186
  Kekule  10110113542D

 18 19  0  0  0  0             22 V2000
   -1.5425   -0.7080    0.0000 O   0  0  0  0  0  0
    1.6135    0.3799    0.0000 O   0  0  0  0  0  0
   -0.2924    0.7469    0.0000 C   0  0  0  0  0  0
   -0.9285    0.3799    0.0000 C   0  0  0  0  0  0
    0.3425    0.3799    0.0000 C   0  0  0  0  0  0
    0.9774    0.7469    0.0000 C   0  0  0  0  0  0
    0.3425   -0.3539    0.0000 C   0  0  0  0  0  0
   -0.9285   -0.3539    0.0000 C   0  0  0  0  0  0
   -0.2924   -0.7210    0.0000 C   0  0  0  0  0  0
    0.9774   -0.7210    0.0000 C   0  0  0  0  0  0
    1.6135   -0.3539    0.0000 C   0  0  0  0  0  0
   -1.5324    0.7289    0.0000 C   0  0  0  0  0  0
   -2.1734    0.3592    0.0000 O   0  0  0  0  0  0
   -1.5322    1.4689    0.0000 O   0  0  0  0  0  0
   -0.2924    1.4599    0.0000 O   0  0  0  0  0  0
   -0.2924   -1.5000    0.0000 C   0  0  0  0  0  0
    0.9774   -1.5000    0.0000 C   0  0  0  0  0  0
    2.2774   -0.7370    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  3  12  13  14
M  SBL   1  1   8
M  SMT   1 HO2C
M  SBV   1   8    0.6039   -0.3489
M  SAL   2  1  15
M  SBL   2  1   6
M  SMT   2 HO
M  SBV   2   6    0.0000   -0.7129
M  SAL   3  1  16
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000    0.7789
M  SAL   4  1  17
M  SBL   4  1  16
M  SMT   4 Me
M  SBV   4  16    0.0000    0.7789
M  SAL   5  1  18
M  SBL   5  1  17
M  SMT   5 Me
M  SBV   5  17   -0.6639    0.3830
M  END
>  <NSC>
186

>  <STRCTYPE>
K

>  <STRC>

$$$$$
377
  Kekule  10110113542D

 29 32  0  0  0  0             11 V2000
   -3.1290    1.3990    0.0000 O   0  0  0  0  0  0
   -3.1290   -1.4509    0.0000 O   0  0  0  0  0  0
    2.6009    1.1369    0.0000 O   0  0  0  0  0  0
    4.2109    1.5049    0.0000 C   0  0  0  0  0  0
    4.8489    1.1369    0.0000 C   0  0  0  0  0  0
    3.5739    1.1369    0.0000 C   0  0  0  0  0  0
    4.8489    0.4010    0.0000 C   0  0  0  0  0  0
    3.5739    0.4010    0.0000 C   0  0  0  0  0  0
    4.2109    0.0329    0.0000 C   0  0  0  0  0  0
    1.2009    1.5049    0.0000 C   0  0  0  0  0  0
    0.5629    1.1369    0.0000 C   0  0  0  0  0  0
    1.8389    1.1369    0.0000 C   0  0  0  0  0  0
    1.8389    0.4010    0.0000 C   0  0  0  0  0  0
    0.5629    0.4010    0.0000 C   0  0  0  0  0  0
    1.2009    0.0329    0.0000 C   0  0  0  0  0  0
   -3.1290    0.7690    0.0000 C   0  0  0  0  0  0
   -2.4920    0.4010    0.0000 C   0  0  0  0  0  0
   -3.7669    0.4010    0.0000 C   0  0  0  0  0  0
   -4.3770    0.7669    0.0000 C   0  0  0  0  0  0
   -5.0139    0.3990    0.0000 C   0  0  0  0  0  0
   -2.4920   -0.3360    0.0000 C   0  0  0  0  0  0
   -3.7669   -0.3360    0.0000 C   0  0  0  0  0  0
   -5.0139   -0.3370    0.0000 C   0  0  0  0  0  0
   -3.1290   -0.7039    0.0000 C   0  0  0  0  0  0
   -4.3770   -0.7060    0.0000 C   0  0  0  0  0  0
   -1.8450   -0.7089    0.0000 O   0  0  0  0  0  0
   -1.7290    0.4010    0.0000 C   0  0  0  0  0  0
   -1.3590    1.0418    0.0000 C   0  0  0  0  0  0
   -0.6190    1.0418    0.0000 C   0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  26
M  SBL   1  1  27
M  SMT   1 OH
M  SBV   1  27   -0.6469    0.3729
M  SAL   2  3  27  28  29
M  SBL   2  2  21  17
M  SMT   2 (CH2)3
M  SBV   2  21   -0.7629    0.0000
M  SBV   2  17    1.1820   -0.6408
M  END
>  <NSC>
377

>  <STRCTYPE>
K

>  <STRC>

$$$$$
740
  Kekule  10110113552D

 33 35  0  0  0  0             24 V2000
    4.5097    1.8617    0.0000 N   0  0  0  0  0  0
    4.5097    0.3937    0.0000 N   0  0  0  0  0  0
    5.7257    1.8787    0.0000 N   0  0  0  0  0  0
    6.3607    0.7777    0.0000 N   0  0  0  0  0  0
    6.3607    1.5117    0.0000 C   0  0  0  0  0  0
    5.1457    1.4947    0.0000 C   0  0  0  0  0  0
    5.1457    0.7607    0.0000 C   0  0  0  0  0  0
    5.7257    0.4107    0.0000 C   0  0  0  0  0  0
    3.8737    1.4947    0.0000 C   0  0  0  0  0  0
    3.8737    0.7607    0.0000 C   0  0  0  0  0  0
    0.4697    1.1277    0.0000 C   0  0  0  0  0  0
   -0.1662    0.7607    0.0000 C   0  0  0  0  0  0
    1.1057    0.7607    0.0000 C   0  0  0  0  0  0
    1.1057    0.0267    0.0000 C   0  0  0  0  0  0
   -0.1662    0.0267    0.0000 C   0  0  0  0  0  0
    0.4697   -0.3402    0.0000 C   0  0  0  0  0  0
   -6.7735   -1.1497    0.0000 C   0  0  0  0  0  0
   -7.4837   -0.9419    0.0000 O   0  0  0  0  0  0
   -6.5984   -1.8687    0.0000 O   0  0  0  0  0  0
   -6.2385   -0.6386    0.0000 C   0  0  0  0  0  0
   -5.5282   -0.8464    0.0000 C   0  0  0  0  0  0
   -4.9932   -0.3352    0.0000 C   0  0  0  0  0  0
   -4.2829   -0.5430    0.0000 N   0  0  0  0  0  0
   -3.7479   -0.0318    0.0000 C   0  0  0  0  0  0
   -4.1283    0.6028    0.0000 O   0  0  0  0  0  0
   -2.2932   -1.1252    0.0000 C   0  0  0  0  0  0
   -1.7581   -0.6140    0.0000 O   0  0  0  0  0  0
   -2.1180   -1.8442    0.0000 O   0  0  0  0  0  0
    1.8697    0.7607    0.0000 N   0  0  0  0  0  0
    2.2397    1.4016    0.0000 C   0  0  0  0  0  0
    2.2397    0.1198    0.0000 C   0  0  0  0  0  0
    5.7257   -0.3882    0.0000 N   0  0  0  0  0  0
    6.9837    1.8717    0.0000 N   0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  9  17  18  19  20  21  22  23  24  25
M  SBL   1  2  29  22
M  SMT   1 HO2CCH2CH2CHNHCO
M  SBV   1  29    2.7000   -0.7899
M  SBV   1  22    3.5817    0.0586
M  SAL   2  3  26  27  28
M  SBL   2  1  29
M  SMT   2 CO2H
M  SBV   2  29   -2.7000    0.7899
M  SAL   3  3  29  30  31
M  SBL   3  2  19  14
M  SMT   3 NMeCH2
M  SBV   3  19   -0.7639    0.0000
M  SBV   3  14    1.6340    0.6408
M  SAL   4  1  32
M  SBL   4  1  12
M  SMT   4 NH2
M  SBV   4  12    0.0000    0.7989
M  SAL   5  1  33
M  SBL   5  1   9
M  SMT   5 NH2
M  SBV   5   9   -0.6230   -0.3599
M  END
>  <NSC>
740

>  <STRCTYPE>
K

>  <STRC>

$$$$$
749
  Kekule  10110113552D

 13 14  0  0  0  0              6 V2000
   -0.6775    0.2594    0.0000 N   0  0  0  0  0  0
   -0.0374   -0.8485    0.0000 N   0  0  0  0  0  0
   -0.0374    1.2394    0.0000 O   0  0  0  0  0  0
   -0.0374   -1.2705    0.0000 H   0  0  0  0  0  0
    1.2274    0.6204    0.0000 N   0  0  0  0  0  0
    1.2274    0.8904    0.0000 H   0  0  0  0  0  0
    1.7824   -0.4795    0.0000 N   0  0  0  0  0  0
    1.7824    0.3004    0.0000 N   0  0  0  0  0  0
   -0.0374    0.6284    0.0000 C   0  0  0  0  0  0
    0.6014    0.2594    0.0000 C   0  0  0  0  0  0
    0.6014   -0.4795    0.0000 C   0  0  0  0  0  0
   -0.6775   -0.4795    0.0000 C   0  0  0  0  0  0
   -1.3424   -0.8635    0.0000 N   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  13
M  SBL   1  1  14
M  SMT   1 H2N
M  SBV   1  14    0.6649    0.3839
M  END
>  <NSC>
749

>  <STRCTYPE>
K

>  <STRC>

$$$$$
750
  Kekule  10110113552D

 14 13  0  0  0  0              4 V2000
   -3.2391   -0.8660    0.0000 C   0  0  0  0  0  0
   -3.7391    0.0000    0.0000 S   0  0  0  0  0  0
   -4.6051   -0.4999    0.0000 O   0  0  0  0  0  0
   -4.2390    0.8660    0.0000 O   0  0  0  0  0  0
   -2.8730    0.5000    0.0000 O   0  0  0  0  0  0
   -2.0070    0.0000    0.0000 C   0  0  0  0  0  0
   -1.1410    0.5000    0.0000 C   0  0  0  0  0  0
   -0.2750   -0.0000    0.0000 C   0  0  0  0  0  0
    0.5910    0.4999    0.0000 C   0  0  0  0  0  0
    1.4570   -0.0000    0.0000 O   0  0  0  0  0  0
    2.3230    0.4999    0.0000 S   0  0  0  0  0  0
    1.8230    1.3660    0.0000 O   0  0  0  0  0  0
    2.8230   -0.3660    0.0000 O   0  0  0  0  0  0
    3.1891    0.9999    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1 14   1   2   3   4   5   6   7   8   9  10  11  12  13  14
M  SMT   1 MeSO2O(CH2)4OSO2Me
M  END
>  <NSC>
750

>  <STRCTYPE>
K

>  <STRC>

$$$$$
755
  Kekule  10110113552D

 12 13  0  0  0  0              1 V2000
   -1.2544    0.2540    0.0000 N   0  0  0  0  0  0
   -0.6194    1.2340    0.0000 S   0  0  0  0  0  0
   -0.6194   -0.8449    0.0000 N   0  0  0  0  0  0
   -0.6194   -1.2760    0.0000 H   0  0  0  0  0  0
    0.6245    0.6060    0.0000 N   0  0  0  0  0  0
    0.6245    0.8969    0.0000 H   0  0  0  0  0  0
    1.2055   -0.4789    0.0000 N   0  0  0  0  0  0
   -0.6194    0.6200    0.0000 C   0  0  0  0  0  0
    0.0145    0.2540    0.0000 C   0  0  0  0  0  0
    0.0145   -0.4789    0.0000 C   0  0  0  0  0  0
    1.2055    0.2699    0.0000 C   0  0  0  0  0  0
   -1.2544   -0.4789    0.0000 C   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <NSC>
755

>  <STRCTYPE>
K

>  <STRC>

$$$$$
757
  Kekule  10110113552D

 30 32  0  0  0  0             22 V2000
   -1.7627   -1.5440    0.0000 O   0  0  0  0  0  0
   -0.7617   -1.2290    0.0000 H   0  0  0  0  0  0
    0.8432    2.0199    0.0000 C   0  0  0  0  0  0
    1.4812    1.6519    0.0000 C   0  0  0  0  0  0
    0.2052    1.6519    0.0000 C   0  0  0  0  0  0
    1.4812    0.9149    0.0000 C   0  0  0  0  0  0
    0.2052    0.9149    0.0000 C   0  0  0  0  0  0
    0.8432    0.5459    0.0000 C   0  0  0  0  0  0
   -0.4327    0.5459    0.0000 C   0  0  0  0  0  0
   -1.0577    0.9079    0.0000 C   0  0  0  0  0  0
   -1.6867    0.5449    0.0000 C   0  0  0  0  0  0
    0.8432   -0.1900    0.0000 C   0  0  0  0  0  0
   -0.4327   -0.1900    0.0000 C   0  0  0  0  0  0
   -1.6867   -0.1900    0.0000 C   0  0  0  0  0  0
    0.5832   -0.8800    0.0000 C   0  0  0  0  0  0
   -0.6857   -0.9100    0.0000 C   0  0  0  0  0  0
   -0.1567   -0.8800    0.0000 C   0  0  0  0  0  0
   -1.3967   -0.9100    0.0000 C   0  0  0  0  0  0
   -2.2957   -0.5420    0.0000 O   0  0  0  0  0  0
   -2.9367   -0.1723    0.0000 C   0  0  0  0  0  0
   -0.3847    1.9919    0.0000 O   0  0  0  0  0  0
   -1.0252    1.6214    0.0000 C   0  0  0  0  0  0
   -0.1567   -1.6400    0.0000 N   0  0  0  0  0  0
    0.4841   -2.0099    0.0000 C   0  0  0  0  0  0
    1.1249   -1.6399    0.0000 O   0  0  0  0  0  0
    0.4841   -2.7499    0.0000 C   0  0  0  0  0  0
    0.8432    2.7099    0.0000 O   0  0  0  0  0  0
    1.4841    3.0799    0.0000 C   0  0  0  0  0  0
    2.1062    2.0119    0.0000 O   0  0  0  0  0  0
    2.7467    1.6413    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
 17  2  1  1  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  19  20
M  SBL   1  1  22
M  SMT   1 MeO
M  SBV   1  22    0.6089    0.3520
M  SAL   2  2  21  22
M  SBL   2  1   9
M  SMT   2 MeO
M  SBV   2   9    0.5899   -0.3400
M  SAL   3  4  23  24  25  26
M  SBL   3  1  25
M  SMT   3 NHAc
M  SBV   3  25    0.0000    0.7599
M  SAL   4  2  27  28
M  SBL   4  1   5
M  SMT   4 OMe
M  SBV   4   5    0.0000   -0.6899
M  SAL   5  2  29  30
M  SBL   5  1   7
M  SMT   5 OMe
M  SBV   5   7   -0.6250   -0.3600
M  END
>  <NSC>
757

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1011
  Kekule  10110113552D

 28 31  0  0  0  0             21 V2000
    3.2044    0.2869    0.0000 N   0  0  0  0  0  0
    0.0454    2.0769    0.0000 C   0  0  0  0  0  0
   -0.5915    1.7089    0.0000 C   0  0  0  0  0  0
    0.6834    1.7089    0.0000 C   0  0  0  0  0  0
    0.6834    0.9729    0.0000 C   0  0  0  0  0  0
   -0.5915    0.9729    0.0000 C   0  0  0  0  0  0
    1.9264    0.2889    0.0000 C   0  0  0  0  0  0
    2.5664   -0.0810    0.0000 C   0  0  0  0  0  0
    2.5664   -0.8170    0.0000 C   0  0  0  0  0  0
    1.2895   -0.8149    0.0000 C   0  0  0  0  0  0
    1.9264   -1.1830    0.0000 C   0  0  0  0  0  0
    3.2044   -1.1859    0.0000 C   0  0  0  0  0  0
    3.8414   -0.0810    0.0000 C   0  0  0  0  0  0
    3.8414   -0.8170    0.0000 C   0  0  0  0  0  0
   -1.8734    0.2889    0.0000 C   0  0  0  0  0  0
   -2.5105   -0.0790    0.0000 C   0  0  0  0  0  0
   -1.2355   -0.0790    0.0000 C   0  0  0  0  0  0
   -1.2355   -0.8149    0.0000 C   0  0  0  0  0  0
   -2.5105   -0.8149    0.0000 C   0  0  0  0  0  0
   -1.8734   -1.1830    0.0000 C   0  0  0  0  0  0
    1.9264    0.9189    0.0000 O   0  0  0  0  0  0
   -3.1405   -1.1790    0.0000 C   0  0  0  0  0  0
   -3.7814   -0.8092    0.0000 O   0  0  0  0  0  0
   -3.1402   -1.9189    0.0000 O   0  0  0  0  0  0
    1.2895   -0.0790    0.0000 C   0  0  0  0  0  0
    0.0454    0.6049    0.0000 C   0  0  0  0  0  0
   -0.6745   -0.0790    0.0000 N   0  0  0  0  0  0
    0.0454   -0.0790    0.0000 C   0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 26  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  22  23  24
M  SBL   1  1  26
M  SMT   1 HOOC
M  SBV   1  26    0.6299    0.3640
M  SAL   2  1  21
M  SBL   2  1  10
M  SMT   2 HO
M  SBV   2  10    0.0000   -0.6299
M  SAL   3  1  27
M  SBL   3  2  23  31
M  SMT   3 NH
M  SBV   3  23   -0.5610    0.0000
M  SBV   3  31    0.7199    0.0000
M  SAL   4  1  28
M  SBL   4  3  29  30  31
M  SMT   4 CH
M  SBV   4  29    1.2440    0.0000
M  SBV   4  30    0.0000    0.6840
M  SBV   4  31   -0.7199    0.0000
M  END
>  <NSC>
1011

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1026
  Kekule  10110113552D

  9  9  0  0  0  0             10 V2000
   -0.7257    0.7194    0.0000 C   0  0  0  0  0  0
   -1.3227    0.2864    0.0000 C   0  0  0  0  0  0
   -0.1287    0.2864    0.0000 C   0  0  0  0  0  0
   -0.3567   -0.4155    0.0000 C   0  0  0  0  0  0
   -1.0947   -0.4155    0.0000 C   0  0  0  0  0  0
    0.5052    0.6524    0.0000 N   0  0  0  0  0  0
    0.6012    0.0904    0.0000 C   0  0  0  0  0  0
    1.1247    0.6134    0.0000 O   0  0  0  0  0  0
    0.7924   -0.6244    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   6
M  SBL   1  1   5
M  SMT   1 NH2
M  SBV   1   5   -0.6339   -0.3660
M  SAL   2  3   7   8   9
M  SBL   2  1   6
M  SMT   2 CO2H
M  SBV   2   6   -0.7299    0.1960
M  END
>  <NSC>
1026

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1027
  Kekule  10110113552D

  9  8  0  0  0  0              4 V2000
   -0.8910    1.2325    0.0000 C   0  0  0  0  0  0
   -0.8910    2.2325    0.0000 C   0  0  0  0  0  0
   -1.8910    1.2325    0.0000 C   0  0  0  0  0  0
    0.1089    1.2325    0.0000 Br  0  0  0  0  0  0
   -0.8910    0.2325    0.0000 C   0  0  0  0  0  0
   -1.7570   -0.2674    0.0000 O   0  0  0  0  0  0
   -0.0250   -0.2675    0.0000 C   0  0  0  0  0  0
    0.8410    0.2324    0.0000 Br  0  0  0  0  0  0
   -0.0250   -1.2675    0.0000 Br  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  9   1   2   3   4   5   6   7   8   9
M  SMT   1 CMe2BrCOCHBr2
M  END
>  <NSC>
1027

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1620
  Kekule  10110113552D

 17 19  0  0  0  0             12 V2000
   -1.1844    1.0820    0.0000 N   0  0  0  0  0  0
   -0.5484    2.1830    0.0000 N   0  0  0  0  0  0
   -0.3214   -2.0669    0.0000 O   0  0  0  0  0  0
    0.7495    2.1990    0.0000 N   0  0  0  0  0  0
    0.7495    2.4590    0.0000 H   0  0  0  0  0  0
    1.3405    1.8580    0.0000 N   0  0  0  0  0  0
    0.0875    1.8160    0.0000 C   0  0  0  0  0  0
    0.0875    1.0820    0.0000 C   0  0  0  0  0  0
   -0.5484    0.7149    0.0000 C   0  0  0  0  0  0
    1.3405    1.0820    0.0000 C   0  0  0  0  0  0
   -1.1844    1.8160    0.0000 C   0  0  0  0  0  0
   -0.5484   -1.3689    0.0000 C   0  0  0  0  0  0
   -1.2824   -1.3689    0.0000 C   0  0  0  0  0  0
   -1.5094   -2.0669    0.0000 C   0  0  0  0  0  0
   -0.9154   -2.4980    0.0000 C   0  0  0  0  0  0
   -0.5484   -0.0279    0.0000 N   0  0  0  0  0  0
   -0.5484   -0.7079    0.0000 C   0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  16
M  SBL   1  2  14  19
M  SMT   1 NH
M  SBV   1  14    0.0000    0.7429
M  SBV   1  19    0.0000   -0.6800
M  SAL   2  1  17
M  SBL   2  2  16  19
M  SMT   2 CH2
M  SBV   2  16    0.0000   -0.6610
M  SBV   2  19    0.0000    0.6800
M  END
>  <NSC>
1620

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1771
  Kekule  10110113552D

 12 11  0  0  0  0              4 V2000
   -0.9999    1.2815    0.0000 N   0  0  0  0  0  0
   -1.4999    2.1475    0.0000 C   0  0  0  0  0  0
    0.0000    1.2815    0.0000 C   0  0  0  0  0  0
   -1.4999    0.4155    0.0000 C   0  0  0  0  0  0
   -2.4999    0.4155    0.0000 S   0  0  0  0  0  0
   -1.0000   -0.4505    0.0000 S   0  0  0  0  0  0
   -0.0000   -0.4505    0.0000 S   0  0  0  0  0  0
    0.5000    0.4155    0.0000 C   0  0  0  0  0  0
    1.5000    0.4155    0.0000 S   0  0  0  0  0  0
    0.9999   -0.4505    0.0000 N   0  0  0  0  0  0
    1.9999   -0.4505    0.0000 C   0  0  0  0  0  0
    0.4999   -1.3165    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1 12   1   2   3   4   5   6   7   8   9  10  11  12
M  SMT   1 NMe2C(S)SSC(S)NMe2
M  END
>  <NSC>
1771

>  <STRCTYPE>
K

>  <STRC>

$$$$$
1906
  Kekule  10110113552D

 16 16  0  0  0  0              6 V2000
    2.7449    0.5299    0.0000 C   0  0  0  0  0  0
    2.2149    0.5299    0.0000 C   0  0  0  0  0  0
   -2.2649    0.5299    0.0000 C   0  0  0  0  0  0
   -2.7949    0.5299    0.0000 C   0  0  0  0  0  0
    3.2749    0.0000    0.0000 C   0  0  0  0  0  0
   -3.3249    0.0000    0.0000 C   0  0  0  0  0  0
    2.7149   -0.5199    0.0000 C   0  0  0  0  0  0
    2.2449   -0.5199    0.0000 C   0  0  0  0  0  0
   -2.2949   -0.5199    0.0000 C   0  0  0  0  0  0
   -2.7649   -0.5199    0.0000 C   0  0  0  0  0  0
   -1.7450    0.0000    0.0000 N   0  0  0  0  0  0
   -1.2649    0.0000    0.0000 C   0  0  0  0  0  0
   -1.2649    0.4799    0.0000 S   0  0  0  0  0  0
    1.1649    0.0000    0.0000 H   0  0  0  0  0  0
    1.6949    0.0000    0.0000 N   0  0  0  0  0  0
   -0.6850    0.0000    0.0000 S   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  16
M  SBL   1  1  15
M  SMT   1 SH
M  SBV   1  15   -0.5799    0.0000
M  END
>  <NSC>
1906

>  <STRCTYPE>
K

>  <STRC>

$$$$$
2186
  Kekule  10110113552D

 32 35  0  0  0  0             26 V2000
    0.0051    1.8248    0.0000 C   0  0  0  0  0  0
   -1.0548    1.8248    0.0000 C   0  0  0  0  0  0
   -0.5748    1.3048    0.0000 C   0  0  0  0  0  0
   -1.6348    1.2748    0.0000 C   0  0  0  0  0  0
    0.0051    0.7748    0.0000 C   0  0  0  0  0  0
   -0.5748    0.7748    0.0000 C   0  0  0  0  0  0
   -1.6348    0.7728    0.0000 C   0  0  0  0  0  0
   -1.0548    0.2448    0.0000 C   0  0  0  0  0  0
    2.3751   -0.0151    0.0000 C   0  0  0  0  0  0
    1.8751   -0.0151    0.0000 C   0  0  0  0  0  0
   -2.1148   -0.2851    0.0000 C   0  0  0  0  0  0
    2.9351   -0.5451    0.0000 C   0  0  0  0  0  0
    1.3251   -0.5451    0.0000 C   0  0  0  0  0  0
   -1.6048   -0.8351    0.0000 C   0  0  0  0  0  0
   -2.6948   -0.8051    0.0000 C   0  0  0  0  0  0
    2.3751   -1.0751    0.0000 C   0  0  0  0  0  0
    1.8751   -1.0751    0.0000 C   0  0  0  0  0  0
   -1.6048   -1.3651    0.0000 C   0  0  0  0  0  0
   -2.6948   -1.3381    0.0000 C   0  0  0  0  0  0
   -2.1148   -1.8651    0.0000 C   0  0  0  0  0  0
    0.0051    2.3088    0.0000 O   0  0  0  0  0  0
    0.5251    1.3048    0.0000 O   0  0  0  0  0  0
   -3.2548   -1.8981    0.0000 O   0  0  0  0  0  0
   -1.0538   -1.3651    0.0000 C   0  0  0  0  0  0
    1.3601    0.4998    0.0000 C   0  0  0  0  0  0
    2.9301   -1.6301    0.0000 C   0  0  0  0  0  0
    3.6448   -1.4385    0.0000 C   0  0  0  0  0  0
    2.7385   -2.3448    0.0000 C   0  0  0  0  0  0
    3.4351   -0.5451    0.0000 O   0  0  0  0  0  0
   -3.6158   -0.2291    0.0000 C   0  0  0  0  0  0
   -4.2694   -0.5762    0.0000 C   0  0  0  0  0  0
   -3.5897    0.5104    0.0000 C   0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 22  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  3  30  31  32
M  SBL   1  1  25
M  SMT   1 i~Pr
M  SBV   1  25    0.9209   -0.5760
M  SAL   2  1  23
M  SBL   2  1  31
M  SMT   2 HO
M  SBV   2  31    0.5600    0.5600
M  SAL   3  1  24
M  SBL   3  1  29
M  SMT   3 Me
M  SBV   3  29   -0.5510    0.0000
M  SAL   4  1  25
M  SBL   4  1  17
M  SMT   4 Me
M  SBV   4  17    0.5149   -0.5149
M  SAL   5  3  26  27  28
M  SBL   5  1  27
M  SMT   5 Pr~i
M  SBV   5  27   -0.5550    0.5550
M  SAL   6  1  29
M  SBL   6  1  21
M  SMT   6 OH
M  SBV   6  21   -0.5000    0.0000
M  END
>  <NSC>
2186

>  <STRCTYPE>
K

>  <STRC>

$$$$$
2979
  Kekule  10110113552D

 26 28  0  0  0  0             28 V2000
    0.3694    1.8177    0.0000 C   0  0  0  0  0  0
    0.8494    1.2577    0.0000 C   0  0  0  0  0  0
   -0.1605    1.2597    0.0000 C   0  0  0  0  0  0
    0.8494    0.7557    0.0000 C   0  0  0  0  0  0
   -0.1605    0.7577    0.0000 C   0  0  0  0  0  0
   -1.2105    0.7577    0.0000 C   0  0  0  0  0  0
    0.3194    0.2277    0.0000 C   0  0  0  0  0  0
   -0.7405    0.2277    0.0000 C   0  0  0  0  0  0
   -1.7905    0.2077    0.0000 C   0  0  0  0  0  0
    0.3194   -0.2942    0.0000 C   0  0  0  0  0  0
   -0.7405   -0.2942    0.0000 C   0  0  0  0  0  0
   -1.7905   -0.2942    0.0000 C   0  0  0  0  0  0
   -0.1605   -0.8222    0.0000 C   0  0  0  0  0  0
   -1.2105   -0.8222    0.0000 C   0  0  0  0  0  0
    0.9744   -0.4272    0.0000 Cl  0  0  0  0  0  0
    0.9544   -0.9292    0.0000 Cl  0  0  0  0  0  0
    1.4794    0.1257    0.0000 Cl  0  0  0  0  0  0
    1.4905    0.6167    0.0000 Cl  0  0  0  0  0  0
   -1.7655   -1.3772    0.0000 C   0  0  0  0  0  0
   -0.6605   -1.3722    0.0000 C   0  0  0  0  0  0
    0.0349   -1.1859    0.0000 O   0  0  0  0  0  0
   -0.8468   -2.0677    0.0000 O   0  0  0  0  0  0
   -0.7405    2.0277    0.0000 C   0  0  0  0  0  0
    1.3704    1.2577    0.0000 C   0  0  0  0  0  0
    1.3704    1.7377    0.0000 C   0  0  0  0  0  0
    2.2205    1.2577    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  1  23
M  SMT   1 H3C
M  SBV   1  23    0.5550    0.5550
M  SAL   2  3  20  21  22
M  SBL   2  1  24
M  SMT   2 CO2H
M  SBV   2  24   -0.5500    0.5500
M  SAL   3  1  23
M  SBL   3  1  16
M  SMT   3 CH3
M  SBV   3  16    0.0000   -1.7999
M  SAL   4  1  24
M  SBL   4  3   5  27  28
M  SMT   4 CH
M  SBV   4   5   -0.5210    0.0000
M  SBV   4  27    0.0000    0.4799
M  SBV   4  28    0.8500    0.0000
M  SAL   5  1  25
M  SBL   5  1  27
M  SMT   5 CH3
M  SBV   5  27    0.0000   -0.4799
M  SAL   6  1  26
M  SBL   6  1  28
M  SMT   6 CH3
M  SBV   6  28   -0.8500    0.0000
M  END
>  <NSC>
2979

>  <STRCTYPE>
K

>  <STRC>

$$$$$
3852
  Kekule  10110113552D

 13 14  0  0  0  0             10 V2000
    0.5264    0.9599    0.0000 N   0  0  0  0  0  0
   -0.6905    0.9579    0.0000 C   0  0  0  0  0  0
   -0.1105    0.5919    0.0000 C   0  0  0  0  0  0
   -1.3274    0.5899    0.0000 C   0  0  0  0  0  0
   -0.1105   -0.1430    0.0000 C   0  0  0  0  0  0
   -1.3274   -0.1460    0.0000 C   0  0  0  0  0  0
    0.5264   -0.5110    0.0000 C   0  0  0  0  0  0
    1.1635    0.5919    0.0000 C   0  0  0  0  0  0
    1.1635   -0.1430    0.0000 C   0  0  0  0  0  0
   -0.6905   -0.5130    0.0000 C   0  0  0  0  0  0
   -0.6905    1.5899    0.0000 O   0  0  0  0  0  0
   -0.6905   -1.2600    0.0000 N   0  0  0  0  0  0
   -0.0496   -1.6299    0.0000 O   0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  11
M  SBL   1  1   5
M  SMT   1 HO
M  SBV   1   5    0.0000   -0.6319
M  SAL   2  2  12  13
M  SBL   2  1  13
M  SMT   2 ON
M  SBV   2  13    0.0000    0.7469
M  END
>  <NSC>
3852

>  <STRCTYPE>
K

>  <STRC>

$$$$$
3905
  Kekule  10110113552D

 18 20  0  0  0  0              1 V2000
   -2.1475    0.7290    0.0000 N   0  0  0  0  0  0
   -0.1474    0.7290    0.0000 N   0  0  0  0  0  0
    1.9424    0.7290    0.0000 N   0  0  0  0  0  0
    2.5774    0.3620    0.0000 C   0  0  0  0  0  0
    2.5774   -0.3719    0.0000 C   0  0  0  0  0  0
    1.9424   -0.7390    0.0000 C   0  0  0  0  0  0
    1.3075   -0.3719    0.0000 C   0  0  0  0  0  0
    1.3075    0.3620    0.0000 C   0  0  0  0  0  0
    0.4874    0.3620    0.0000 C   0  0  0  0  0  0
    0.4874   -0.3719    0.0000 C   0  0  0  0  0  0
   -0.1474   -0.7390    0.0000 C   0  0  0  0  0  0
   -0.7824   -0.3719    0.0000 C   0  0  0  0  0  0
   -0.7824    0.3620    0.0000 C   0  0  0  0  0  0
   -1.5124    0.3620    0.0000 C   0  0  0  0  0  0
   -1.5124   -0.3719    0.0000 C   0  0  0  0  0  0
   -2.1475   -0.7390    0.0000 C   0  0  0  0  0  0
   -2.7825   -0.3719    0.0000 C   0  0  0  0  0  0
   -2.7825    0.3620    0.0000 C   0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <NSC>
3905

>  <STRCTYPE>
K

>  <STRC>

$$$$$
3970
  Kekule  10110113552D

 10 10  0  0  0  0              1 V2000
   -0.0409    1.0559    0.0000 C   0  0  0  0  0  0
    0.4599    0.5550    0.0000 C   0  0  0  0  0  0
   -0.5709    0.5259    0.0000 C   0  0  0  0  0  0
   -0.0700   -0.4949    0.0000 C   0  0  0  0  0  0
   -1.1259   -0.5489    0.0000 H   0  0  0  0  0  0
   -0.5709    0.0060    0.0000 N   0  0  0  0  0  0
   -0.0700   -1.0749    0.0000 O   0  0  0  0  0  0
    0.4599    0.0350    0.0000 N   0  0  0  0  0  0
    0.9960    1.0909    0.0000 O   0  0  0  0  0  0
    1.0199   -0.5249    0.0000 H   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  9  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <NSC>
3970

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4114
  Kekule  10110113552D

 16 16  0  0  0  0              6 V2000
   -2.9419   -0.3635    0.0000 H   0  0  0  0  0  0
   -2.6579   -0.2874    0.0000 N   0  0  0  0  0  0
   -1.3919    0.4434    0.0000 O   0  0  0  0  0  0
    0.3820   -0.3674    0.0000 O   0  0  0  0  0  0
    1.6480    0.3634    0.0000 N   0  0  0  0  0  0
   -2.0249    0.8084    0.0000 C   0  0  0  0  0  0
   -2.6579    0.4434    0.0000 C   0  0  0  0  0  0
    1.0150    0.7284    0.0000 C   0  0  0  0  0  0
    0.3820    0.3634    0.0000 C   0  0  0  0  0  0
   -1.3919   -0.2874    0.0000 C   0  0  0  0  0  0
   -2.0249   -0.6524    0.0000 C   0  0  0  0  0  0
    1.6480   -0.3674    0.0000 C   0  0  0  0  0  0
    1.0150   -0.7324    0.0000 C   0  0  0  0  0  0
    2.2660    0.7194    0.0000 C   0  0  0  0  0  0
    2.8979    0.3538    0.0000 S   0  0  0  0  0  0
    2.2667    1.4494    0.0000 S   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  14  15  16
M  SBL   1  1  10
M  SMT   1 CS2H
M  SBV   1  10   -0.6179   -0.3560
M  END
>  <NSC>
4114

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4170
  Kekule  10110113552D

 13 14  0  0  0  0              6 V2000
    0.2500    0.8140    0.0000 C   0  0  0  0  0  0
   -0.8259    0.7890    0.0000 C   0  0  0  0  0  0
    0.7500    0.3140    0.0000 C   0  0  0  0  0  0
   -0.3009    0.2630    0.0000 C   0  0  0  0  0  0
   -1.3659    0.2490    0.0000 C   0  0  0  0  0  0
    0.7500   -0.2159    0.0000 C   0  0  0  0  0  0
   -0.3009   -0.2399    0.0000 C   0  0  0  0  0  0
   -1.3659   -0.2389    0.0000 C   0  0  0  0  0  0
    0.2130   -0.7539    0.0000 C   0  0  0  0  0  0
   -0.8330   -0.7719    0.0000 C   0  0  0  0  0  0
    0.2500    1.2970    0.0000 O   0  0  0  0  0  0
    0.2130   -1.3339    0.0000 O   0  0  0  0  0  0
    1.2799    0.8440    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  13
M  SBL   1  1   7
M  SMT   1 Me
M  SBV   1   7   -0.5299   -0.5299
M  END
>  <NSC>
4170

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4280
  Kekule  10110113552D

 16 18  0  0  0  0             10 V2000
   -0.4639   -0.1729    0.0000 N   0  0  0  0  0  0
    0.7560    0.5370    0.0000 N   0  0  0  0  0  0
    1.3899    0.9029    0.0000 C   0  0  0  0  0  0
    2.0239    0.5370    0.0000 C   0  0  0  0  0  0
    2.0239   -0.1949    0.0000 C   0  0  0  0  0  0
    1.3899   -0.5610    0.0000 C   0  0  0  0  0  0
    0.7560   -0.1949    0.0000 C   0  0  0  0  0  0
    0.1700   -0.5389    0.0000 C   0  0  0  0  0  0
    1.3860   -1.2450    0.0000 C   0  0  0  0  0  0
    0.1700   -1.2710    0.0000 C   0  0  0  0  0  0
    0.7520   -1.6110    0.0000 C   0  0  0  0  0  0
   -0.4639   -1.6369    0.0000 C   0  0  0  0  0  0
   -1.0979   -1.2710    0.0000 C   0  0  0  0  0  0
   -1.0979   -0.5389    0.0000 C   0  0  0  0  0  0
   -1.7969    0.0149    0.0000 C   0  0  0  0  0  0
    1.3899    1.5970    0.0000 C   0  0  0  0  0  0
  1 14  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  15
M  SBL   1  1  18
M  SMT   1 Me
M  SBV   1  18    0.6990   -0.5539
M  SAL   2  1  16
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6    0.0000   -0.6940
M  END
>  <NSC>
4280

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4320
  Kekule  10110113552D

 50 56  0  0  0  0             44 V2000
   -4.4134   -1.1720    0.0000 O   0  0  0  0  0  0
   -3.0114   -1.5379    0.0000 O   0  0  0  0  0  0
   -1.4004   -0.4409    0.0000 O   0  0  0  0  0  0
    0.0004   -0.8070    0.0000 O   0  0  0  0  0  0
    1.3495    0.5799    0.0000 O   0  0  0  0  0  0
    5.1334    3.2579    0.0000 O   0  0  0  0  0  0
    6.4724    3.0279    0.0000 O   0  0  0  0  0  0
    5.7245    2.8280    0.0000 C   0  0  0  0  0  0
    5.4984    2.1319    0.0000 C   0  0  0  0  0  0
    4.7674    2.1319    0.0000 C   0  0  0  0  0  0
    4.5415    2.8280    0.0000 C   0  0  0  0  0  0
    4.7674    1.4120    0.0000 C   0  0  0  0  0  0
    5.4074    1.0430    0.0000 C   0  0  0  0  0  0
    4.1405    1.0509    0.0000 C   0  0  0  0  0  0
    3.5074    1.4160    0.0000 C   0  0  0  0  0  0
    2.8734    1.0509    0.0000 C   0  0  0  0  0  0
    5.4074    0.3189    0.0000 C   0  0  0  0  0  0
    4.1405    0.3189    0.0000 C   0  0  0  0  0  0
    2.8734    0.3189    0.0000 C   0  0  0  0  0  0
    3.5074   -0.0469    0.0000 C   0  0  0  0  0  0
    2.2474   -0.0749    0.0000 C   0  0  0  0  0  0
    1.6135    0.2910    0.0000 C   0  0  0  0  0  0
    0.9804   -0.0749    0.0000 C   0  0  0  0  0  0
    3.5145   -0.8070    0.0000 C   0  0  0  0  0  0
    2.2474   -0.8070    0.0000 C   0  0  0  0  0  0
    0.9804   -0.8070    0.0000 C   0  0  0  0  0  0
    2.8805   -1.1720    0.0000 C   0  0  0  0  0  0
    1.6135   -1.1720    0.0000 C   0  0  0  0  0  0
   -2.0334   -0.8070    0.0000 C   0  0  0  0  0  0
   -2.0334   -1.5379    0.0000 C   0  0  0  0  0  0
   -1.4004   -1.9040    0.0000 C   0  0  0  0  0  0
   -0.7674   -0.8070    0.0000 C   0  0  0  0  0  0
   -0.7674   -1.5379    0.0000 C   0  0  0  0  0  0
   -5.0474   -1.5379    0.0000 C   0  0  0  0  0  0
   -5.0474   -2.2699    0.0000 C   0  0  0  0  0  0
   -4.4134   -2.6349    0.0000 C   0  0  0  0  0  0
   -3.7804   -1.5379    0.0000 C   0  0  0  0  0  0
   -3.7804   -2.2699    0.0000 C   0  0  0  0  0  0
   -7.1630   -1.4576    0.0000 O   0  0  0  0  0  0
   -6.6075   -0.9840    0.0000 C   0  0  0  0  0  0
   -5.6805   -2.6349    0.0000 O   0  0  0  0  0  0
   -4.4134   -3.3320    0.0000 O   0  0  0  0  0  0
   -3.0985   -2.6629    0.0000 O   0  0  0  0  0  0
   -2.9714   -0.2649    0.0000 C   0  0  0  0  0  0
   -1.4004   -2.6009    0.0000 O   0  0  0  0  0  0
   -0.7683   -2.9659    0.0000 C   0  0  0  0  0  0
    1.8695    0.5799    0.0000 C   0  0  0  0  0  0
    2.2474   -1.5299    0.0000 O   0  0  0  0  0  0
    4.1405    1.6909    0.0000 C   0  0  0  0  0  0
    4.8095   -0.0669    0.0000 O   0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 37  1  0  0  0  0
  2 30  1  0  0  0  0
  2 37  1  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 47  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 45  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 38  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 45 46  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  2  39  40
M  SBL   1  1  48
M  SMT   1 HOCH2
M  SBV   1  48    1.5599   -0.5539
M  SAL   2  1  41
M  SBL   2  1  50
M  SMT   2 HO
M  SBV   2  50    0.6330    0.3649
M  SAL   3  1  42
M  SBL   3  1  52
M  SMT   3 OH
M  SBV   3  52    0.0000    0.6970
M  SAL   4  1  43
M  SBL   4  1  54
M  SMT   4 OH
M  SBV   4  54   -0.6819    0.3929
M  SAL   5  1  44
M  SBL   5  1  42
M  SMT   5 Me
M  SBV   5  42    0.9380   -0.5420
M  SAL   6  2  45  46
M  SBL   6  1  45
M  SMT   6 OMe
M  SBV   6  45    0.0000    0.6969
M  SAL   7  1  47
M  SBL   7  2   9  33
M  SMT   7 CH
M  SBV   7   9   -0.5199    0.0000
M  SBV   7  33    0.3779   -0.6549
M  SAL   8  1  48
M  SBL   8  1  39
M  SMT   8 OH
M  SBV   8  39    0.0000    0.7229
M  SAL   9  1  49
M  SBL   9  1  22
M  SMT   9 Me
M  SBV   9  22    0.0000   -0.6399
M  SAL  10  1  50
M  SBL  10  1  27
M  SMT  10 OH
M  SBV  10  27   -0.6690    0.3859
M  END
>  <NSC>
4320

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4644
  Kekule  10110113552D

 32 36  0  0  0  0             40 V2000
    1.3280    1.9755    0.0000 C   0  0  0  0  0  0
    2.5980    1.9755    0.0000 C   0  0  0  0  0  0
    2.5980    1.2005    0.0000 C   0  0  0  0  0  0
    1.3280    1.2055    0.0000 C   0  0  0  0  0  0
    1.9670    0.8365    0.0000 C   0  0  0  0  0  0
    0.6890    0.8365    0.0000 C   0  0  0  0  0  0
    0.0590    1.2345    0.0000 C   0  0  0  0  0  0
   -0.5809    0.8655    0.0000 C   0  0  0  0  0  0
    1.9670    0.0985    0.0000 C   0  0  0  0  0  0
    0.6890    0.0985    0.0000 C   0  0  0  0  0  0
   -0.5809    0.1274    0.0000 C   0  0  0  0  0  0
    1.3280   -0.2714    0.0000 C   0  0  0  0  0  0
    0.0590   -0.2414    0.0000 C   0  0  0  0  0  0
   -1.2199   -0.2414    0.0000 C   0  0  0  0  0  0
   -1.8599    0.1274    0.0000 C   0  0  0  0  0  0
   -2.4989   -0.2414    0.0000 C   0  0  0  0  0  0
    0.0590   -0.9805    0.0000 C   0  0  0  0  0  0
   -1.2199   -0.9805    0.0000 C   0  0  0  0  0  0
   -2.4989   -0.9805    0.0000 C   0  0  0  0  0  0
   -0.5809   -1.3494    0.0000 C   0  0  0  0  0  0
   -1.8599   -1.3494    0.0000 C   0  0  0  0  0  0
   -3.1139   -1.3355    0.0000 O   0  0  0  0  0  0
   -2.6079   -2.6455    0.0000 C   0  0  0  0  0  0
   -1.5579    0.3435    0.0000 C   0  0  0  0  0  0
   -1.4579   -2.0444    0.0000 C   0  0  0  0  0  0
    0.5910    2.6725    0.0000 C   0  0  0  0  0  0
    0.8280   -1.5744    0.0000 C   0  0  0  0  0  0
    1.1410    2.6725    0.0000 C   0  0  0  0  0  0
    1.6641    3.1959    0.0000 C   0  0  0  0  0  0
    1.0720   -0.5654    0.0000 C   0  0  0  0  0  0
    2.6510    0.4415    0.0000 C   0  0  0  0  0  0
    3.2919    0.8114    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  22
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.6150    0.3549
M  SAL   2  1  23
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2  32    0.7480    1.2960
M  SAL   3  1  24
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24    0.3380   -0.5849
M  SAL   4  1  25
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4  33   -0.4019    0.6949
M  SAL   5  1  26
M  SBL   5  1  34
M  SMT   5 H2C
M  SBV   5  34    0.5500    0.0000
M  SAL   6  1  27
M  SBL   6  1  21
M  SMT   6 Me
M  SBV   6  21   -0.7689    1.3329
M  SAL   7  2  28  29
M  SBL   7  2   3  34
M  SMT   7 CMe
M  SBV   7   3    0.1870   -0.6969
M  SBV   7  34   -0.5500    0.0000
M  SAL   8  1  30
M  SBL   8  1  17
M  SMT   8 Me
M  SBV   8  17   -0.3829    0.6639
M  SAL   9  2  31  32
M  SBL   9  1   9
M  SMT   9 CH2OH
M  SBV   9   9   -0.6839    0.3949
M  END
>  <NSC>
4644

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4728
  Kekule  10110113552D

  6  6  0  0  0  0              6 V2000
   -0.9194   -0.4369    0.0000 N   0  0  0  0  0  0
   -0.3425    0.6169    0.0000 S   0  0  0  0  0  0
   -0.1894   -0.5749    0.0000 N   0  0  0  0  0  0
   -1.0134    0.2989    0.0000 C   0  0  0  0  0  0
    0.1665    0.0769    0.0000 C   0  0  0  0  0  0
    0.8794    0.2669    0.0000 N   0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1   6
M  SBL   1  1   6
M  SMT   1 NH2
M  SBV   1   6   -0.7129   -0.1899
M  END
>  <NSC>
4728

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4810
  Kekule  10110113552D

 25 27  0  0  0  0             15 V2000
   -1.6425    1.6094    0.0000 H   0  0  0  0  0  0
   -1.6425    1.3184    0.0000 N   0  0  0  0  0  0
   -0.3525    1.3034    0.0000 O   0  0  0  0  0  0
   -2.9145    1.3224    0.0000 C   0  0  0  0  0  0
   -2.2755    0.9524    0.0000 C   0  0  0  0  0  0
   -3.5545    0.9524    0.0000 C   0  0  0  0  0  0
   -2.2755    0.2144    0.0000 C   0  0  0  0  0  0
   -3.5545    0.2144    0.0000 C   0  0  0  0  0  0
   -2.9145   -0.1545    0.0000 C   0  0  0  0  0  0
   -0.9845    0.2144    0.0000 C   0  0  0  0  0  0
   -0.9845    0.9384    0.0000 C   0  0  0  0  0  0
    1.6574    0.5835    0.0000 C   0  0  0  0  0  0
    1.0174    0.2144    0.0000 C   0  0  0  0  0  0
    2.2964    0.2144    0.0000 C   0  0  0  0  0  0
    2.2964   -0.5235    0.0000 C   0  0  0  0  0  0
    1.0174   -0.5235    0.0000 C   0  0  0  0  0  0
    1.6574   -0.8935    0.0000 C   0  0  0  0  0  0
   -0.2435    0.2144    0.0000 N   0  0  0  0  0  0
    0.1264    0.8553    0.0000 N   0  0  0  0  0  0
    0.3604   -0.9035    0.0000 N   0  0  0  0  0  0
   -0.2807   -0.5339    0.0000 O   0  0  0  0  0  0
    0.3610   -1.6434    0.0000 O   0  0  0  0  0  0
    2.9604   -0.9074    0.0000 N   0  0  0  0  0  0
    3.6015   -0.5379    0.0000 O   0  0  0  0  0  0
    2.9599   -1.6474    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  18  19
M  SBL   1  2  13  17
M  SMT   1 NNH
M  SBV   1  13   -0.7410    0.0000
M  SBV   1  17    0.8910   -0.6408
M  SAL   2  3  20  21  22
M  SBL   2  1  22
M  SMT   2 O2N
M  SBV   2  22    0.6570    0.3799
M  SAL   3  3  23  24  25
M  SBL   3  1  20
M  SMT   3 NO2
M  SBV   3  20   -0.6640    0.3839
M  END
>  <NSC>
4810

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4857
  Kekule  10110113552D

  9  7  0  0  0  0              4 V2000
    0.4100   -0.6339    0.0000 Na  0  0  0  0  0  0
   -0.2499    0.8460    0.0000 N   0  0  0  0  0  0
   -0.7499    1.7120    0.0000 C   0  0  0  0  0  0
    0.7500    0.8460    0.0000 C   0  0  0  0  0  0
    1.2500    1.7120    0.0000 C   0  0  0  0  0  0
   -1.7499    1.7120    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0199    0.0000 C   0  0  0  0  0  0
   -1.7500   -0.0199    0.0000 S   0  0  0  0  0  0
   -0.2500   -0.8860    0.0000 S   0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  8   2   3   4   5   6   7   8   9
M  SMT   1 Et2NCS2H
M  END
>  <NSC>
4857

>  <STRCTYPE>
K

>  <STRC>

$$$$$
4960
  Kekule  10110113552D

  9  9  0  0  0  0             10 V2000
   -0.2228    0.7435    0.0000 C   0  0  0  0  0  0
    0.4161    0.3744    0.0000 C   0  0  0  0  0  0
   -0.8618    0.3744    0.0000 C   0  0  0  0  0  0
    0.4161   -0.3645    0.0000 C   0  0  0  0  0  0
   -0.8618   -0.3645    0.0000 C   0  0  0  0  0  0
   -0.2228   -0.7335    0.0000 C   0  0  0  0  0  0
   -1.4968   -0.7304    0.0000 O   0  0  0  0  0  0
    1.0421    0.7355    0.0000 O   0  0  0  0  0  0
    1.6828    0.3651    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   7
M  SBL   1  1   8
M  SMT   1 HO
M  SBV   1   8    0.6349    0.3659
M  SAL   2  2   8   9
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4   -0.6260   -0.3610
M  END
>  <NSC>
4960

>  <STRCTYPE>
K

>  <STRC>

$$$$$
5200
  Kekule  10110113552D

 18 19  0  0  0  0             10 V2000
   -1.8395    0.2555    0.0000 N   0  0  0  0  0  0
   -1.2005   -0.8504    0.0000 N   0  0  0  0  0  0
   -1.2005    1.2365    0.0000 O   0  0  0  0  0  0
   -1.2005   -1.2744    0.0000 H   0  0  0  0  0  0
    0.1704    0.2555    0.0000 N   0  0  0  0  0  0
    0.7004    0.2555    0.0000 N   0  0  0  0  0  0
   -1.2005    0.6245    0.0000 C   0  0  0  0  0  0
   -0.5614    0.2555    0.0000 C   0  0  0  0  0  0
   -0.5614   -0.4814    0.0000 C   0  0  0  0  0  0
    2.3104    0.6245    0.0000 C   0  0  0  0  0  0
    2.9495    0.2555    0.0000 C   0  0  0  0  0  0
    1.6715    0.2555    0.0000 C   0  0  0  0  0  0
    2.9495   -0.4814    0.0000 C   0  0  0  0  0  0
    1.6715   -0.4814    0.0000 C   0  0  0  0  0  0
    2.3104   -0.8504    0.0000 C   0  0  0  0  0  0
   -1.8395   -0.4814    0.0000 C   0  0  0  0  0  0
   -2.5045   -0.8654    0.0000 N   0  0  0  0  0  0
    0.0844   -0.8554    0.0000 N   0  0  0  0  0  0
  1 16  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  17
M  SBL   1  1  19
M  SMT   1 H2N
M  SBV   1  19    0.6649    0.3839
M  SAL   2  1  18
M  SBL   2  1  12
M  SMT   2 NH2
M  SBV   2  12   -0.6459    0.3739
M  END
>  <NSC>
5200

>  <STRCTYPE>
K

>  <STRC>

$$$$$
5354
  Kekule  10110113552D

  8  8  0  0  0  0             10 V2000
   -0.3855    0.4045    0.0000 C   0  0  0  0  0  0
   -1.0264    0.0345    0.0000 C   0  0  0  0  0  0
    0.2555    0.0345    0.0000 C   0  0  0  0  0  0
    0.2555   -0.7044    0.0000 C   0  0  0  0  0  0
   -1.0264   -0.7044    0.0000 C   0  0  0  0  0  0
   -0.3855   -1.0744    0.0000 C   0  0  0  0  0  0
   -0.3855    1.0355    0.0000 N   0  0  0  0  0  0
    0.8655    0.3865    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   7
M  SBL   1  1   3
M  SMT   1 NH2
M  SBV   1   3    0.0000   -0.6309
M  SAL   2  1   8
M  SBL   2  1   6
M  SMT   2 NH2
M  SBV   2   6   -0.6100   -0.3519
M  END
>  <NSC>
5354

>  <STRCTYPE>
K

>  <STRC>

$$$$$
5890
  Kekule  10110113552D

 25 27  0  0  0  0             26 V2000
   -0.2105   -0.5200    0.0000 O   0  0  0  0  0  0
    1.0694    1.6459    0.0000 O   0  0  0  0  0  0
    2.3544   -0.5230    0.0000 O   0  0  0  0  0  0
    1.0694    0.9549    0.0000 C   0  0  0  0  0  0
    1.7074    0.5869    0.0000 C   0  0  0  0  0  0
    0.4314    0.5869    0.0000 C   0  0  0  0  0  0
    1.7074   -0.1490    0.0000 C   0  0  0  0  0  0
    0.4314   -0.1490    0.0000 C   0  0  0  0  0  0
   -0.8525    0.5869    0.0000 C   0  0  0  0  0  0
   -1.4905    0.9549    0.0000 C   0  0  0  0  0  0
   -2.1285    0.5869    0.0000 C   0  0  0  0  0  0
   -0.8525   -0.1490    0.0000 C   0  0  0  0  0  0
   -2.1285   -0.1490    0.0000 C   0  0  0  0  0  0
    1.0694   -0.5170    0.0000 C   0  0  0  0  0  0
   -1.4905   -0.5170    0.0000 C   0  0  0  0  0  0
   -2.7525   -0.5100    0.0000 O   0  0  0  0  0  0
   -2.9305    1.0509    0.0000 C   0  0  0  0  0  0
   -1.4905    1.6449    0.0000 O   0  0  0  0  0  0
   -1.4905   -1.3150    0.0000 C   0  0  0  0  0  0
   -0.8496   -1.6849    0.0000 O   0  0  0  0  0  0
   -2.1313   -1.6849    0.0000 C   0  0  0  0  0  0
    0.4314    1.2449    0.0000 C   0  0  0  0  0  0
    2.3094    0.9349    0.0000 C   0  0  0  0  0  0
    2.9505    0.5653    0.0000 O   0  0  0  0  0  0
    2.3090    1.6749    0.0000 C   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  16
M  SBL   1  1  22
M  SMT   1 HO
M  SBV   1  22    0.6239    0.3610
M  SAL   2  1  17
M  SBL   2  1  19
M  SMT   2 Me
M  SBV   2  19    0.8019   -0.4640
M  SAL   3  1  18
M  SBL   3  1  17
M  SMT   3 OH
M  SBV   3  17    0.0000   -0.6899
M  SAL   4  3  19  20  21
M  SBL   4  1  23
M  SMT   4 Ac
M  SBV   4  23    0.0000    0.7979
M  SAL   5  1  22
M  SBL   5  1  11
M  SMT   5 Me
M  SBV   5  11    0.0000   -0.6580
M  SAL   6  3  23  24  25
M  SBL   6  1   8
M  SMT   6 Ac
M  SBV   6   8   -0.6020   -0.3480
M  END
>  <NSC>
5890

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7210
  Kekule  10110113552D

 18 20  0  0  0  0             10 V2000
   -0.0844    1.4049    0.0000 O   0  0  0  0  0  0
   -0.0844   -1.4449    0.0000 O   0  0  0  0  0  0
    1.1895    0.7730    0.0000 C   0  0  0  0  0  0
    0.5525    0.4050    0.0000 C   0  0  0  0  0  0
    1.8274    0.4050    0.0000 C   0  0  0  0  0  0
   -0.0844    0.7730    0.0000 C   0  0  0  0  0  0
   -0.7224    0.4050    0.0000 C   0  0  0  0  0  0
   -1.3594    0.7730    0.0000 C   0  0  0  0  0  0
   -1.9964    0.4050    0.0000 C   0  0  0  0  0  0
    1.8274   -0.3310    0.0000 C   0  0  0  0  0  0
    0.5525   -0.3310    0.0000 C   0  0  0  0  0  0
   -0.7224   -0.3310    0.0000 C   0  0  0  0  0  0
   -1.9964   -0.3310    0.0000 C   0  0  0  0  0  0
    1.1895   -0.6989    0.0000 C   0  0  0  0  0  0
   -0.0844   -0.6989    0.0000 C   0  0  0  0  0  0
   -1.3594   -0.6989    0.0000 C   0  0  0  0  0  0
   -1.3594    1.4049    0.0000 O   0  0  0  0  0  0
    1.1895    1.4059    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  17
M  SBL   1  1  13
M  SMT   1 HO
M  SBV   1  13    0.0000   -0.6319
M  SAL   2  1  18
M  SBL   2  1   5
M  SMT   2 OH
M  SBV   2   5    0.0000   -0.6329
M  END
>  <NSC>
7210

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7364
  Kekule  10110113552D

 17 18  0  0  0  0             14 V2000
    1.4900    0.5550    0.0000 C   0  0  0  0  0  0
    0.9699    0.5550    0.0000 C   0  0  0  0  0  0
   -0.6399    0.5849    0.0000 C   0  0  0  0  0  0
    2.0499    0.0350    0.0000 C   0  0  0  0  0  0
    0.4399    0.0350    0.0000 C   0  0  0  0  0  0
   -0.0599    0.0350    0.0000 C   0  0  0  0  0  0
   -1.6699    0.0350    0.0000 C   0  0  0  0  0  0
    1.4399   -0.4949    0.0000 C   0  0  0  0  0  0
    0.9899   -0.4949    0.0000 C   0  0  0  0  0  0
   -0.6699   -0.4949    0.0000 C   0  0  0  0  0  0
   -1.1510    0.5849    0.0000 N   0  0  0  0  0  0
   -1.1200   -0.4949    0.0000 N   0  0  0  0  0  0
    1.4399   -1.0749    0.0000 Cl  0  0  0  0  0  0
    2.6799    0.0350    0.0000 Cl  0  0  0  0  0  0
   -2.2000    0.0350    0.0000 N   0  0  0  0  0  0
   -0.6399    1.0359    0.0000 N   0  0  0  0  0  0
   -0.6699   -1.0749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  15
M  SBL   1  1  14
M  SMT   1 H2N
M  SBV   1  14    0.5299    0.0000
M  SAL   2  1  16
M  SBL   2  1   6
M  SMT   2 NH2
M  SBV   2   6    0.0000   -0.4509
M  SAL   3  1  17
M  SBL   3  1  18
M  SMT   3 Me
M  SBV   3  18    0.0000    0.5799
M  END
>  <NSC>
7364

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7521
  Kekule  10110113552D

 41 46  0  0  0  0             30 V2000
   -2.4235   -2.3144    0.0000 O   0  0  0  0  0  0
   -2.0525   -1.1534    0.0000 O   0  0  0  0  0  0
    0.4714   -0.4194    0.0000 H   0  0  0  0  0  0
    1.1124    0.6305    0.0000 H   0  0  0  0  0  0
    2.4284    3.2565    0.0000 O   0  0  0  0  0  0
    3.0694    4.3065    0.0000 O   0  0  0  0  0  0
    3.0574    1.4235    0.0000 H   0  0  0  0  0  0
    3.0694    3.6265    0.0000 C   0  0  0  0  0  0
    3.7114    3.2565    0.0000 C   0  0  0  0  0  0
    3.7114    2.5165    0.0000 C   0  0  0  0  0  0
    3.0694    2.1455    0.0000 C   0  0  0  0  0  0
    2.4284    2.5165    0.0000 C   0  0  0  0  0  0
    2.3474    1.4235    0.0000 C   0  0  0  0  0  0
    1.7534    1.0805    0.0000 C   0  0  0  0  0  0
    2.9804    1.0575    0.0000 C   0  0  0  0  0  0
    1.1124    1.4505    0.0000 C   0  0  0  0  0  0
    0.4714    1.0805    0.0000 C   0  0  0  0  0  0
    2.9804    0.3405    0.0000 C   0  0  0  0  0  0
    1.7534    0.3405    0.0000 C   0  0  0  0  0  0
    0.4714    0.3405    0.0000 C   0  0  0  0  0  0
    1.1124   -0.0304    0.0000 C   0  0  0  0  0  0
   -0.1575   -0.0594    0.0000 C   0  0  0  0  0  0
   -0.7985    0.3105    0.0000 C   0  0  0  0  0  0
   -1.4405   -0.0594    0.0000 C   0  0  0  0  0  0
    1.1245   -0.8004    0.0000 C   0  0  0  0  0  0
   -0.1575   -0.8004    0.0000 C   0  0  0  0  0  0
   -1.4405   -0.8004    0.0000 C   0  0  0  0  0  0
    0.4834   -1.1704    0.0000 C   0  0  0  0  0  0
   -0.7985   -1.1704    0.0000 C   0  0  0  0  0  0
   -2.0525   -2.9564    0.0000 C   0  0  0  0  0  0
   -2.4235   -3.5974    0.0000 C   0  0  0  0  0  0
   -3.1635   -3.5974    0.0000 C   0  0  0  0  0  0
   -3.1635   -2.3144    0.0000 C   0  0  0  0  0  0
   -3.5335   -2.9564    0.0000 C   0  0  0  0  0  0
   -3.5335   -2.2644    0.0000 O   0  0  0  0  0  0
   -3.1635   -4.3454    0.0000 O   0  0  0  0  0  0
   -3.1635   -3.0754    0.0000 C   0  0  0  0  0  0
   -2.4235   -4.3454    0.0000 O   0  0  0  0  0  0
   -0.1575    0.6605    0.0000 C   0  0  0  0  0  0
    1.7534   -0.4204    0.0000 O   0  0  0  0  0  0
    1.7534    1.8575    0.0000 C   0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 33  1  0  0  0  0
 27  2  1  1  0  0  0
  2 30  1  0  0  0  0
 20  3  1  6  0  0  0
 21  4  1  1  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  1  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  1  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  35
M  SBL   1  1  46
M  SMT   1 HO
M  SBV   1  46    0.0000   -0.6920
M  SAL   2  1  36
M  SBL   2  1  43
M  SMT   2 HO
M  SBV   2  43    0.0000    0.7480
M  SAL   3  1  37
M  SBL   3  1  45
M  SMT   3 Me
M  SBV   3  45    0.0000    0.7610
M  SAL   4  1  38
M  SBL   4  1  41
M  SMT   4 OH
M  SBV   4  41    0.0000    0.7480
M  SAL   5  1  39
M  SBL   5  1  32
M  SMT   5 Me
M  SBV   5  32    0.0000   -0.7199
M  SAL   6  1  40
M  SBL   6  1  26
M  SMT   6 OH
M  SBV   6  26    0.0000    0.7610
M  SAL   7  1  41
M  SBL   7  1  20
M  SMT   7 Me
M  SBV   7  20    0.0000   -0.7769
M  END
>  <NSC>
7521

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7522
  Kekule  10110113552D

 42 47  0  0  0  0             30 V2000
   -2.5779   -1.6330    0.0000 O   0  0  0  0  0  0
   -2.2109   -0.3920    0.0000 O   0  0  0  0  0  0
    0.3370    0.3189    0.0000 H   0  0  0  0  0  0
    0.9730    1.3699    0.0000 H   0  0  0  0  0  0
    2.5990    4.0439    0.0000 O   0  0  0  0  0  0
    2.9420    2.1729    0.0000 H   0  0  0  0  0  0
    3.9110    3.8049    0.0000 O   0  0  0  0  0  0
    3.1930    3.6119    0.0000 C   0  0  0  0  0  0
    2.9660    2.9139    0.0000 C   0  0  0  0  0  0
    2.2320    2.9139    0.0000 C   0  0  0  0  0  0
    2.0050    3.6119    0.0000 C   0  0  0  0  0  0
    2.2320    2.1729    0.0000 C   0  0  0  0  0  0
    1.6090    1.8139    0.0000 C   0  0  0  0  0  0
    2.8460    1.8189    0.0000 C   0  0  0  0  0  0
    0.9730    2.1809    0.0000 C   0  0  0  0  0  0
    0.3370    1.8139    0.0000 C   0  0  0  0  0  0
    2.8460    1.0789    0.0000 C   0  0  0  0  0  0
    1.6090    1.0789    0.0000 C   0  0  0  0  0  0
    0.3370    1.0789    0.0000 C   0  0  0  0  0  0
    0.9730    0.7119    0.0000 C   0  0  0  0  0  0
   -0.2989    0.7119    0.0000 C   0  0  0  0  0  0
   -0.9349    1.0789    0.0000 C   0  0  0  0  0  0
   -1.5709    0.7119    0.0000 C   0  0  0  0  0  0
    0.9730   -0.0220    0.0000 C   0  0  0  0  0  0
   -0.2989   -0.0220    0.0000 C   0  0  0  0  0  0
   -1.5709   -0.0220    0.0000 C   0  0  0  0  0  0
    0.3370   -0.3890    0.0000 C   0  0  0  0  0  0
   -0.9349   -0.3890    0.0000 C   0  0  0  0  0  0
   -2.2109   -2.2690    0.0000 C   0  0  0  0  0  0
   -2.5779   -2.9050    0.0000 C   0  0  0  0  0  0
   -3.3129   -2.9050    0.0000 C   0  0  0  0  0  0
   -3.3129   -1.6330    0.0000 C   0  0  0  0  0  0
   -3.6799   -2.2690    0.0000 C   0  0  0  0  0  0
   -3.6799   -3.0540    0.0000 O   0  0  0  0  0  0
   -3.3129   -3.6630    0.0000 O   0  0  0  0  0  0
   -2.6721   -4.0329    0.0000 C   0  0  0  0  0  0
   -3.3129   -0.9720    0.0000 C   0  0  0  0  0  0
   -0.2989   -0.8110    0.0000 O   0  0  0  0  0  0
   -0.2989    1.3999    0.0000 C   0  0  0  0  0  0
   -0.9398    1.7700    0.0000 O   0  0  0  0  0  0
    1.6090    0.3189    0.0000 O   0  0  0  0  0  0
    1.6090    2.5259    0.0000 C   0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
 26  2  1  1  0  0  0
  2 29  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
 12  6  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  1  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  1  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  1  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 40  2  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  34
M  SBL   1  1  45
M  SMT   1 HO
M  SBV   1  45    0.0000    0.7849
M  SAL   2  2  35  36
M  SBL   2  1  42
M  SMT   2 MeO
M  SBV   2  42    0.0000    0.7580
M  SAL   3  1  37
M  SBL   3  1  44
M  SMT   3 Me
M  SBV   3  44    0.0000   -0.6610
M  SAL   4  1  38
M  SBL   4  1  37
M  SMT   4 OH
M  SBV   4  37    0.0000    0.7890
M  SAL   5  2  39  40
M  SBL   5  1  31
M  SMT   5 CHO
M  SBV   5  31    0.0000   -0.6879
M  SAL   6  1  41
M  SBL   6  1  25
M  SMT   6 OH
M  SBV   6  25    0.0000    0.7600
M  SAL   7  1  42
M  SBL   7  1  19
M  SMT   7 Me
M  SBV   7  19    0.0000   -0.7119
M  END
>  <NSC>
7522

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7525
  Kekule  10110113552D

 52 58  0  0  0  0             43 V2000
   -2.6635   -3.0509    0.0000 O   0  0  0  0  0  0
   -2.2944   -2.6809    0.0000 O   0  0  0  0  0  0
   -1.5585   -0.6509    0.0000 O   0  0  0  0  0  0
   -1.1894   -0.4209    0.0000 O   0  0  0  0  0  0
    1.3354    0.2770    0.0000 H   0  0  0  0  0  0
    1.9735    1.3270    0.0000 H   0  0  0  0  0  0
    2.6095    3.9910    0.0000 O   0  0  0  0  0  0
    3.2474    5.0410    0.0000 O   0  0  0  0  0  0
    3.9874    2.1410    0.0000 H   0  0  0  0  0  0
    3.2474    4.3600    0.0000 C   0  0  0  0  0  0
    3.8854    3.9910    0.0000 C   0  0  0  0  0  0
    3.8854    3.2540    0.0000 C   0  0  0  0  0  0
    3.2474    2.8860    0.0000 C   0  0  0  0  0  0
    2.6095    3.2540    0.0000 C   0  0  0  0  0  0
    3.2474    2.1410    0.0000 C   0  0  0  0  0  0
    2.6124    1.7740    0.0000 C   0  0  0  0  0  0
    3.8765    1.7780    0.0000 C   0  0  0  0  0  0
    1.9735    2.1430    0.0000 C   0  0  0  0  0  0
    1.3354    1.7740    0.0000 C   0  0  0  0  0  0
    3.8765    1.0370    0.0000 C   0  0  0  0  0  0
    2.6124    1.0370    0.0000 C   0  0  0  0  0  0
    1.3354    1.0370    0.0000 C   0  0  0  0  0  0
    1.9735    0.6690    0.0000 C   0  0  0  0  0  0
    0.6974    0.6690    0.0000 C   0  0  0  0  0  0
    0.0595    1.0370    0.0000 C   0  0  0  0  0  0
   -0.5785    0.6690    0.0000 C   0  0  0  0  0  0
    1.9735   -0.0679    0.0000 C   0  0  0  0  0  0
    0.6974   -0.0679    0.0000 C   0  0  0  0  0  0
   -0.5785   -0.0679    0.0000 C   0  0  0  0  0  0
    1.3354   -0.4359    0.0000 C   0  0  0  0  0  0
    0.0595   -0.4359    0.0000 C   0  0  0  0  0  0
   -1.1894   -1.2889    0.0000 C   0  0  0  0  0  0
   -1.5585   -1.9269    0.0000 C   0  0  0  0  0  0
   -2.2944   -1.9269    0.0000 C   0  0  0  0  0  0
   -2.2944   -0.6509    0.0000 C   0  0  0  0  0  0
   -2.6635   -1.2889    0.0000 C   0  0  0  0  0  0
   -3.4005   -3.0509    0.0000 C   0  0  0  0  0  0
   -3.7684   -3.6889    0.0000 C   0  0  0  0  0  0
   -3.4005   -4.3270    0.0000 C   0  0  0  0  0  0
   -2.6635   -4.3270    0.0000 C   0  0  0  0  0  0
   -2.2944   -3.6889    0.0000 C   0  0  0  0  0  0
   -3.7684   -4.4810    0.0000 O   0  0  0  0  0  0
   -4.7235   -2.5483    0.0000 O   0  0  0  0  0  0
   -4.0004   -2.3909    0.0000 C   0  0  0  0  0  0
   -3.4005   -3.6610    0.0000 O   0  0  0  0  0  0
   -2.6635   -0.5999    0.0000 O   0  0  0  0  0  0
   -2.6635   -5.0810    0.0000 O   0  0  0  0  0  0
   -2.2944   -1.4209    0.0000 C   0  0  0  0  0  0
   -1.5585   -2.6809    0.0000 O   0  0  0  0  0  0
    0.6974    1.3570    0.0000 C   0  0  0  0  0  0
    2.6124    2.4740    0.0000 C   0  0  0  0  0  0
    2.6124    0.2770    0.0000 O   0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 34  1  0  0  0  0
  2 41  1  0  0  0  0
  3 32  1  0  0  0  0
  3 35  1  0  0  0  0
 29  4  1  1  0  0  0
  4 32  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
 15  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  1  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 50  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 48  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 43 44  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  42
M  SBL   1  1  53
M  SMT   1 HO
M  SBV   1  53    0.0000    0.7920
M  SAL   2  2  43  44
M  SBL   2  1  51
M  SMT   2 HOCH2
M  SBV   2  51    0.5999   -0.6599
M  SAL   3  1  45
M  SBL   3  1  55
M  SMT   3 OH
M  SBV   3  55    0.0000   -0.6659
M  SAL   4  1  46
M  SBL   4  1  49
M  SMT   4 HO
M  SBV   4  49    0.0000   -0.6889
M  SAL   5  1  47
M  SBL   5  1  57
M  SMT   5 OH
M  SBV   5  57    0.0000    0.7540
M  SAL   6  1  48
M  SBL   6  1  48
M  SMT   6 Me
M  SBV   6  48    0.0000    0.7699
M  SAL   7  1  49
M  SBL   7  1  45
M  SMT   7 OH
M  SBV   7  45    0.0000    0.7540
M  SAL   8  1  50
M  SBL   8  1  36
M  SMT   8 Me
M  SBV   8  36    0.0000   -0.6879
M  SAL   9  1  51
M  SBL   9  1  24
M  SMT   9 Me
M  SBV   9  24    0.0000   -0.6999
M  SAL  10  1  52
M  SBL  10  1  30
M  SMT  10 OH
M  SBV  10  30    0.0000    0.7599
M  END
>  <NSC>
7525

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7530
  Kekule  10110113552D

 62 69  0  0  0  0             61 V2000
   -7.8150   -3.2649    0.0000 C   0  0  0  0  0  0
   -7.2549   -2.7649    0.0000 C   0  0  0  0  0  0
   -7.2849   -3.7949    0.0000 C   0  0  0  0  0  0
   -6.7049   -2.7649    0.0000 O   0  0  0  0  0  0
   -6.7549   -3.7949    0.0000 C   0  0  0  0  0  0
   -6.1749   -3.2649    0.0000 C   0  0  0  0  0  0
   -4.8849   -1.9749    0.0000 O   0  0  0  0  0  0
   -4.9149   -3.0149    0.0000 C   0  0  0  0  0  0
   -4.3649   -2.5149    0.0000 C   0  0  0  0  0  0
   -4.3849   -3.5449    0.0000 C   0  0  0  0  0  0
   -3.8039   -2.5149    0.0000 O   0  0  0  0  0  0
   -3.8650   -3.5449    0.0000 C   0  0  0  0  0  0
   -3.2549   -3.0149    0.0000 C   0  0  0  0  0  0
   -2.5149   -3.0149    0.0000 O   0  0  0  0  0  0
   -1.9699   -2.4700    0.0000 C   0  0  0  0  0  0
   -1.4699   -1.9699    0.0000 C   0  0  0  0  0  0
   -1.4499   -3.0000    0.0000 C   0  0  0  0  0  0
   -1.4499   -3.5820    0.0000 O   0  0  0  0  0  0
   -0.9399   -3.0000    0.0000 C   0  0  0  0  0  0
   -0.9189   -1.9699    0.0000 O   0  0  0  0  0  0
   -0.3899   -2.4700    0.0000 C   0  0  0  0  0  0
    0.1099   -1.9699    0.0000 O   0  0  0  0  0  0
    0.6649   -1.4149    0.0000 C   0  0  0  0  0  0
    0.6649   -0.9110    0.0000 C   0  0  0  0  0  0
    1.7149   -2.4649    0.0000 C   0  0  0  0  0  0
    1.7149    0.1649    0.0000 C   0  0  0  0  0  0
    2.2449    0.1649    0.0000 H   0  0  0  0  0  0
    2.7249   -1.4149    0.0000 C   0  0  0  0  0  0
    2.7249   -0.8849    0.0000 C   0  0  0  0  0  0
    2.7249    0.1649    0.0000 C   0  0  0  0  0  0
    2.7249    0.6449    0.0000 O   0  0  0  0  0  0
    3.8349    0.1649    0.0000 C   0  0  0  0  0  0
    3.8349   -2.4649    0.0000 C   0  0  0  0  0  0
    3.8349    0.6789    0.0000 C   0  0  0  0  0  0
    4.8350   -1.4649    0.0000 C   0  0  0  0  0  0
    4.8350   -0.8849    0.0000 C   0  0  0  0  0  0
    4.8849    1.7549    0.0000 C   0  0  0  0  0  0
    5.8849    3.3049    0.0000 O   0  0  0  0  0  0
    5.9149    0.1449    0.0000 C   0  0  0  0  0  0
    5.9149    0.6959    0.0000 C   0  0  0  0  0  0
    5.8849    2.8059    0.0000 C   0  0  0  0  0  0
    6.4749    4.3389    0.0000 O   0  0  0  0  0  0
    6.4749    3.8650    0.0000 C   0  0  0  0  0  0
    6.9949    3.3069    0.0000 C   0  0  0  0  0  0
    6.9949    1.7549    0.0000 C   0  0  0  0  0  0
    6.9949    2.8059    0.0000 C   0  0  0  0  0  0
    8.0050    0.1449    0.0000 C   0  0  0  0  0  0
    8.0050    0.6750    0.0000 C   0  0  0  0  0  0
   -7.8150   -3.8450    0.0000 O   0  0  0  0  0  0
   -7.2549   -2.2340    0.0000 C   0  0  0  0  0  0
   -7.2849   -3.3249    0.0000 O   0  0  0  0  0  0
   -6.7249   -1.7040    0.0000 O   0  0  0  0  0  0
   -6.7549   -4.3750    0.0000 O   0  0  0  0  0  0
   -4.9149   -3.5950    0.0000 O   0  0  0  0  0  0
   -4.3649   -1.4549    0.0000 C   0  0  0  0  0  0
   -4.3849   -3.0649    0.0000 O   0  0  0  0  0  0
   -3.8650   -4.1250    0.0000 O   0  0  0  0  0  0
   -1.4499   -4.1119    0.0000 C   0  0  0  0  0  0
   -1.4699   -1.4690    0.0000 C   0  0  0  0  0  0
    2.7249   -2.5149    0.0000 O   0  0  0  0  0  0
    5.9149    1.6959    0.0000 C   0  0  0  0  0  0
    5.9149   -0.4160    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 49  1  0  0  0  0
  2  4  1  0  0  0  0
  2 50  1  0  0  0  0
  3  5  1  0  0  0  0
  3 51  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 55  1  0  0  0  0
 10 12  1  0  0  0  0
 10 56  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 43  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 39 62  1  0  0  0  0
 40 45  1  0  0  0  0
 40 61  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 47 48  1  0  0  0  0
 50 52  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  6   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  1  49
M  SBL   1  1   3
M  SMT   1 HO
M  SBV   1   3    0.0000    0.5799
M  SAL   2  1  50
M  SBL   2  2   5  69
M  SMT   2 CH2
M  SBV   2   5    0.0000   -0.5309
M  SBV   2  69    0.5299    0.5299
M  SAL   3  1  51
M  SBL   3  1   7
M  SMT   3 OH
M  SBV   3   7    0.0000   -0.4699
M  SAL   4  1  52
M  SBL   4  1  69
M  SMT   4 OH
M  SBV   4  69   -0.5299   -0.5299
M  SAL   5  1  53
M  SBL   5  1  10
M  SMT   5 OH
M  SBV   5  10    0.0000    0.5799
M  SAL   6  1  54
M  SBL   6  1  15
M  SMT   6 HO
M  SBV   6  15    0.0000    0.5799
M  SAL   7  1  55
M  SBL   7  2  12  17
M  SMT   7 CH2
M  SBV   7  12   -0.5199   -0.5199
M  SBV   7  17    0.0000   -1.0599
M  SAL   8  1  56
M  SBL   8  1  19
M  SMT   8 OH
M  SBV   8  19    0.0000   -0.4799
M  SAL   9  1  57
M  SBL   9  1  22
M  SMT   9 OH
M  SBV   9  22    0.0000    0.5799
M  SAL  10  1  58
M  SBL  10  1  31
M  SMT  10 Me
M  SBV  10  31    0.0000    0.5299
M  SAL  11  1  59
M  SBL  11  1  28
M  SMT  11 CH3
M  SBV  11  28    0.0000   -0.5009
M  SAL  12  1  60
M  SBL  12  1  44
M  SMT  12 OH
M  SBV  12  44    0.0000    1.1000
M  SAL  13  1  61
M  SBL  13  1  61
M  SMT  13 CH3
M  SBV  13  61    0.0000   -1.0000
M  SAL  14  1  62
M  SBL  14  1  59
M  SMT  14 OH
M  SBV  14  59    0.0000    0.5610
M  END
>  <NSC>
7530

>  <STRCTYPE>
K

>  <STRC>

$$$$$
7833
  Kekule  10110113552D

 18 20  0  0  0  0             10 V2000
    1.0549    0.8199    0.0000 C   0  0  0  0  0  0
   -0.0049    0.8199    0.0000 C   0  0  0  0  0  0
   -1.0549    0.8199    0.0000 C   0  0  0  0  0  0
    1.5349    0.2699    0.0000 C   0  0  0  0  0  0
    0.4749    0.2999    0.0000 C   0  0  0  0  0  0
   -0.5849    0.2999    0.0000 C   0  0  0  0  0  0
   -1.6349    0.2699    0.0000 C   0  0  0  0  0  0
    1.5349   -0.2800    0.0000 C   0  0  0  0  0  0
    0.4749   -0.2320    0.0000 C   0  0  0  0  0  0
   -0.5849   -0.2330    0.0000 C   0  0  0  0  0  0
   -1.6349   -0.2320    0.0000 C   0  0  0  0  0  0
    1.0049   -0.7599    0.0000 C   0  0  0  0  0  0
   -0.0549   -0.7599    0.0000 C   0  0  0  0  0  0
   -1.0549   -0.7599    0.0000 C   0  0  0  0  0  0
   -0.0049    1.3029    0.0000 O   0  0  0  0  0  0
   -0.0549   -1.3399    0.0000 O   0  0  0  0  0  0
    1.0549    1.3029    0.0000 N   0  0  0  0  0  0
    1.0049   -1.3399    0.0000 N   0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  17
M  SBL   1  1   3
M  SMT   1 NH2
M  SBV   1   3    0.0000   -0.4830
M  SAL   2  1  18
M  SBL   2  1  19
M  SMT   2 NH2
M  SBV   2  19    0.0000    0.5799
M  END
>  <NSC>
7833

>  <STRCTYPE>
K

>  <STRC>

$$$$$
9706
  Kekule  10110113552D

 15 18  0  0  0  0              1 V2000
   -1.6110    0.9880    0.0000 N   0  0  0  0  0  0
   -0.5799    0.2620    0.0000 N   0  0  0  0  0  0
    0.0489    1.3510    0.0000 N   0  0  0  0  0  0
    0.0489   -0.7910    0.0000 N   0  0  0  0  0  0
    0.6770    0.2620    0.0000 N   0  0  0  0  0  0
    1.3510    0.9880    0.0000 N   0  0  0  0  0  0
    1.7510    1.6180    0.0000 C   0  0  0  0  0  0
    2.1210    0.9880    0.0000 C   0  0  0  0  0  0
   -2.0009    1.6180    0.0000 C   0  0  0  0  0  0
   -2.3710    0.9880    0.0000 C   0  0  0  0  0  0
    0.6770    0.9880    0.0000 C   0  0  0  0  0  0
   -0.5799    0.9880    0.0000 C   0  0  0  0  0  0
    0.0489   -0.1010    0.0000 C   0  0  0  0  0  0
    0.4389   -1.4010    0.0000 C   0  0  0  0  0  0
   -0.2910   -1.4010    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <NSC>
9706

>  <STRCTYPE>
K

>  <STRC>

$$$$$
9856
  Kekule  10110113552D

 22 21  0  0  0  0             10 V2000
   -1.8077   -0.4604    0.0000 H   0  0  0  0  0  0
   -1.1747   -0.0954    0.0000 C   0  0  0  0  0  0
   -0.4347   -0.0954    0.0000 C   0  0  0  0  0  0
    0.2562   -0.4944    0.0000 H   0  0  0  0  0  0
   -1.3487    0.8685    0.0000 C   0  0  0  0  0  0
   -2.1015    1.1390    0.0000 C   0  0  0  0  0  0
   -2.7123    0.6223    0.0000 C   0  0  0  0  0  0
   -3.4651    0.8929    0.0000 C   0  0  0  0  0  0
   -4.0759    0.3762    0.0000 C   0  0  0  0  0  0
   -4.8287    0.6468    0.0000 C   0  0  0  0  0  0
   -5.4395    0.1301    0.0000 C   0  0  0  0  0  0
   -6.1923    0.4006    0.0000 C   0  0  0  0  0  0
    0.1712    0.3295    0.0000 C   0  0  0  0  0  0
    0.8965   -0.0080    0.0000 C   0  0  0  0  0  0
    1.5515    0.4512    0.0000 C   0  0  0  0  0  0
    2.2768    0.1137    0.0000 C   0  0  0  0  0  0
    2.9318    0.5730    0.0000 C   0  0  0  0  0  0
    3.6571    0.2355    0.0000 C   0  0  0  0  0  0
    4.3121    0.6948    0.0000 C   0  0  0  0  0  0
    5.0374    0.3573    0.0000 C   0  0  0  0  0  0
    5.6923    0.8166    0.0000 O   0  0  0  0  0  0
    5.1077   -0.4395    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  8   5   6   7   8   9  10  11  12
M  SBL   1  1   3
M  SMT   1 Me(CH2)7
M  SBV   1   3    0.1740   -0.9639
M  SAL   2 10  13  14  15  16  17  18  19  20  21  22
M  SBL   2  1   5
M  SMT   2 (CH2)7CO2H
M  SBV   2   5   -0.6059   -0.4249
M  END
>  <NSC>
9856

>  <STRCTYPE>
K

>  <STRC>

$$$$$
10010
  Kekule  10110113552D

 38 40  0  0  0  0             35 V2000
    1.5539    3.3599    0.0000 N   0  0  0  0  0  0
   -0.2829   -2.0950    0.0000 N   0  0  0  0  0  0
    0.3070    3.3269    0.0000 C   0  0  0  0  0  0
   -0.3299    2.9600    0.0000 C   0  0  0  0  0  0
    0.9170    2.9919    0.0000 C   0  0  0  0  0  0
    0.9170    2.2569    0.0000 C   0  0  0  0  0  0
   -0.3299    2.2239    0.0000 C   0  0  0  0  0  0
    1.5539    1.8889    0.0000 C   0  0  0  0  0  0
    2.1900    2.9919    0.0000 C   0  0  0  0  0  0
    2.1900    2.2569    0.0000 C   0  0  0  0  0  0
    0.3070    1.8569    0.0000 C   0  0  0  0  0  0
   -0.2829   -0.6240    0.0000 C   0  0  0  0  0  0
    0.3540   -0.9920    0.0000 C   0  0  0  0  0  0
   -0.9199   -0.9920    0.0000 C   0  0  0  0  0  0
   -1.5559   -0.6240    0.0000 C   0  0  0  0  0  0
   -2.1929   -0.9920    0.0000 C   0  0  0  0  0  0
    0.3540   -1.7270    0.0000 C   0  0  0  0  0  0
   -0.9199   -1.7270    0.0000 C   0  0  0  0  0  0
   -2.1929   -1.7270    0.0000 C   0  0  0  0  0  0
   -1.5559   -2.0950    0.0000 C   0  0  0  0  0  0
   -0.9489    1.8669    0.0000 O   0  0  0  0  0  0
   -1.5896    2.2372    0.0000 C   0  0  0  0  0  0
   -2.7709   -0.6579    0.0000 O   0  0  0  0  0  0
   -3.4119   -1.0277    0.0000 C   0  0  0  0  0  0
   -2.3289   -3.6199    0.0000 Cl  0  0  0  0  0  0
    0.8100    0.5550    0.0000 C   0  0  0  0  0  0
    0.1167    0.8137    0.0000 C   0  0  0  0  0  0
   -0.0058    1.5435    0.0000 C   0  0  0  0  0  0
   -0.6990    1.8023    0.0000 C   0  0  0  0  0  0
   -1.2698    1.3313    0.0000 C   0  0  0  0  0  0
   -1.9631    1.5900    0.0000 C   0  0  0  0  0  0
   -2.5338    1.1190    0.0000 C   0  0  0  0  0  0
   -3.2271    1.3778    0.0000 C   0  0  0  0  0  0
   -3.7978    0.9068    0.0000 C   0  0  0  0  0  0
   -0.2829    0.2269    0.0000 N   0  0  0  0  0  0
    1.5539    1.1689    0.0000 N   0  0  0  0  0  0
    2.8389    3.3669    0.0000 C   0  0  0  0  0  0
    1.0089   -2.1050    0.0000 C   0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  5  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  2  21  22
M  SBL   1  1  12
M  SMT   1 MeO
M  SBV   1  12    0.6189    0.3570
M  SAL   2  2  23  24
M  SBL   2  1  25
M  SMT   2 MeO
M  SBV   2  25    0.5780   -0.3340
M  SAL   3  1  25
M  SMT   3 2HCl
M  SAL   4  9  26  27  28  29  30  31  32  33  34
M  SBL   4  2  32  40
M  SMT   4 (CH2)9
M  SBV   4  32    0.7439    0.6139
M  SBV   4  40    3.5148   -0.6798
M  SAL   5  1  35
M  SBL   5  2  19  40
M  SMT   5 NH
M  SBV   5  19    0.0000   -0.8510
M  SBV   5  40   -3.5148    0.6798
M  SAL   6  1  36
M  SBL   6  2  14  32
M  SMT   6 NH
M  SBV   6  14    0.0000    0.7199
M  SBV   6  32   -0.7439   -0.6139
M  SAL   7  1  37
M  SBL   7  1  16
M  SMT   7 Me
M  SBV   7  16   -0.6489   -0.3750
M  SAL   8  1  38
M  SBL   8  1  26
M  SMT   8 Me
M  SBV   8  26   -0.6549    0.3779
M  END
>  <NSC>
10010

>  <STRCTYPE>
K

>  <STRC>

$$$$$
10447
  Kekule  10110113552D

 19 21  0  0  0  0             14 V2000
   -0.3889    1.4054    0.0000 O   0  0  0  0  0  0
   -0.3889   -1.4445    0.0000 O   0  0  0  0  0  0
    0.8870    0.7744    0.0000 C   0  0  0  0  0  0
    1.5260    0.4054    0.0000 C   0  0  0  0  0  0
    0.2489    0.4054    0.0000 C   0  0  0  0  0  0
   -0.3889    0.7744    0.0000 C   0  0  0  0  0  0
   -1.0279    0.4054    0.0000 C   0  0  0  0  0  0
   -1.6660    0.7744    0.0000 C   0  0  0  0  0  0
   -2.3050    0.4054    0.0000 C   0  0  0  0  0  0
    1.5260   -0.3315    0.0000 C   0  0  0  0  0  0
    0.2489   -0.3315    0.0000 C   0  0  0  0  0  0
   -1.0279   -0.3315    0.0000 C   0  0  0  0  0  0
   -2.3050   -0.3315    0.0000 C   0  0  0  0  0  0
    0.8870   -0.7005    0.0000 C   0  0  0  0  0  0
   -0.3889   -0.7005    0.0000 C   0  0  0  0  0  0
   -1.6660   -0.7005    0.0000 C   0  0  0  0  0  0
    0.8870   -1.4455    0.0000 O   0  0  0  0  0  0
    0.8870    1.4064    0.0000 O   0  0  0  0  0  0
    2.1310    0.7544    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  17
M  SBL   1  1  21
M  SMT   1 OH
M  SBV   1  21    0.0000    0.7450
M  SAL   2  1  18
M  SBL   2  1   5
M  SMT   2 OH
M  SBV   2   5    0.0000   -0.6319
M  SAL   3  1  19
M  SBL   3  1   7
M  SMT   3 OH
M  SBV   3   7   -0.6049   -0.3489
M  END
>  <NSC>
10447

>  <STRCTYPE>
K

>  <STRC>

$$$$$
11779
  Kekule  10110113552D

 12 12  0  0  0  0             27 V2000
    0.0605    0.4989    0.0000 C   0  0  0  0  0  0
   -0.4354    0.0030    0.0000 C   0  0  0  0  0  0
    0.0605   -0.4930    0.0000 C   0  0  0  0  0  0
    0.5635   -0.4930    0.0000 C   0  0  0  0  0  0
    1.1445   -0.4930    0.0000 O   0  0  0  0  0  0
    1.1605    0.4989    0.0000 C   0  0  0  0  0  0
   -0.9354    0.5030    0.0000 C   0  0  0  0  0  0
   -0.9954   -0.5569    0.0000 C   0  0  0  0  0  0
    0.6405    0.4989    0.0000 C   0  0  0  0  0  0
    0.5635   -1.0429    0.0000 O   0  0  0  0  0  0
    1.6905    1.0289    0.0000 C   0  0  0  0  0  0
    1.7155   -0.0559    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1   7
M  SBL   1  1   5
M  SMT   1 H3C
M  SBV   1   5    0.5000   -0.5000
M  SAL   2  1   8
M  SBL   2  1   6
M  SMT   2 H3C
M  SBV   2   6    0.5600    0.5600
M  SAL   3  1   9
M  SBL   3  2   3  10
M  SMT   3 CH
M  SBV   3   3   -0.5799    0.0000
M  SBV   3  10    0.5199    0.0000
M  SAL   4  1  10
M  SBL   4  1   9
M  SMT   4 OH
M  SBV   4   9    0.0000    0.5500
M  SAL   5  1  11
M  SBL   5  1  11
M  SMT   5 CH3
M  SBV   5  11   -0.5299   -0.5299
M  SAL   6  1  12
M  SBL   6  1  12
M  SMT   6 CH3
M  SBV   6  12   -0.5550    0.5549
M  END
>  <NSC>
11779

>  <STRCTYPE>
K

>  <STRC>

$$$$$
11897
  Kekule  10110113552D

 14 15  0  0  0  0             10 V2000
    0.2314    1.4064    0.0000 O   0  0  0  0  0  0
    0.2314   -1.4455    0.0000 O   0  0  0  0  0  0
    0.2314    0.7754    0.0000 C   0  0  0  0  0  0
    0.8725    0.4054    0.0000 C   0  0  0  0  0  0
   -0.4095    0.4054    0.0000 C   0  0  0  0  0  0
   -1.0494    0.7754    0.0000 C   0  0  0  0  0  0
   -1.6894    0.4054    0.0000 C   0  0  0  0  0  0
    0.8725   -0.3335    0.0000 C   0  0  0  0  0  0
   -0.4095   -0.3335    0.0000 C   0  0  0  0  0  0
   -1.6894   -0.3345    0.0000 C   0  0  0  0  0  0
    0.2314   -0.7035    0.0000 C   0  0  0  0  0  0
   -1.0494   -0.7035    0.0000 C   0  0  0  0  0  0
    1.4824    0.7574    0.0000 C   0  0  0  0  0  0
    1.5184   -0.7075    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  13
M  SBL   1  1   6
M  SMT   1 Me
M  SBV   1   6   -0.6100   -0.3519
M  SAL   2  1  14
M  SBL   2  1  12
M  SMT   2 OH
M  SBV   2  12   -0.6460    0.3740
M  END
>  <NSC>
11897

>  <STRCTYPE>
K

>  <STRC>

$$$$$
11905
  Kekule  10110113552D

 18 19  0  0  0  0             15 V2000
   -0.8686    1.4049    0.0000 O   0  0  0  0  0  0
   -0.8686   -1.4449    0.0000 O   0  0  0  0  0  0
   -0.8686    0.7749    0.0000 C   0  0  0  0  0  0
   -0.2276    0.4050    0.0000 C   0  0  0  0  0  0
   -1.5096    0.4050    0.0000 C   0  0  0  0  0  0
   -2.1196    0.7749    0.0000 C   0  0  0  0  0  0
   -2.7596    0.4050    0.0000 C   0  0  0  0  0  0
   -0.2276   -0.3349    0.0000 C   0  0  0  0  0  0
   -1.5096   -0.3349    0.0000 C   0  0  0  0  0  0
   -2.7596   -0.3349    0.0000 C   0  0  0  0  0  0
   -0.8686   -0.7039    0.0000 C   0  0  0  0  0  0
   -2.1196   -0.7049    0.0000 C   0  0  0  0  0  0
    0.4043    0.7699    0.0000 C   0  0  0  0  0  0
    1.0453    0.4000    0.0000 C   0  0  0  0  0  0
    0.4183   -0.7080    0.0000 O   0  0  0  0  0  0
    2.0143    0.7699    0.0000 C   0  0  0  0  0  0
    2.5886    0.3032    0.0000 C   0  0  0  0  0  0
    2.1315    1.5006    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  13  14
M  SBL   1  2   6  17
M  SMT   1 CH2CH
M  SBV   1   6   -0.6320   -0.3649
M  SBV   1  17    0.9690    0.3699
M  SAL   2  1  15
M  SBL   2  1  12
M  SMT   2 OH
M  SBV   2  12   -0.6460    0.3730
M  SAL   3  3  16  17  18
M  SBL   3  1  17
M  SMT   3 CMe2
M  SBV   3  17   -0.9690   -0.3699
M  END
>  <NSC>
11905

>  <STRCTYPE>
K

>  <STRC>

$$$$$
11926
  Kekule  10110113552D

 25 28  0  0  0  0             14 V2000
   -1.0489    1.4759    0.0000 O   0  0  0  0  0  0
    0.2300    2.2209    0.0000 O   0  0  0  0  0  0
   -1.0489    2.2209    0.0000 C   0  0  0  0  0  0
    0.2300    1.4729    0.0000 C   0  0  0  0  0  0
   -0.4069    1.1059    0.0000 C   0  0  0  0  0  0
    0.8670    1.1059    0.0000 C   0  0  0  0  0  0
    0.8670    0.3699    0.0000 C   0  0  0  0  0  0
   -0.4069    0.3699    0.0000 C   0  0  0  0  0  0
    0.2300    0.0019    0.0000 C   0  0  0  0  0  0
   -1.0439    0.0019    0.0000 C   0  0  0  0  0  0
   -1.6809    0.3699    0.0000 C   0  0  0  0  0  0
   -2.3179    0.0019    0.0000 C   0  0  0  0  0  0
    0.2300   -0.7330    0.0000 C   0  0  0  0  0  0
   -1.0439   -0.7330    0.0000 C   0  0  0  0  0  0
   -2.3179   -0.7330    0.0000 C   0  0  0  0  0  0
   -0.4069   -1.1010    0.0000 C   0  0  0  0  0  0
   -1.6809   -1.1010    0.0000 C   0  0  0  0  0  0
   -1.6809   -1.8400    0.0000 O   0  0  0  0  0  0
   -1.0401   -2.2099    0.0000 C   0  0  0  0  0  0
    0.8760   -1.1070    0.0000 N   0  0  0  0  0  0
    1.5173   -0.7377    0.0000 O   0  0  0  0  0  0
    0.8751   -1.8470    0.0000 O   0  0  0  0  0  0
    1.5160   -0.0050    0.0000 C   0  0  0  0  0  0
    2.1569    0.3647    0.0000 O   0  0  0  0  0  0
    1.5162    0.7349    0.0000 O   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  18  19
M  SBL   1  1  23
M  SMT   1 MeO
M  SBV   1  23    0.0000    0.7389
M  SAL   2  3  20  21  22
M  SBL   2  1  19
M  SMT   2 NO2
M  SBV   2  19   -0.6460    0.3739
M  SAL   3  3  23  24  25
M  SBL   3  1  10
M  SMT   3 CO2H
M  SBV   3  10   -0.6489    0.3750
M  END
>  <NSC>
11926

>  <STRCTYPE>
K

>  <STRC>

$$$$$
11930
  Kekule  10110113552D

 21 21  0  0  0  0             13 V2000
   -1.3139   -0.7039    0.0000 I   0  0  0  0  0  0
   -1.3139    1.5169    0.0000 C   0  0  0  0  0  0
   -1.9519    1.1480    0.0000 C   0  0  0  0  0  0
   -0.6759    1.1480    0.0000 C   0  0  0  0  0  0
   -0.6759    0.4110    0.0000 C   0  0  0  0  0  0
   -1.9519    0.4110    0.0000 C   0  0  0  0  0  0
   -1.3139    0.0429    0.0000 C   0  0  0  0  0  0
    1.6759    1.5169    0.0000 C   0  0  0  0  0  0
    1.0380    1.1480    0.0000 C   0  0  0  0  0  0
    2.3139    1.1480    0.0000 C   0  0  0  0  0  0
    2.3139    0.4110    0.0000 C   0  0  0  0  0  0
    1.0380    0.4110    0.0000 C   0  0  0  0  0  0
    1.6759    0.0429    0.0000 C   0  0  0  0  0  0
   -1.3139    2.1469    0.0000 O   0  0  0  0  0  0
   -0.6731    2.5169    0.0000 C   0  0  0  0  0  0
   -0.0322    2.1469    0.0000 C   0  0  0  0  0  0
    0.6085    2.5169    0.0000 N   0  0  0  0  0  0
    1.2494    2.1469    0.0000 C   0  0  0  0  0  0
    0.6085    3.2569    0.0000 C   0  0  0  0  0  0
   -1.7839   -2.1849    0.0000 Cl  0  0  0  0  0  0
    0.0560    1.1480    0.0000 C   0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  6  14  15  16  17  18  19
M  SBL   1  1   4
M  SMT   1 OCH2CH2NMe2
M  SBV   1   4    0.0000   -0.6299
M  SAL   2  1  20
M  SMT   2 HCl
M  SAL   3  1  21
M  SBL   3  2   7  13
M  SMT   3 CH2
M  SBV   3   7   -0.7319    0.0000
M  SBV   3  13    0.9820    0.0000
M  END
>  <NSC>
11930

>  <STRCTYPE>
K

>  <STRC>

$$$$$
12825
  Kekule  10110113552D

 18 20  0  0  0  0              6 V2000
   -0.7995    1.1010    0.0000 N   0  0  0  0  0  0
    0.5714   -0.4310    0.0000 Br  0  0  0  0  0  0
    1.9094    1.1010    0.0000 C   0  0  0  0  0  0
    2.5505    0.7310    0.0000 C   0  0  0  0  0  0
    1.2685    0.7310    0.0000 C   0  0  0  0  0  0
    2.5505   -0.0099    0.0000 C   0  0  0  0  0  0
    1.2685   -0.0099    0.0000 C   0  0  0  0  0  0
   -0.1585    0.7310    0.0000 C   0  0  0  0  0  0
   -0.1585   -0.0099    0.0000 C   0  0  0  0  0  0
    1.9094   -0.3799    0.0000 C   0  0  0  0  0  0
   -0.7995   -0.3799    0.0000 C   0  0  0  0  0  0
   -1.4405   -0.0099    0.0000 C   0  0  0  0  0  0
   -2.0825    1.1010    0.0000 C   0  0  0  0  0  0
   -1.4405    0.7310    0.0000 C   0  0  0  0  0  0
   -2.7235    0.7310    0.0000 C   0  0  0  0  0  0
   -2.7235   -0.0099    0.0000 C   0  0  0  0  0  0
   -2.0825   -0.3799    0.0000 C   0  0  0  0  0  0
   -0.7995   -1.0910    0.0000 O   0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  18
M  SBL   1  1  14
M  SMT   1 OH
M  SBV   1  14    0.0000    0.7110
M  END
>  <NSC>
12825

>  <STRCTYPE>
K

>  <STRC>

$$$$$
13966
  Kekule  10110113552D

 17 19  0  0  0  0             10 V2000
    1.2849    1.0724    0.0000 C   0  0  0  0  0  0
   -0.8349    1.0724    0.0000 C   0  0  0  0  0  0
    1.8049    0.5244    0.0000 C   0  0  0  0  0  0
    0.7049    0.5424    0.0000 C   0  0  0  0  0  0
   -0.3549    0.5424    0.0000 C   0  0  0  0  0  0
   -1.3550    0.5264    0.0000 C   0  0  0  0  0  0
    1.8049    0.0224    0.0000 C   0  0  0  0  0  0
    0.7049    0.0205    0.0000 C   0  0  0  0  0  0
   -0.3549    0.0205    0.0000 C   0  0  0  0  0  0
   -1.3550    0.0224    0.0000 C   0  0  0  0  0  0
    1.2849   -0.5074    0.0000 C   0  0  0  0  0  0
   -0.8349   -0.5074    0.0000 C   0  0  0  0  0  0
   -0.3299   -1.0625    0.0000 O   0  0  0  0  0  0
    0.2249   -0.5074    0.0000 S   0  0  0  0  0  0
    0.7799   -1.0625    0.0000 O   0  0  0  0  0  0
   -1.9149   -0.5374    0.0000 N   0  0  0  0  0  0
    2.3650   -0.5374    0.0000 N   0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  16
M  SBL   1  1  17
M  SMT   1 H2N
M  SBV   1  17    0.5600    0.5600
M  SAL   2  1  17
M  SBL   2  1  11
M  SMT   2 NH2
M  SBV   2  11   -0.5600    0.5600
M  END
>  <NSC>
13966

>  <STRCTYPE>
K

>  <STRC>

$$$$$
13973
  Kekule  10110113552D

 19 20  0  0  0  0             21 V2000
    0.1899    0.8065    0.0000 C   0  0  0  0  0  0
   -0.8650    0.8115    0.0000 C   0  0  0  0  0  0
   -1.9249    0.8115    0.0000 C   0  0  0  0  0  0
    0.7149    0.2815    0.0000 C   0  0  0  0  0  0
   -0.3349    0.2815    0.0000 C   0  0  0  0  0  0
   -1.3949    0.2815    0.0000 C   0  0  0  0  0  0
   -2.4549    0.2815    0.0000 C   0  0  0  0  0  0
    0.7149   -0.2404    0.0000 C   0  0  0  0  0  0
   -0.3349   -0.2404    0.0000 C   0  0  0  0  0  0
   -1.3949   -0.2404    0.0000 C   0  0  0  0  0  0
   -2.4549   -0.2414    0.0000 C   0  0  0  0  0  0
    0.1899   -0.7655    0.0000 C   0  0  0  0  0  0
   -1.9259   -0.7715    0.0000 C   0  0  0  0  0  0
   -0.8650   -0.7705    0.0000 N   0  0  0  0  0  0
   -3.0149   -0.8015    0.0000 N   0  0  0  0  0  0
   -2.8029    0.8995    0.0000 C   0  0  0  0  0  0
    1.2749   -0.8005    0.0000 N   0  0  0  0  0  0
    1.2450    0.8115    0.0000 C   0  0  0  0  0  0
    3.4049   -0.0284    0.0000 Cl  0  5  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
M  CHG  1  19  -1
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  15
M  SBL   1  1  20
M  SMT   1 H2N
M  SBV   1  20    0.5600    0.5600
M  SAL   2  1  16
M  SBL   2  1  12
M  SMT   2 Me
M  SBV   2  12    0.3480   -0.6180
M  SAL   3  1  17
M  SBL   3  1  14
M  SMT   3 NH2
M  SBV   3  14   -0.5600    0.5600
M  SAL   4  1  18
M  SBL   4  1   8
M  SMT   4 Me
M  SBV   4   8   -0.5299   -0.5299
M  SAL   5  1  19
M  SMT   5 HCl
M  END
>  <NSC>
13973

>  <STRCTYPE>
K

>  <STRC>

$$$$$
14229
  Kekule  10110113552D

 29 30  0  0  0  0             12 V2000
   -3.3005   -1.3709    0.0000 Cl  0  0  0  0  0  0
   -0.4625   -1.2399    0.0000 N   0  0  0  0  0  0
   -0.5325    0.2400    0.0000 C   0  0  0  0  0  0
    0.0974   -0.1299    0.0000 C   0  0  0  0  0  0
    0.7274    0.2400    0.0000 C   0  0  0  0  0  0
    1.3674   -0.1299    0.0000 C   0  0  0  0  0  0
   -1.1725   -0.1299    0.0000 C   0  0  0  0  0  0
   -1.8025    0.2400    0.0000 C   0  0  0  0  0  0
   -2.4325   -0.1299    0.0000 C   0  0  0  0  0  0
    1.3674   -0.8699    0.0000 C   0  0  0  0  0  0
    0.0974   -0.8699    0.0000 C   0  0  0  0  0  0
   -1.1725   -0.8699    0.0000 C   0  0  0  0  0  0
   -2.4325   -0.8699    0.0000 C   0  0  0  0  0  0
    0.7274   -1.2399    0.0000 C   0  0  0  0  0  0
   -1.8025   -1.2399    0.0000 C   0  0  0  0  0  0
   -2.8325   -2.9599    0.0000 Cl  0  0  0  0  0  0
   -0.5325    0.8700    0.0000 N   0  0  0  0  0  0
    0.1082    1.2400    0.0000 C   0  0  0  0  0  0
    0.7491    0.8700    0.0000 C   0  0  0  0  0  0
    0.1082    1.9800    0.0000 C   0  0  0  0  0  0
    0.7491    2.3500    0.0000 C   0  0  0  0  0  0
    1.3900    1.9800    0.0000 C   0  0  0  0  0  0
    2.0308    2.3499    0.0000 N   0  0  0  0  0  0
    2.6717    1.9799    0.0000 C   0  0  0  0  0  0
    3.3125    2.3499    0.0000 C   0  0  0  0  0  0
    2.0308    3.0899    0.0000 C   0  0  0  0  0  0
    2.6717    3.4599    0.0000 C   0  0  0  0  0  0
    2.0004    0.2350    0.0000 O   0  0  0  0  0  0
    2.6410   -0.1353    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SMT   1 2HCl
M  SAL   2 11  17  18  19  20  21  22  23  24  25  26  27
M  SBL   2  1   6
M  SMT   2 NHCHMe(CH2)3NEt2
M  SBV   2   6    0.0000   -0.6299
M  SAL   3  2  28  29
M  SBL   3  1  11
M  SMT   3 OMe
M  SBV   3  11   -0.6329   -0.3649
M  END
>  <NSC>
14229

>  <STRCTYPE>
K

>  <STRC>

$$$$$
14574
  Kekule  10110113552D

 25 26  0  0  0  0             13 V2000
   -1.3906    2.1449    0.0000 O   0  0  0  0  0  0
   -1.3906    0.0350    0.0000 S   0  0  0  0  0  0
   -0.0936    1.5130    0.0000 C   0  0  0  0  0  0
    0.5433    1.1449    0.0000 C   0  0  0  0  0  0
   -0.7536    1.1389    0.0000 C   0  0  0  0  0  0
   -1.3906    1.5069    0.0000 C   0  0  0  0  0  0
   -2.0276    1.1389    0.0000 C   0  0  0  0  0  0
   -2.6646    1.5069    0.0000 C   0  0  0  0  0  0
   -3.3026    1.1389    0.0000 C   0  0  0  0  0  0
    0.5433    0.4089    0.0000 C   0  0  0  0  0  0
   -0.7536    0.4029    0.0000 C   0  0  0  0  0  0
   -2.0276    0.4029    0.0000 C   0  0  0  0  0  0
   -3.3026    0.4029    0.0000 C   0  0  0  0  0  0
   -0.0936    0.0410    0.0000 C   0  0  0  0  0  0
   -2.6646    0.0350    0.0000 C   0  0  0  0  0  0
   -2.5806   -2.1849    0.0000 Cl  0  5  0  0  0  0
   -0.0936    2.1459    0.0000 N   0  0  0  0  0  0
    0.5472    2.5159    0.0000 C   0  0  0  0  0  0
    1.1880    2.1459    0.0000 C   0  0  0  0  0  0
    1.8289    2.5159    0.0000 N   0  0  0  0  0  0
    2.4697    2.1459    0.0000 C   0  0  0  0  0  0
    3.1106    2.5159    0.0000 C   0  0  0  0  0  0
    1.8289    3.2559    0.0000 C   0  0  0  0  0  0
    2.4697    3.6259    0.0000 C   0  0  0  0  0  0
   -0.0936   -0.7049    0.0000 C   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  16  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SMT   1 HCl
M  SAL   2  8  17  18  19  20  21  22  23  24
M  SBL   2  1   6
M  SMT   2 NHCH2CH2NEt2
M  SBV   2   6    0.0000   -0.6329
M  SAL   3  1  25
M  SBL   3  1  19
M  SMT   3 Me
M  SBV   3  19    0.0000    0.7460
M  END
>  <NSC>
14574

>  <STRCTYPE>
K

>  <STRC>

$$$$$
14974
  Kekule  10110113552D

 28 32  0  0  0  0             34 V2000
    0.6664    0.7999    0.0000 O   0  0  0  0  0  0
    1.3264   -1.2599    0.0000 O   0  0  0  0  0  0
    2.6635   -1.2939    0.0000 O   0  0  0  0  0  0
    0.6964    1.3299    0.0000 C   0  0  0  0  0  0
    0.0574    0.9609    0.0000 C   0  0  0  0  0  0
    1.3355    0.9609    0.0000 C   0  0  0  0  0  0
    1.3355    0.2229    0.0000 C   0  0  0  0  0  0
    0.0574    0.2229    0.0000 C   0  0  0  0  0  0
    1.9655   -0.1530    0.0000 C   0  0  0  0  0  0
    0.6964   -0.1449    0.0000 C   0  0  0  0  0  0
    0.8874    0.4179    0.0000 C   0  0  0  0  0  0
   -0.5814   -0.1499    0.0000 C   0  0  0  0  0  0
   -1.2204    0.2189    0.0000 C   0  0  0  0  0  0
   -1.8594   -0.1499    0.0000 C   0  0  0  0  0  0
    1.9655   -0.8910    0.0000 C   0  0  0  0  0  0
    0.6875   -0.8910    0.0000 C   0  0  0  0  0  0
   -0.5814   -0.8880    0.0000 C   0  0  0  0  0  0
   -1.8594   -0.8880    0.0000 C   0  0  0  0  0  0
    0.0574   -1.2570    0.0000 C   0  0  0  0  0  0
   -1.2204   -1.2570    0.0000 C   0  0  0  0  0  0
   -2.4314    0.1810    0.0000 O   0  0  0  0  0  0
   -1.5554    0.7989    0.0000 O   0  0  0  0  0  0
   -1.2204   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.9154    0.4289    0.0000 C   0  0  0  0  0  0
   -0.2785    1.5429    0.0000 O   0  0  0  0  0  0
    0.6964    1.9599    0.0000 O   0  0  0  0  0  0
    1.9944    1.3419    0.0000 C   0  0  0  0  0  0
    2.6255    0.2279    0.0000 O   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 20 23  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  21
M  SBL   1  1  27
M  SMT   1 HO
M  SBV   1  27    0.5720   -0.3310
M  SAL   2  1  22
M  SBL   2  1  25
M  SMT   2 HO
M  SBV   2  25    0.3349   -0.5799
M  SAL   3  1  23
M  SBL   3  1  32
M  SMT   3 Me
M  SBV   3  32    0.0000    0.7429
M  SAL   4  1  24
M  SBL   4  1  23
M  SMT   4 Me
M  SBV   4  23    0.3339   -0.5789
M  SAL   5  1  25
M  SBL   5  1  10
M  SMT   5 HO
M  SBV   5  10    0.3360   -0.5820
M  SAL   6  1  26
M  SBL   6  1   8
M  SMT   6 OH
M  SBV   6   8    0.0000   -0.6299
M  SAL   7  1  27
M  SBL   7  1  12
M  SMT   7 Me
M  SBV   7  12   -0.6589   -0.3810
M  SAL   8  1  28
M  SBL   8  1  18
M  SMT   8 OH
M  SBV   8  18   -0.6599   -0.3810
M  END
>  <NSC>
14974

>  <STRCTYPE>
K

>  <STRC>

$$$$$
14975
  Kekule  10110113552D

 39 43  0  0  0  0             48 V2000
   -2.3614   -1.7505    0.0000 H   0  0  0  0  0  0
   -1.7245   -0.6104    0.0000 H   0  0  0  0  0  0
   -1.0885   -1.7505    0.0000 H   0  0  0  0  0  0
   -1.0185    0.8624    0.0000 O   0  0  0  0  0  0
   -0.4584   -0.6104    0.0000 H   0  0  0  0  0  0
   -0.4584   -1.3204    0.0000 O   0  0  0  0  0  0
    0.8504   -1.3404    0.0000 O   0  0  0  0  0  0
    1.1984    0.3715    0.0000 O   0  0  0  0  0  0
    2.0374   -0.1124    0.0000 C   0  0  0  0  0  0
    2.0374   -0.8824    0.0000 O   0  0  0  0  0  0
    2.7224    0.5724    0.0000 C   0  0  0  0  0  0
   -1.0885    1.2305    0.0000 C   0  0  0  0  0  0
   -1.7245    0.8624    0.0000 C   0  0  0  0  0  0
   -0.4515    0.8624    0.0000 C   0  0  0  0  0  0
   -0.4584    0.1505    0.0000 C   0  0  0  0  0  0
   -1.7245    0.1274    0.0000 C   0  0  0  0  0  0
   -1.0885   -0.2404    0.0000 C   0  0  0  0  0  0
   -0.7345    0.3715    0.0000 C   0  0  0  0  0  0
    0.1784   -0.2175    0.0000 C   0  0  0  0  0  0
   -2.3614   -0.2404    0.0000 C   0  0  0  0  0  0
   -2.9985    0.1274    0.0000 C   0  0  0  0  0  0
   -3.6345   -0.2404    0.0000 C   0  0  0  0  0  0
    0.1784   -0.9524    0.0000 C   0  0  0  0  0  0
   -1.0885   -0.9754    0.0000 C   0  0  0  0  0  0
   -2.3614   -0.9754    0.0000 C   0  0  0  0  0  0
   -3.6345   -0.9754    0.0000 C   0  0  0  0  0  0
   -1.7245   -1.3434    0.0000 C   0  0  0  0  0  0
   -2.9985   -1.3434    0.0000 C   0  0  0  0  0  0
   -4.2125    0.0925    0.0000 O   0  0  0  0  0  0
   -2.9985    0.8395    0.0000 O   0  0  0  0  0  0
   -2.9985   -2.1105    0.0000 C   0  0  0  0  0  0
   -2.3125    1.2015    0.0000 O   0  0  0  0  0  0
   -2.3614    0.4695    0.0000 C   0  0  0  0  0  0
   -1.0885    1.9495    0.0000 O   0  0  0  0  0  0
    0.1795    1.2265    0.0000 C   0  0  0  0  0  0
    2.4204    1.0955    0.0000 O   0  0  0  0  0  0
    3.0665    1.1685    0.0000 C   0  0  0  0  0  0
    3.6595    0.0315    0.0000 C   0  0  0  0  0  0
    4.3744    0.7465    0.0000 C   0  0  0  0  0  0
 25  1  1  6  0  0  0
 16  2  1  6  0  0  0
 24  3  1  1  0  0  0
 13  4  1  1  0  0  0
  4 18  1  0  0  0  0
 15  5  1  1  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
 19  8  1  1  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 36  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  6  0  0  0
 13 16  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 35  1  6  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  1  0  0  0
 17 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  1  0  0  0
 21 22  1  0  0  0  0
 21 30  1  1  0  0  0
 22 26  1  0  0  0  0
 22 29  1  6  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 31  1  0  0  0  0
 38 39  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  29
M  SBL   1  1  37
M  SMT   1 HO
M  SBV   1  37    0.5780   -0.3329
M  SAL   2  1  30
M  SBL   2  1  35
M  SMT   2 HO
M  SBV   2  35    0.0000   -0.7120
M  SAL   3  1  31
M  SBL   3  1  42
M  SMT   3 Me
M  SBV   3  42    0.0000    0.7670
M  SAL   4  1  32
M  SBL   4  1  21
M  SMT   4 HO
M  SBV   4  21    0.5879   -0.3390
M  SAL   5  1  33
M  SBL   5  1  33
M  SMT   5 Me
M  SBV   5  33    0.0000   -0.7099
M  SAL   6  1  34
M  SBL   6  1  19
M  SMT   6 OH
M  SBV   6  19    0.0000   -0.7189
M  SAL   7  1  35
M  SBL   7  1  23
M  SMT   7 Me
M  SBV   7  23   -0.6310   -0.3640
M  SAL   8  1  36
M  SBL   8  1  14
M  SMT   8 HO
M  SBV   8  14    0.3020   -0.5230
M  SAL   9  1  37
M  SBL   9  1  15
M  SMT   9 Me
M  SBV   9  15   -0.3440   -0.5960
M  SAL  10  1  38
M  SBL  10  2  16  43
M  SMT  10 CH2
M  SBV  10  16   -0.9370    0.5409
M  SBV  10  43    0.7149    0.7149
M  SAL  11  1  39
M  SBL  11  1  43
M  SMT  11 Me
M  SBV  11  43   -0.7149   -0.7149
M  END
>  <NSC>
14975

>  <STRCTYPE>
K

>  <STRC>

$$$$$
15200
  Kekule  10110113552D

  6  3  0  0  0  0              8 V2000
   -0.3549   -0.7599    0.0000 R   0  0  0  0  0  0
    0.8349   -0.7599    0.0000 Ga  0  0  0  0  0  0
   -0.8849    0.7199    0.0000 N   0  3  0  0  0  0
   -1.3849    1.5860    0.0000 O   0  0  0  0  0  0
    0.1149    0.7199    0.0000 O   0  0  0  0  0  0
   -1.3850   -0.1460    0.0000 O   0  5  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
A    1
1/3
M  CHG  1   3   1
M  CHG  1   6  -1
M  STY  1   1 SUP
M  SAL   1  4   3   4   5   6
M  SMT   1 HNO3
M  END
>  <NSC>
15200

>  <STRCTYPE>
K

>  <STRC>

$$$$$
15623
  Kekule  10110113552D

 24 24  0  0  0  0             46 V2000
   -0.8424    0.1079    0.0000 O   0  0  0  0  0  0
   -0.8424   -1.0880    0.0000 O   0  0  0  0  0  0
   -0.4074   -0.4900    0.0000 Sb  0  0  0  0  0  0
    1.6244    0.5299    0.0000 Na  0  3  0  0  0  0
    0.9984   -0.5630    0.0000 C   0  0  0  0  0  0
    0.3584   -0.9330    0.0000 C   0  0  0  0  0  0
    1.6384   -0.9330    0.0000 C   0  0  0  0  0  0
    1.6384   -1.6720    0.0000 C   0  0  0  0  0  0
    0.3584   -1.6720    0.0000 C   0  0  0  0  0  0
    0.9984   -2.0420    0.0000 C   0  0  0  0  0  0
   -1.2555    0.5919    0.0000 C   0  0  0  0  0  0
   -0.5224    0.6932    0.0000 O   0  0  0  0  0  0
   -1.8355    1.3319    0.0000 C   0  0  0  0  0  0
   -2.5681    1.2278    0.0000 O   0  0  0  0  0  0
   -1.5455   -0.1210    0.0000 C   0  0  0  0  0  0
   -1.5455   -0.8600    0.0000 C   0  0  0  0  0  0
   -1.5455    2.0719    0.0000 C   0  0  0  0  0  0
   -0.8138    2.1826    0.0000 O   0  0  0  0  0  0
   -2.0071    2.6503    0.0000 O   0  0  0  0  0  0
   -1.5455   -1.6800    0.0000 C   0  0  0  0  0  0
   -0.9046   -2.0499    0.0000 O   0  0  0  0  0  0
   -0.4074    0.1099    0.0000 O   0  0  0  0  0  0
    0.3454   -0.0550    0.0000 O   0  0  0  0  0  0
    2.2855   -2.0450    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   4   1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  2  11  12
M  SBL   1  2  16  17
M  SMT   1 HOCH
M  SBV   1  16   -0.5799    0.7400
M  SBV   1  17   -0.2899   -0.7129
M  SAL   2  2  13  14
M  SBL   2  2  16  19
M  SMT   2 HCOH
M  SBV   2  16    0.5799   -0.7400
M  SBV   2  19    0.2899    0.7400
M  SAL   3  1  15
M  SBL   3  3   2  17  20
M  SMT   3 HC
M  SBV   3   2    0.7030    0.2289
M  SBV   3  17    0.2899    0.7129
M  SBV   3  20    0.0000   -0.7389
M  SAL   4  1  16
M  SBL   4  3   4  20  21
M  SMT   4 HC
M  SBV   4   4    0.7030   -0.2280
M  SBV   4  20    0.0000    0.7389
M  SBV   4  21    0.0000   -0.8199
M  SAL   5  3  17  18  19
M  SBL   5  1  19
M  SMT   5 CO2H
M  SBV   5  19   -0.2899   -0.7400
M  SAL   6  2  20  21
M  SBL   6  1  21
M  SMT   6 CH2OH
M  SBV   6  21    0.0000    0.8199
M  SAL   7  1  22
M  SBL   7  1   6
M  SMT   7 OH
M  SBV   7   6    0.0000   -0.5999
M  SAL   8  1  23
M  SBL   8  1   7
M  SMT   8 OH
M  SBV   8   7   -0.7529   -0.4350
M  SAL   9  1  24
M  SBL   9  1  13
M  SMT   9 Me
M  SBV   9  13   -0.6470    0.3729
M  END
>  <NSC>
15623

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18268
  Kekule  10110113552D

130113  0  0  0  0            251 V2000
   -7.6699    3.9849    0.0000 N   0  0  0  0  0  0
   -7.6699    1.2749    0.0000 N   0  0  0  0  0  0
   -6.5299   -0.4449    0.0000 O   0  0  0  0  0  0
   -5.2599    0.3449    0.0000 R   0  0  0  0  0  0
   -5.3699    1.7749    0.0000 R   0  0  0  0  0  0
   -4.6599    3.9849    0.0000 N   0  0  0  0  0  0
   -3.8699    2.4149    0.0000 R   0  0  0  0  0  0
   -3.4199   -2.6849    0.0000 N   0  0  0  0  0  0
   -3.4199   -4.1559    0.0000 O   0  0  0  0  0  0
   -2.1199    3.9849    0.0000 N   0  0  0  0  0  0
   -1.3600    1.7749    0.0000 R#  0  0  0  0  0  0
   -0.7799   -4.1549    0.0000 O   0  0  0  0  0  0
    0.8899    3.9849    0.0000 N   0  0  0  0  0  0
    0.8899    1.3249    0.0000 N   0  0  0  0  0  0
   -1.4900    5.0949    0.0000 C   0  0  0  0  0  0
   -2.1199    4.7249    0.0000 C   0  0  0  0  0  0
   -0.8599    4.7249    0.0000 C   0  0  0  0  0  0
   -0.8299    3.9649    0.0000 C   0  0  0  0  0  0
   -5.2899    5.0949    0.0000 C   0  0  0  0  0  0
   -5.9299    4.7249    0.0000 C   0  0  0  0  0  0
   -4.6599    4.7249    0.0000 C   0  0  0  0  0  0
   -5.9000    3.9649    0.0000 C   0  0  0  0  0  0
   -2.0929   -2.6570    0.0000 C   0  0  0  0  0  0
   -2.7829   -3.0529    0.0000 C   0  0  0  0  0  0
   -1.4559   -3.0249    0.0000 C   0  0  0  0  0  0
   -1.4559   -3.7610    0.0000 C   0  0  0  0  0  0
   -2.7829   -3.7879    0.0000 C   0  0  0  0  0  0
   -2.0929   -4.1280    0.0000 C   0  0  0  0  0  0
   -4.6300   -2.6849    0.0000 C   0  0  0  0  0  0
   -5.2670   -3.0529    0.0000 C   0  0  0  0  0  0
   -3.9929   -3.0529    0.0000 C   0  0  0  0  0  0
   -3.9929   -3.7879    0.0000 C   0  0  0  0  0  0
   -5.2670   -3.7879    0.0000 C   0  0  0  0  0  0
   -4.6300   -4.1559    0.0000 C   0  0  0  0  0  0
   -8.3599    0.3050    0.0000 C   0  0  0  0  0  0
   -8.8180    0.8861    0.0000 C   0  0  0  0  0  0
   -8.6342   -0.3823    0.0000 C   0  0  0  0  0  0
   -8.3800    1.2749    0.0000 C   0  0  0  0  0  0
   -7.6699    4.6749    0.0000 C   0  0  0  0  0  0
   -7.6699    3.1949    0.0000 C   0  0  0  0  0  0
   -7.6699    2.1949    0.0000 C   0  0  0  0  0  0
   -7.0291    2.5649    0.0000 O   0  0  0  0  0  0
   -7.6699    0.4050    0.0000 C   0  0  0  0  0  0
   -7.6699   -0.4949    0.0000 C   0  0  0  0  0  0
   -8.0677    0.1290    0.0000 O   0  0  0  0  0  0
   -6.8999    3.9849    0.0000 C   0  0  0  0  0  0
   -6.5300    4.6258    0.0000 O   0  0  0  0  0  0
   -5.7899   -0.4449    0.0000 C   0  0  0  0  0  0
   -5.7899   -1.2350    0.0000 C   0  0  0  0  0  0
   -4.6599    3.1949    0.0000 C   0  0  0  0  0  0
   -4.0191    2.8250    0.0000 O   0  0  0  0  0  0
   -4.6599    1.7749    0.0000 C   0  0  0  0  0  0
   -4.6599    0.9849    0.0000 N   0  0  0  0  0  0
   -4.6599    0.2449    0.0000 C   0  0  0  0  0  0
   -4.0191   -0.1249    0.0000 O   0  0  0  0  0  0
   -4.6759   -0.4290    0.0000 C   0  0  0  0  0  0
   -4.6599   -1.2350    0.0000 N   0  0  0  0  0  0
   -4.6599   -1.9649    0.0000 C   0  0  0  0  0  0
   -5.3157   -1.6220    0.0000 O   0  0  0  0  0  0
   -4.6599   -4.9249    0.0000 C   0  0  0  0  0  0
   -2.1199    1.7749    0.0000 C   0  0  0  0  0  0
   -2.1199    3.1949    0.0000 C   0  0  0  0  0  0
   -1.4791    2.8250    0.0000 O   0  0  0  0  0  0
   -2.1199    0.9849    0.0000 N   0  0  0  0  0  0
   -2.1199    0.2449    0.0000 C   0  0  0  0  0  0
   -2.7608   -0.1249    0.0000 O   0  0  0  0  0  0
   -2.1199   -1.2350    0.0000 N   0  0  0  0  0  0
   -2.1199   -1.9649    0.0000 C   0  0  0  0  0  0
   -2.7747   -1.6202    0.0000 O   0  0  0  0  0  0
   -2.1199   -4.9249    0.0000 C   0  0  0  0  0  0
   -0.8299   -2.6549    0.0000 N   0  0  0  0  0  0
   -0.0899    3.9849    0.0000 C   0  0  0  0  0  0
   -0.4599    4.6258    0.0000 O   0  0  0  0  0  0
    0.8899    0.4050    0.0000 C   0  0  0  0  0  0
    0.8899   -0.4449    0.0000 C   0  0  0  0  0  0
    1.5308   -0.8149    0.0000 O   0  0  0  0  0  0
    0.8899    4.6749    0.0000 C   0  0  0  0  0  0
    0.8899    2.2749    0.0000 C   0  0  0  0  0  0
    1.5308    2.6449    0.0000 O   0  0  0  0  0  0
    0.8899    3.1949    0.0000 C   0  0  0  0  0  0
    1.6499    1.3249    0.0000 C   0  0  0  0  0  0
    1.9199    0.4549    0.0000 C   0  0  0  0  0  0
    2.3206   -0.1671    0.0000 C   0  0  0  0  0  0
    2.2584    1.1130    0.0000 C   0  0  0  0  0  0
   -5.8199    3.6349    0.0000 R   0  0  0  0  0  0
   -0.7500    3.6050    0.0000 R   0  0  0  0  0  0
   -3.8099    2.9749    0.0000 R   0  0  0  0  0  0
   -1.3299    0.3050    0.0000 R   0  0  0  0  0  0
    0.6800    0.8949    0.0000 R   0  0  0  0  0  0
   -7.2500    0.8849    0.0000 R   0  0  0  0  0  0
    6.4099    2.6549    0.0000 R#  0  0  0  0  0  0
    4.6599    1.9149    0.0000 R   0  0  0  0  0  0
    7.6199    1.8949    0.0000 R#  0  0  0  0  0  0
    4.7100    1.1549    0.0000 R   0  0  0  0  0  0
    7.5899    1.0950    0.0000 R#  0  0  0  0  0  0
    4.2899    2.6749    0.0000 C   0  0  0  0  0  0
    4.6599    3.3158    0.0000 C   0  0  0  0  0  0
    3.9199    3.3158    0.0000 C   0  0  0  0  0  0
    3.5499    2.6749    0.0000 R   0  0  0  0  0  0
    7.1499    2.6549    0.0000 C   0  0  0  0  0  0
    7.5199    3.2958    0.0000 C   0  0  0  0  0  0
    6.7799    3.2958    0.0000 C   0  0  0  0  0  0
    6.0399    3.2958    0.0000 C   0  0  0  0  0  0
    5.4000    1.9149    0.0000 C   0  0  0  0  0  0
    5.7699    2.5558    0.0000 C   0  0  0  0  0  0
    5.7699    1.2741    0.0000 C   0  0  0  0  0  0
    6.5099    1.2741    0.0000 C   0  0  0  0  0  0
    8.2799    1.8949    0.0000 C   0  0  0  0  0  0
    8.6499    2.5358    0.0000 C   0  0  0  0  0  0
    8.6499    1.2541    0.0000 C   0  0  0  0  0  0
    9.3899    1.2541    0.0000 C   0  0  0  0  0  0
    5.4499    1.1549    0.0000 C   0  0  0  0  0  0
    5.8199    1.7958    0.0000 C   0  0  0  0  0  0
    5.8199    0.5141    0.0000 C   0  0  0  0  0  0
    8.3299    1.0950    0.0000 C   0  0  0  0  0  0
    8.6999    1.7358    0.0000 C   0  0  0  0  0  0
    8.6999    0.4541    0.0000 C   0  0  0  0  0  0
    3.5499    3.5749    0.0000 R   0  0  0  0  0  0
    3.5799    1.9449    0.0000 R   0  0  0  0  0  0
    3.5999    1.2049    0.0000 R   0  0  0  0  0  0
   -4.0499    2.0750    0.0000 R   0  0  0  0  0  0
   -2.5399    2.0249    0.0000 R   0  0  0  0  0  0
   -5.6700   -0.0149    0.0000 R   0  0  0  0  0  0
    0.0599   -0.4949    0.0000 O   0  0  0  0  0  0
   -0.7199   -1.2250    0.0000 C   0  0  0  0  0  0
   -2.1199   -0.4949    0.0000 C   0  0  0  0  0  0
   -0.7199   -0.4849    0.0000 C   0  0  0  0  0  0
   -4.8599    0.0149    0.0000 R   0  0  0  0  0  0
   -1.4599   -0.0649    0.0000 R   0  0  0  0  0  0
   -0.6200   -0.0149    0.0000 R   0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 46  1  0  0  0  0
  2 38  1  0  0  0  0
  2 41  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 48  1  0  0  0  0
  5 52  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  8 24  2  0  0  0  0
  8 31  1  0  0  0  0
  9 27  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 62  1  0  0  0  0
 11 61  1  0  0  0  0
 12 26  2  0  0  0  0
 13 72  1  0  0  0  0
 13 77  1  0  0  0  0
 13 80  1  0  0  0  0
 14 74  1  0  0  0  0
 14 78  1  0  0  0  0
 14 81  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 72  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 68  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 70  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  2  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65126  1  0  0  0  0
 67 68  1  0  0  0  0
 67126  1  0  0  0  0
 68 69  2  0  0  0  0
 72 73  2  0  0  0  0
 74 75  1  0  0  0  0
 74 82  1  0  0  0  0
 75 76  2  0  0  0  0
 75124  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 91100  1  0  0  0  0
 92104  1  0  0  0  0
 93108  1  0  0  0  0
 94112  1  0  0  0  0
 95115  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  1  0  0  0  0
 96 99  1  0  0  0  0
100101  1  0  0  0  0
100102  1  0  0  0  0
102103  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
106107  1  0  0  0  0
108109  1  0  0  0  0
108110  1  0  0  0  0
110111  1  0  0  0  0
112113  1  0  0  0  0
112114  1  0  0  0  0
115116  1  0  0  0  0
115117  1  0  0  0  0
124127  1  0  0  0  0
125127  1  0  0  0  0
126127  1  0  0  0  0
A    4
L~threo
A    7
D~threo
M  RGP  1  11   1
A   85
L
A   86
L
A   87
D or
A   88
L~threo
A   89
L
A   90
L
M  RGP  1  91   1
M  RGP  1  93   1
M  RGP  1  95   1
A  118
Mixture of:
A  119
and
A  120
and
A  121
/
A  122
\
A  123
|
A  128
\
A  129
/
A  130
|
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  8  17 SUP  18 SUP  19 SUP  20 SUP  21 SUP  22 SUP  23 SUP  24 SUP
M  STY  8  25 SUP  26 SUP  27 SUP  28 SUP  29 SUP  30 SUP  31 SUP  32 SUP
M  STY  8  33 SUP  34 SUP  35 SUP  36 SUP  37 SUP  38 SUP  39 SUP  40 SUP
M  STY  3  41 SUP  42 SUP  43 SUP
M  SAL   1  3  35  36  37
M  SBL   1  1  55
M  SMT   1 Me2CH
M  SBV   1  55    0.6899    0.0999
M  SAL   2  1  38
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.7099    0.0000
M  SAL   3  1  39
M  SBL   3  1   1
M  SMT   3 Me
M  SBV   3   1    0.0000   -0.6899
M  SAL   4  1  40
M  SBL   4  2   2  56
M  SMT   4 CH2
M  SBV   4   2    0.0000    0.7899
M  SBV   4  56    0.0000   -1.0000
M  SAL   5  2  41  42
M  SBL   5  2   5  56
M  SMT   5 CO
M  SBV   5   5    0.0000   -0.9199
M  SBV   5  56    0.0000    1.0000
M  SAL   6  1  43
M  SBL   6  3   6  55  58
M  SMT   6 CH
M  SBV   6   6    0.0000    0.8700
M  SBV   6  55   -0.6899   -0.0999
M  SBV   6  58    0.0000   -0.8999
M  SAL   7  2  44  45
M  SBL   7  2   7  58
M  SMT   7 CO
M  SBV   7   7    1.1399    0.0499
M  SBV   7  58    0.0000    0.8999
M  SAL   8  2  46  47
M  SBL   8  2   3  35
M  SMT   8 CO
M  SBV   8   3   -0.7699    0.0000
M  SBV   8  35    1.0000   -0.0199
M  SAL   9  1  48
M  SBL   9  3   8  61  62
M  SMT   9 CH
M  SBV   9   8   -0.7400    0.0000
M  SBV   9  61    0.0000   -0.7899
M  SBV   9  62    1.1140    0.0159
M  SAL  10  1  49
M  SBL  10  1  61
M  SMT  10 Me
M  SBV  10  61    0.0000    0.7899
M  SAL  11  2  50  51
M  SBL  11  2  12  64
M  SMT  11 CO
M  SBV  11  12    0.0000    0.7899
M  SBV  11  64    0.0000   -1.4199
M  SAL  12  1  52
M  SBL  12  3   9  64  65
M  SMT  12 CH
M  SBV  12   9   -0.7099    0.0000
M  SBV  12  64    0.0000    1.4199
M  SBV  12  65    0.0000   -0.7899
M  SAL  13  1  53
M  SBL  13  2  65  66
M  SMT  13 NH
M  SBV  13  65    0.0000    0.7899
M  SBV  13  66    0.0000   -0.7400
M  SAL  14  2  54  55
M  SBL  14  2  66  68
M  SMT  14 CO
M  SBV  14  66    0.0000    0.7400
M  SBV  14  68   -0.0159   -0.6740
M  SAL  15  1  56
M  SBL  15  3  62  68  69
M  SMT  15 CH
M  SBV  15  62   -1.1140   -0.0159
M  SBV  15  68    0.0159    0.6740
M  SBV  15  69    0.0159   -0.8059
M  SAL  16  1  57
M  SBL  16  2  69  70
M  SMT  16 NH
M  SBV  16  69   -0.0159    0.8059
M  SBV  16  70    0.0000   -0.7299
M  SAL  17  2  58  59
M  SBL  17  2  47  70
M  SMT  17 CO
M  SBV  17  47    0.0299   -0.7199
M  SBV  17  70    0.0000    0.7299
M  SAL  18  1  60
M  SBL  18  1  52
M  SMT  18 Me
M  SBV  18  52    0.0299    0.7690
M  SAL  19  1  61
M  SBL  19  3  20  72  73
M  SMT  19 HC
M  SBV  19  20    0.7599    0.0000
M  SBV  19  72    0.0000    1.4199
M  SBV  19  73    0.0000   -0.7899
M  SAL  20  2  62  63
M  SBL  20  2  19  72
M  SMT  20 CO
M  SBV  20  19    0.0000    0.7899
M  SBV  20  72    0.0000   -1.4199
M  SAL  21  1  64
M  SBL  21  2  73  75
M  SMT  21 NH
M  SBV  21  73    0.0000    0.7899
M  SBV  21  75    0.0000   -0.7400
M  SAL  22  2  65  66
M  SBL  22  2  75  77
M  SMT  22 CO
M  SBV  22  75    0.0000    0.7400
M  SBV  22  77    0.0000   -0.7400
M  SAL  23  1 126
M  SBL  23  3  77  79 113
M  SMT  23 CH
M  SBV  23  77    0.0000    0.7400
M  SBV  23  79    0.0000   -0.7400
M  SBV  23 113    1.3999    0.0099
M  SAL  24  1  67
M  SBL  24  2  78  79
M  SMT  24 NH
M  SBV  24  78    0.0000   -0.7299
M  SBV  24  79    0.0000    0.7400
M  SAL  25  2  68  69
M  SBL  25  2  38  78
M  SMT  25 CO
M  SBV  25  38    0.0270   -0.6920
M  SBV  25  78    0.0000    0.7299
M  SAL  26  1  70
M  SBL  26  1  44
M  SMT  26 Me
M  SBV  26  44    0.0270    0.7969
M  SAL  27  1  71
M  SBL  27  1  41
M  SMT  27 NH2
M  SBV  27  41   -0.6259   -0.3700
M  SAL  28  2  72  73
M  SBL  28  2  22  31
M  SMT  28 CO
M  SBV  28  22    0.9799    0.0000
M  SBV  28  31   -0.7400   -0.0199
M  SAL  29  1  74
M  SBL  29  3  25  82  83
M  SMT  29 CH
M  SBV  29  25    0.0000    0.9199
M  SBV  29  82    0.0000   -0.8499
M  SBV  29  83    1.0299    0.0499
M  SAL  30  2  75  76
M  SBL  30  2  82  85
M  SMT  30 CO
M  SBV  30  82    0.0000    0.8499
M  SBV  30  85   -0.8299   -0.0499
M  SAL  31  1  77
M  SBL  31  1  23
M  SMT  31 Me
M  SBV  31  23    0.0000   -0.6899
M  SAL  32  2  78  79
M  SBL  32  2  26  87
M  SMT  32 CO
M  SBV  32  26    0.0000   -0.9499
M  SBV  32  87    0.0000    0.9199
M  SAL  33  1  80
M  SBL  33  2  24  87
M  SMT  33 CH2
M  SBV  33  24    0.0000    0.7899
M  SBV  33  87    0.0000   -0.9199
M  SAL  34  1  81
M  SBL  34  1  27
M  SMT  34 Me
M  SBV  34  27   -0.7599    0.0000
M  SAL  35  3  82  83  84
M  SBL  35  1  83
M  SMT  35 CHMe2
M  SBV  35  83   -1.0299   -0.0499
M  SAL  36  1 127
M  SBL  36  3 111 112 113
M  SMT  36 CH
M  SBV  36 111    0.7799   -0.0099
M  SBV  36 112    0.0000   -0.7400
M  SBV  36 113   -1.3999   -0.0099
M  SAL  37  3  96  97  98
M  SBL  37  1  97
M  SMT  37 CHMe2
M  SBV  37  97   -0.7400    0.0000
M  SAL  38  4 100 101 102 103
M  SBL  38  1  90
M  SMT  38 CHMeEt
M  SBV  38  90   -0.7400    0.0000
M  SAL  39  4 104 105 106 107
M  SBL  39  1  91
M  SMT  39 CHMeEt
M  SBV  39  91   -0.7400    0.0000
M  SAL  40  3 112 113 114
M  SBL  40  1  93
M  SMT  40 CHMe2
M  SBV  40  93   -0.7400    0.0000
M  SAL  41  4 108 109 110 111
M  SBL  41  1  92
M  SMT  41 CHMeEt
M  SBV  41  92   -0.6599    0.0000
M  SAL  42  3 115 116 117
M  SBL  42  1  94
M  SMT  42 CHMe2
M  SBV  42  94   -0.7400    0.0000
M  SAL  43  1 125
M  SBL  43  1 112
M  SMT  43 Me
M  SBV  43 112    0.0000    0.7400
M  END
>  <NSC>
18268

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18298
  Kekule  10110113552D

 40 46  0  0  0  0             43 V2000
   -3.2919    2.7049    0.0000 C   0  0  0  0  0  0
   -3.2919    1.9149    0.0000 C   0  0  0  0  0  0
   -3.2919    0.8050    0.0000 C   0  0  0  0  0  0
   -3.2919   -0.1949    0.0000 C   0  0  0  0  0  0
   -3.2919   -1.0149    0.0000 C   0  0  0  0  0  0
   -2.7119    2.6749    0.0000 C   0  0  0  0  0  0
   -2.7719   -1.0149    0.0000 C   0  0  0  0  0  0
   -2.7719   -2.5750    0.0000 C   0  0  0  0  0  0
   -2.7719   -3.1549    0.0000 O   0  0  0  0  0  0
   -2.2419   -0.1949    0.0000 N   0  0  0  0  0  0
   -2.2419   -0.9950    0.0000 C   0  0  0  0  0  0
   -2.2419    2.6749    0.0000 C   0  0  0  0  0  0
   -2.1919   -2.5750    0.0000 O   0  0  0  0  0  0
   -2.2119    1.9349    0.0000 N   0  5  0  0  0  0
   -1.1319    2.7049    0.0000 C   0  0  0  0  0  0
   -1.1319   -0.9950    0.0000 C   0  0  0  0  0  0
   -1.1319    0.8549    0.0000 Cu  0  2  0  0  0  0
   -0.1320   -0.9950    0.0000 C   0  0  0  0  0  0
   -0.1320    2.7049    0.0000 C   0  0  0  0  0  0
   -0.1320   -0.1949    0.0000 N   0  5  0  0  0  0
   -0.1320    1.9149    0.0000 N   0  0  0  0  0  0
    0.3979    2.6749    0.0000 C   0  0  0  0  0  0
    0.3979   -1.0149    0.0000 C   0  0  0  0  0  0
    0.9279    2.7049    0.0000 C   0  0  0  0  0  0
    0.9279   -1.0149    0.0000 C   0  0  0  0  0  0
    0.9279    1.9149    0.0000 C   0  0  0  0  0  0
    0.9279   -0.1949    0.0000 C   0  0  0  0  0  0
    0.9279    0.8050    0.0000 C   0  0  0  0  0  0
    2.0399   -1.5749    0.0000 C   0  0  0  0  0  0
    2.0399   -2.1549    0.0000 O   0  0  0  0  0  0
    2.6199   -1.5749    0.0000 O   0  0  0  0  0  0
    4.7300   -0.0449    0.0000 R   0  0  0  0  0  0
   -3.7719    2.7049    0.0000 C   0  0  0  0  0  0
   -3.7719   -1.0149    0.0000 C   0  0  0  0  0  0
   -2.7719   -1.5749    0.0000 C   0  0  0  0  0  0
   -2.7719   -2.0950    0.0000 C   0  0  0  0  0  0
    0.3979   -1.5749    0.0000 C   0  0  0  0  0  0
    0.3979    3.1749    0.0000 C   0  0  0  0  0  0
    1.5099   -1.5749    0.0000 C   0  0  0  0  0  0
    1.5090   -1.0149    0.0000 C   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  1  14  -1
M  CHG  1  17   2
M  CHG  1  20  -1
A   32
2H+
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  33
M  SBL   1  1   3
M  SMT   1 H3C
M  SBV   1   3    0.4800    0.0000
M  SAL   2  1  34
M  SBL   2  1  10
M  SMT   2 H3C
M  SBV   2  10    0.4800    0.0000
M  SAL   3  1  35
M  SBL   3  2  13  45
M  SMT   3 CH2
M  SBV   3  13    0.0000    0.5600
M  SBV   3  45    0.0000   -0.5199
M  SAL   4  1  36
M  SBL   4  2  16  45
M  SMT   4 CH2
M  SBV   4  16    0.0000   -0.4799
M  SBV   4  45    0.0000    0.5199
M  SAL   5  1  37
M  SBL   5  2  36  46
M  SMT   5 CH2
M  SBV   5  36    0.0000    0.5600
M  SBV   5  46    1.1120    0.0000
M  SAL   6  1  38
M  SBL   6  1  34
M  SMT   6 CH3
M  SBV   6  34    0.0000   -0.5000
M  SAL   7  1  39
M  SBL   7  2  44  46
M  SMT   7 CH2
M  SBV   7  44    0.5299    0.0000
M  SBV   7  46   -1.1120    0.0000
M  SAL   8  1  40
M  SBL   8  1  39
M  SMT   8 CH3
M  SBV   8  39   -0.5810    0.0000
M  END
>  <NSC>
18298

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18804
  Kekule  10110113552D

 12 12  0  0  0  0             10 V2000
   -1.5564    0.7223    0.0000 O   0  0  0  0  0  0
   -0.4624    0.6123    0.0000 C   0  0  0  0  0  0
   -1.0864    0.2523    0.0000 C   0  0  0  0  0  0
    0.1475    0.3423    0.0000 C   0  0  0  0  0  0
    0.3275   -0.3976    0.0000 C   0  0  0  0  0  0
   -1.3024   -0.3676    0.0000 C   0  0  0  0  0  0
   -0.1704   -0.8956    0.0000 C   0  0  0  0  0  0
   -0.7744   -0.8956    0.0000 C   0  0  0  0  0  0
   -0.4624    1.2423    0.0000 O   0  0  0  0  0  0
    1.0705   -0.5966    0.0000 C   0  0  0  0  0  0
    1.5724   -0.0945    0.0000 C   0  0  0  0  0  0
    1.2543   -1.2823    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   9
M  SBL   1  1   4
M  SMT   1 OH
M  SBV   1   4    0.0000   -0.6299
M  SAL   2  3  10  11  12
M  SBL   2  1   8
M  SMT   2 Pr~i
M  SBV   2   8   -0.7430    0.1989
M  END
>  <NSC>
18804

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18805
  Kekule  10110113552D

 12 12  0  0  0  0             10 V2000
   -0.8399    0.5243    0.0000 C   0  0  0  0  0  0
   -0.8399    0.0223    0.0000 C   0  0  0  0  0  0
   -0.2599   -0.5056    0.0000 C   0  0  0  0  0  0
    0.0000    1.3443    0.0000 C   0  0  0  0  0  0
    0.0000    1.8173    0.0000 O   0  0  0  0  0  0
    0.2399   -0.5056    0.0000 C   0  0  0  0  0  0
    0.7400    0.5543    0.0000 C   0  0  0  0  0  0
    0.7400   -0.0356    0.0000 C   0  0  0  0  0  0
    1.2699    1.0843    0.0000 O   0  0  0  0  0  0
   -1.2599   -1.1656    0.0000 C   0  0  0  0  0  0
   -1.8770   -0.8569    0.0000 C   0  0  0  0  0  0
   -1.2187   -1.8543    0.0000 C   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  10  11  12
M  SBL   1  1   5
M  SMT   1 i~Pr
M  SBV   1   5    1.0000    0.6599
M  SAL   2  1   9
M  SBL   2  1  10
M  SMT   2 OH
M  SBV   2  10   -0.5299   -0.5299
M  END
>  <NSC>
18805

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18891
  Kekule  10110113552D

 24 27  0  0  0  0              6 V2000
   -0.3286   -0.4905    0.0000 N   0  0  0  0  0  0
   -0.3286   -1.9615    0.0000 S   0  0  0  0  0  0
    1.5983    0.6124    0.0000 C   0  0  0  0  0  0
    0.9613    0.2454    0.0000 C   0  0  0  0  0  0
    2.2353    0.2454    0.0000 C   0  0  0  0  0  0
    2.2353   -0.4905    0.0000 C   0  0  0  0  0  0
    0.9613   -0.4905    0.0000 C   0  0  0  0  0  0
    1.5983   -0.8585    0.0000 C   0  0  0  0  0  0
    0.3243   -0.8585    0.0000 C   0  0  0  0  0  0
    1.5983   -1.5935    0.0000 C   0  0  0  0  0  0
    0.3243   -1.5935    0.0000 C   0  0  0  0  0  0
    0.9613   -1.9615    0.0000 C   0  0  0  0  0  0
   -1.5986   -0.4905    0.0000 C   0  0  0  0  0  0
   -2.2356   -0.8585    0.0000 C   0  0  0  0  0  0
   -0.9616   -0.8585    0.0000 C   0  0  0  0  0  0
   -0.9616   -1.5935    0.0000 C   0  0  0  0  0  0
   -2.2356   -1.5935    0.0000 C   0  0  0  0  0  0
   -1.5986   -1.9615    0.0000 C   0  0  0  0  0  0
    0.4713    1.0704    0.0000 C   0  0  0  0  0  0
    1.2104    1.1074    0.0000 C   0  0  0  0  0  0
    1.5479    1.7660    0.0000 C   0  0  0  0  0  0
    2.2870    1.8029    0.0000 N   0  0  0  0  0  0
    2.6886    1.1814    0.0000 C   0  0  0  0  0  0
    2.6245    2.4615    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  6  19  20  21  22  23  24
M  SBL   1  1   3
M  SMT   1 Me2N(CH2)3
M  SBV   1   3   -0.7999   -1.5609
M  END
>  <NSC>
18891

>  <STRCTYPE>
K

>  <STRC>

$$$$$
18938
  Kekule  10110113552D

 17 16  0  0  0  0              5 V2000
   -3.7500   -0.1829    0.0000 C   0  0  0  0  0  0
   -4.2500    0.6830    0.0000 O   0  0  0  0  0  0
   -2.7500   -0.1829    0.0000 O   0  0  0  0  0  0
   -4.2500   -1.0490    0.0000 C   0  0  0  0  0  0
   -5.2500   -1.0490    0.0000 O   0  0  0  0  0  0
   -3.7500   -1.9150    0.0000 C   0  0  0  0  0  0
   -2.7500   -1.9150    0.0000 C   0  0  0  0  0  0
   -2.2500   -1.0490    0.0000 C   0  0  0  0  0  0
   -1.2500   -1.0490    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.1830    0.0000 C   0  0  0  0  0  0
    0.2499   -0.1830    0.0000 C   0  0  0  0  0  0
    0.7499    0.6830    0.0000 C   0  0  0  0  0  0
    1.7499    0.6830    0.0000 C   0  0  0  0  0  0
    2.2500    1.5490    0.0000 C   0  0  0  0  0  0
    3.2500    1.5490    0.0000 C   0  0  0  0  0  0
    3.7500    2.4150    0.0000 C   0  0  0  0  0  0
    4.7500    2.4150    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  2  16  17
M  SMT   1 HO2CCH(OH)(CH2)11Me
M  END
>  <NSC>
18938

>  <STRCTYPE>
K

>  <STRC>

$$$$$
19857
  Kekule  10110113552D

 31 33  0  0  0  0             16 V2000
    0.5536    1.7214    0.0000 C   0  0  0  0  0  0
   -0.0833    1.3534    0.0000 C   0  0  0  0  0  0
    1.1906    1.3534    0.0000 C   0  0  0  0  0  0
    1.1906    0.6175    0.0000 C   0  0  0  0  0  0
   -0.0833    0.6175    0.0000 C   0  0  0  0  0  0
    0.5536    0.2494    0.0000 C   0  0  0  0  0  0
    3.3826   -0.0705    0.0000 C   0  0  0  0  0  0
    4.0196   -0.4385    0.0000 C   0  0  0  0  0  0
    2.7456   -0.4385    0.0000 C   0  0  0  0  0  0
    4.0196   -1.1745    0.0000 C   0  0  0  0  0  0
    2.7456   -1.1745    0.0000 C   0  0  0  0  0  0
    3.3826   -1.5425    0.0000 C   0  0  0  0  0  0
   -0.8163   -0.0705    0.0000 C   0  0  0  0  0  0
   -0.1793   -0.4385    0.0000 C   0  0  0  0  0  0
   -1.4533   -0.4385    0.0000 C   0  0  0  0  0  0
   -0.1793   -1.1745    0.0000 C   0  0  0  0  0  0
   -1.4533   -1.1745    0.0000 C   0  0  0  0  0  0
   -0.8163   -1.5425    0.0000 C   0  0  0  0  0  0
   -2.0913   -1.5425    0.0000 O   0  0  0  0  0  0
   -2.7320   -1.1722    0.0000 C   0  0  0  0  0  0
   -3.3730   -1.5419    0.0000 C   0  0  0  0  0  0
   -4.0137   -1.1717    0.0000 N   0  0  0  0  0  0
   -4.6547   -1.5414    0.0000 C   0  0  0  0  0  0
   -5.2954   -1.1711    0.0000 C   0  0  0  0  0  0
   -4.0134   -0.4317    0.0000 C   0  0  0  0  0  0
   -3.3724   -0.0619    0.0000 C   0  0  0  0  0  0
    0.5536   -0.4385    0.0000 C   0  0  0  0  0  0
    1.2936   -0.4384    0.0000 O   0  0  0  0  0  0
    0.5536   -1.1785    0.0000 C   0  0  0  0  0  0
    4.6666   -1.5475    0.0000 O   0  0  0  0  0  0
    5.3073   -1.1770    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  8  19  20  21  22  23  24  25  26
M  SBL   1  1  23
M  SMT   1 Et2NCH2CH2O
M  SBV   1  23    0.6380    0.3679
M  SAL   2  3  27  28  29
M  SBL   2  3   7  19  12
M  SMT   2 C(OH)CH2
M  SBV   2   7    0.0000    0.6879
M  SBV   2  19   -0.7330    0.0000
M  SBV   2  12    2.1920    0.7400
M  SAL   3  2  30  31
M  SBL   3  1  14
M  SMT   3 OMe
M  SBV   3  14   -0.6469    0.3729
M  END
>  <NSC>
19857

>  <STRCTYPE>
K

>  <STRC>

$$$$$
19990
  Kekule  10110113552D

 56 59  0  0  0  0             67 V2000
   -0.2295   -2.4660    0.0000 O   0  0  0  0  0  0
    0.3704   -0.7260    0.0000 N   0  0  0  0  0  0
    0.3704   -1.1170    0.0000 H   0  0  0  0  0  0
    2.9104   -1.4660    0.0000 O   0  0  0  0  0  0
    3.5404    1.8639    0.0000 O   0  0  0  0  0  0
    4.1774    0.7609    0.0000 O   0  0  0  0  0  0
   -1.5295    1.8639    0.0000 C   0  0  0  0  0  0
   -0.8895    1.4639    0.0000 C   0  0  0  0  0  0
    2.2704    1.8639    0.0000 C   0  0  0  0  0  0
    2.9034    1.4959    0.0000 C   0  0  0  0  0  0
    1.6404    1.4939    0.0000 C   0  0  0  0  0  0
    1.0104    1.8639    0.0000 C   0  0  0  0  0  0
    0.3704    1.4639    0.0000 C   0  0  0  0  0  0
   -0.2595    1.8639    0.0000 C   0  0  0  0  0  0
   -2.1595    1.4639    0.0000 C   0  0  0  0  0  0
    2.9034    0.7609    0.0000 C   0  0  0  0  0  0
   -3.4295    1.4639    0.0000 C   0  0  0  0  0  0
   -3.4295    0.7539    0.0000 C   0  0  0  0  0  0
    3.5404    0.3929    0.0000 C   0  0  0  0  0  0
    2.2734    0.3859    0.0000 C   0  0  0  0  0  0
    1.6364    0.7539    0.0000 C   0  0  0  0  0  0
    1.0004    0.3859    0.0000 C   0  0  0  0  0  0
   -2.7895    0.3639    0.0000 C   0  0  0  0  0  0
    3.5474   -0.3490    0.0000 C   0  0  0  0  0  0
    2.2734   -0.3490    0.0000 C   0  0  0  0  0  0
    1.0004   -0.3490    0.0000 C   0  0  0  0  0  0
   -2.7895   -0.3560    0.0000 C   0  0  0  0  0  0
    2.9104   -0.7170    0.0000 C   0  0  0  0  0  0
    1.6364   -0.7170    0.0000 C   0  0  0  0  0  0
   -2.1595   -0.7260    0.0000 C   0  0  0  0  0  0
   -0.2295   -0.3560    0.0000 C   0  0  0  0  0  0
   -0.8895   -0.7460    0.0000 C   0  0  0  0  0  0
   -1.5295   -0.3560    0.0000 C   0  0  0  0  0  0
    4.1774    1.4959    0.0000 C   0  0  0  0  0  0
   -4.0625    0.3889    0.0000 O   0  0  0  0  0  0
   -4.1795    2.2139    0.0000 C   0  0  0  0  0  0
   -3.7385   -0.1840    0.0000 C   0  0  0  0  0  0
   -2.3445    2.1549    0.0000 O   0  0  0  0  0  0
   -3.5843    3.7400    0.0000 C   0  0  0  0  0  0
   -3.1674    3.1286    0.0000 O   0  0  0  0  0  0
   -2.4295    3.1839    0.0000 C   0  0  0  0  0  0
   -2.1085    3.8507    0.0000 O   0  0  0  0  0  0
   -0.8895    2.1239    0.0000 O   0  0  0  0  0  0
   -0.8895   -1.4660    0.0000 C   0  0  0  0  0  0
   -0.2595    2.4939    0.0000 C   0  0  0  0  0  0
    0.3704    1.9439    0.0000 O   0  0  0  0  0  0
    0.8364    2.5149    0.0000 O   0  0  0  0  0  0
    1.3574    2.4649    0.0000 C   0  0  0  0  0  0
    1.6364   -1.4660    0.0000 O   0  0  0  0  0  0
    1.9674   -3.2239    0.0000 C   0  0  0  0  0  0
    2.2704    2.4939    0.0000 C   0  0  0  0  0  0
    3.1394   -1.8480    0.0000 O   0  0  0  0  0  0
    3.8794   -1.8478    0.0000 C   0  0  0  0  0  0
    4.2495   -2.4886    0.0000 O   0  0  0  0  0  0
    4.2492   -1.2069    0.0000 C   0  0  0  0  0  0
    4.2464   -0.7530    0.0000 C   0  0  0  0  0  0
  1 31  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  2  3  1  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 44  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  SAL   1  1  35
M  SBL   1  1  33
M  SMT   1 HO
M  SBV   1  33    0.6330    0.3649
M  SAL   2  1  36
M  SBL   2  1  31
M  SMT   2 Me
M  SBV   2  31    0.7500   -0.7500
M  SAL   3  1  37
M  SBL   3  1  42
M  SMT   3 Me
M  SBV   3  42    0.9489    0.5480
M  SAL   4  1  38
M  SBL   4  1  27
M  SMT   4 HO
M  SBV   4  27    0.1850   -0.6910
M  SAL   5  4  39  40  41  42
M  SBL   5  1  12
M  SMT   5 MeOC(O)
M  SBV   5  12    0.8999   -1.3199
M  SAL   6  1  43
M  SBL   6  1  14
M  SMT   6 HO
M  SBV   6  14    0.0000   -0.6599
M  SAL   7  1  44
M  SBL   7  1  53
M  SMT   7 Me
M  SBV   7  53    0.0000    0.7199
M  SAL   8  1  45
M  SBL   8  1  25
M  SMT   8 Me
M  SBV   8  25    0.0000   -0.6299
M  SAL   9  1  46
M  SBL   9  1  24
M  SMT   9 HO
M  SBV   9  24    0.0000   -0.4799
M  SAL  10  1  47
M  SBL  10  1  21
M  SMT  10 HO
M  SBV  10  21    0.1739   -0.6509
M  SAL  11  1  48
M  SBL  11  1  22
M  SMT  11 Me
M  SBV  11  22   -0.3470   -0.6009
M  SAL  12  1  49
M  SBL  12  1  49
M  SMT  12 OH
M  SBV  12  49    0.0000    0.7489
M  SAL  13  1  50
M  SBL  13  1  40
M  SMT  13 Me
M  SBV  13  40   -0.9670    3.6099
M  SAL  14  1  51
M  SBL  14  1  17
M  SMT  14 Me
M  SBV  14  17    0.0000   -0.6299
M  SAL  15  4  52  53  54  55
M  SBL  15  1  38
M  SMT  15 OAc
M  SBV  15  38   -1.5029    2.6019
M  SAL  16  1  56
M  SBL  16  1  44
M  SMT  16 Me
M  SBV  16  44   -0.6990    0.4039
M  END
>  <NSC>
19990

>  <STRCTYPE>
K

>  <STRC>

$$$$$
19994
  Kekule  10110113552D

 21 23  0  0  0  0             23 V2000
   -0.0299    2.2855    0.0000 C   0  0  0  0  0  0
    1.5599    1.7655    0.0000 C   0  0  0  0  0  0
    0.4499    1.7655    0.0000 C   0  0  0  0  0  0
    0.4499    1.2045    0.0000 C   0  0  0  0  0  0
   -0.5500    1.2355    0.0000 C   0  0  0  0  0  0
    0.9810   -1.6955    0.0000 C   0  0  0  0  0  0
   -0.0789   -1.7555    0.0000 C   0  0  0  0  0  0
    0.9810   -2.2255    0.0000 C   0  0  0  0  0  0
   -0.0789   -2.2255    0.0000 C   0  0  0  0  0  0
   -1.0209    2.2395    0.0000 H   0  0  0  0  0  0
   -0.5500    1.7685    0.0000 N   0  0  0  0  0  0
   -0.0299    2.7685    0.0000 O   0  0  0  0  0  0
   -0.0299    0.7055    0.0000 N   0  0  0  0  0  0
    0.5010   -1.1755    0.0000 O   0  0  0  0  0  0
    1.0299    2.2855    0.0000 N   0  0  0  0  0  0
    0.9810    1.2045    0.0000 N   0  0  0  0  0  0
   -1.1100    0.6755    0.0000 N   0  0  0  0  0  0
   -0.5489   -0.6454    0.0000 O   0  0  0  0  0  0
   -0.0789   -0.6454    0.0000 C   0  0  0  0  0  0
   -0.0789   -2.8055    0.0000 O   0  0  0  0  0  0
    0.9810   -2.8055    0.0000 O   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  17
M  SBL   1  1  12
M  SMT   1 H2N
M  SBV   1  12    0.5600    0.5600
M  SAL   2  1  18
M  SBL   2  1  23
M  SMT   2 HO
M  SBV   2  23    0.4699    0.0000
M  SAL   3  1  19
M  SBL   3  2  18  23
M  SMT   3 CH2
M  SBV   3  18    0.0000   -1.1100
M  SBV   3  23   -0.4699    0.0000
M  SAL   4  1  20
M  SBL   4  1  21
M  SMT   4 OH
M  SBV   4  21    0.0000    0.5799
M  SAL   5  1  21
M  SBL   5  1  20
M  SMT   5 OH
M  SBV   5  20    0.0000    0.5799
M  END
>  <NSC>
19994

>  <STRCTYPE>
K

>  <STRC>

$$$$$
20514
  Kekule  10110113552D

 25 27  0  0  0  0             19 V2000
   -2.1974   -0.3364    0.0000 N   0  0  0  0  0  0
   -0.9265    0.3974    0.0000 N   0  0  0  0  0  0
    2.9705    0.7644    0.0000 N   0  0  0  0  0  0
    1.7105    0.7644    0.0000 C   0  0  0  0  0  0
    2.3455    0.3974    0.0000 C   0  0  0  0  0  0
    1.0744    0.3974    0.0000 C   0  0  0  0  0  0
    2.3455   -0.3364    0.0000 C   0  0  0  0  0  0
    1.0744   -0.3364    0.0000 C   0  0  0  0  0  0
    2.9705   -0.7035    0.0000 C   0  0  0  0  0  0
    3.6055    0.3974    0.0000 C   0  0  0  0  0  0
    3.6055   -0.3364    0.0000 C   0  0  0  0  0  0
    1.7105   -0.7035    0.0000 C   0  0  0  0  0  0
   -1.5615    0.7644    0.0000 C   0  0  0  0  0  0
   -2.1974    0.3974    0.0000 C   0  0  0  0  0  0
   -0.9265   -0.3364    0.0000 C   0  0  0  0  0  0
   -1.5615   -0.7035    0.0000 C   0  0  0  0  0  0
   -3.1475   -0.8854    0.0000 C   0  0  0  0  0  0
   -3.5055   -0.4729    0.0000 C   0  0  0  0  0  0
   -2.9464   -0.9576    0.0000 C   0  0  0  0  0  0
   -2.2471   -0.7158    0.0000 C   0  0  0  0  0  0
   -1.6879   -1.2005    0.0000 C   0  0  0  0  0  0
   -0.9886   -0.9587    0.0000 O   0  0  0  0  0  0
   -0.4295   -1.4435    0.0000 C   0  0  0  0  0  0
    0.0924    0.3974    0.0000 C   0  0  0  0  0  0
    1.7105    1.3974    0.0000 O   0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  17
M  SBL   1  1   3
M  SMT   1 Me
M  SBV   1   3    0.9500    0.5489
M  SAL   2  6  18  19  20  21  22  23
M  SBL   2  1  20
M  SMT   2 Me(CH2)3OCH2
M  SBV   2  20    2.1400    0.7400
M  SAL   3  1  24
M  SBL   3  2   6  14
M  SMT   3 CH2
M  SBV   3   6   -1.0189    0.0000
M  SBV   3  14    0.9820    0.0000
M  SAL   4  1  25
M  SBL   4  1  11
M  SMT   4 HO
M  SBV   4  11    0.0000   -0.6330
M  END
>  <NSC>
20514

>  <STRCTYPE>
K

>  <STRC>

$$$$$
20534
  Kekule  10110113552D

 26 27  0  0  0  0             13 V2000
   -1.3906    2.1449    0.0000 O   0  0  0  0  0  0
   -1.3906    0.0350    0.0000 S   0  0  0  0  0  0
   -0.0936    1.5130    0.0000 C   0  0  0  0  0  0
    0.5443    1.1449    0.0000 C   0  0  0  0  0  0
   -0.7536    1.1389    0.0000 C   0  0  0  0  0  0
   -1.3906    1.5069    0.0000 C   0  0  0  0  0  0
   -2.0276    1.1389    0.0000 C   0  0  0  0  0  0
   -2.6656    1.5069    0.0000 C   0  0  0  0  0  0
   -3.3026    1.1389    0.0000 C   0  0  0  0  0  0
    0.5443    0.4089    0.0000 C   0  0  0  0  0  0
   -0.7536    0.4029    0.0000 C   0  0  0  0  0  0
   -2.0276    0.4029    0.0000 C   0  0  0  0  0  0
   -3.3026    0.4029    0.0000 C   0  0  0  0  0  0
   -0.0936    0.0410    0.0000 C   0  0  0  0  0  0
   -2.6656    0.0350    0.0000 C   0  0  0  0  0  0
   -2.5806   -2.1849    0.0000 Cl  0  5  0  0  0  0
   -0.0936    2.1459    0.0000 N   0  0  0  0  0  0
    0.5472    2.5159    0.0000 C   0  0  0  0  0  0
    1.1880    2.1459    0.0000 C   0  0  0  0  0  0
    1.8289    2.5159    0.0000 N   0  0  0  0  0  0
    2.4697    2.1459    0.0000 C   0  0  0  0  0  0
    3.1106    2.5159    0.0000 C   0  0  0  0  0  0
    1.8289    3.2559    0.0000 C   0  0  0  0  0  0
    2.4697    3.6259    0.0000 C   0  0  0  0  0  0
    3.1106    3.2559    0.0000 O   0  0  0  0  0  0
   -0.0936   -0.7049    0.0000 C   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  16  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SMT   1 HCl
M  SAL   2  9  17  18  19  20  21  22  23  24  25
M  SBL   2  1   6
M  SMT   2 NHCH2CH2NEtCH2CH2OH
M  SBV   2   6    0.0000   -0.6329
M  SAL   3  1  26
M  SBL   3  1  19
M  SMT   3 Me
M  SBV   3  19    0.0000    0.7460
M  END
>  <NSC>
20534

>  <STRCTYPE>
K

>  <STRC>

$$$$$
21206
  Kekule  10110113552D

 10 10  0  0  0  0             10 V2000
   -0.0280   -0.7194    0.0000 N   0  0  0  0  0  0
   -0.0280    0.7574    0.0000 C   0  0  0  0  0  0
    0.6109    0.3874    0.0000 C   0  0  0  0  0  0
   -0.6670    0.3874    0.0000 C   0  0  0  0  0  0
    0.6109   -0.3505    0.0000 C   0  0  0  0  0  0
   -0.6670   -0.3505    0.0000 C   0  0  0  0  0  0
   -1.3610   -0.7505    0.0000 N   0  0  0  0  0  0
    1.1869    0.7204    0.0000 C   0  0  0  0  0  0
    1.8280    0.3508    0.0000 O   0  0  0  0  0  0
    1.1865    1.4604    0.0000 N   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   7
M  SBL   1  1   8
M  SMT   1 H2N
M  SBV   1   8    0.6940    0.3999
M  SAL   2  3   8   9  10
M  SBL   2  1   6
M  SMT   2 CONH2
M  SBV   2   6   -0.5760   -0.3330
M  END
>  <NSC>
21206

>  <STRCTYPE>
K

>  <STRC>

$$$$$
21548
  Kekule  10110113552D

 17 18  0  0  0  0             19 V2000
   -1.0729    0.4760    0.0000 O   0  0  0  0  0  0
   -0.4060   -0.7789    0.0000 O   0  0  0  0  0  0
    0.1889    2.6299    0.0000 O   0  0  0  0  0  0
    0.1889    0.4699    0.0000 N   0  0  0  0  0  0
    0.1889    1.9399    0.0000 C   0  0  0  0  0  0
    0.8260    1.5729    0.0000 C   0  0  0  0  0  0
    0.8260    0.8379    0.0000 C   0  0  0  0  0  0
   -0.4480    0.8379    0.0000 C   0  0  0  0  0  0
    0.1889   -1.2110    0.0000 C   0  0  0  0  0  0
   -0.0379   -1.9099    0.0000 C   0  0  0  0  0  0
   -0.7730   -1.9099    0.0000 C   0  0  0  0  0  0
   -1.0000   -1.2110    0.0000 C   0  0  0  0  0  0
   -2.3398   -0.2354    0.0000 O   0  0  0  0  0  0
   -1.5999   -0.2199    0.0000 C   0  0  0  0  0  0
   -0.7730   -2.6699    0.0000 O   0  0  0  0  0  0
   -0.4480    1.5729    0.0000 N   0  0  0  0  0  0
    1.4509    1.9339    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  13  14
M  SBL   1  1  17
M  SMT   1 HOCH2
M  SBV   1  17    0.5999   -0.9910
M  SAL   2  1  15
M  SBL   2  1  16
M  SMT   2 HO
M  SBV   2  16    0.0000    0.7599
M  SAL   3  1  16
M  SBL   3  2   9  12
M  SMT   3 HN
M  SBV   3   9    0.6369    0.3670
M  SBV   3  12    0.0000   -0.7349
M  SAL   4  1  17
M  SBL   4  1  11
M  SMT   4 Me
M  SBV   4  11   -0.6250   -0.3610
M  END
>  <NSC>
21548

>  <STRCTYPE>
K

>  <STRC>

$$$$$
22842
  Kekule  10110113552D

 20 23  0  0  0  0             10 V2000
    1.6915    1.3064    0.0000 C   0  0  0  0  0  0
   -1.4974    1.3354    0.0000 C   0  0  0  0  0  0
    2.1924    0.8054    0.0000 C   0  0  0  0  0  0
    1.1625    0.7774    0.0000 C   0  0  0  0  0  0
    0.0824    0.8054    0.0000 C   0  0  0  0  0  0
   -0.9674    0.8054    0.0000 C   0  0  0  0  0  0
   -2.0274    0.8054    0.0000 C   0  0  0  0  0  0
    2.1924    0.2254    0.0000 C   0  0  0  0  0  0
    1.1625    0.3054    0.0000 C   0  0  0  0  0  0
    0.0824    0.3054    0.0000 C   0  0  0  0  0  0
   -0.9674    0.2834    0.0000 C   0  0  0  0  0  0
   -2.0274    0.2834    0.0000 C   0  0  0  0  0  0
    1.7174   -0.2495    0.0000 C   0  0  0  0  0  0
   -0.4535   -0.2305    0.0000 C   0  0  0  0  0  0
   -1.4974   -0.2465    0.0000 C   0  0  0  0  0  0
   -0.4424    1.3304    0.0000 O   0  0  0  0  0  0
    0.6185    1.3414    0.0000 O   0  0  0  0  0  0
    0.6414   -1.3255    0.0000 O   0  0  0  0  0  0
   -2.4974    0.8054    0.0000 O   0  0  0  0  0  0
    2.7174    1.3304    0.0000 O   0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  5 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  1  14
M  SMT   1 HO
M  SBV   1  14    0.4699    0.0000
M  SAL   2  1  20
M  SBL   2  1   6
M  SMT   2 OH
M  SBV   2   6   -0.5249   -0.5249
M  END
>  <NSC>
22842

>  <STRCTYPE>
K

>  <STRC>

$$$$$
22992
  Kekule  10110113552D

 18 17  0  0  0  0             13 V2000
   -1.3866    1.5099    0.0000 C   0  0  0  0  0  0
   -0.7416    1.1380    0.0000 C   0  0  0  0  0  0
   -2.0315    1.1380    0.0000 C   0  0  0  0  0  0
   -0.7416    0.3939    0.0000 C   0  0  0  0  0  0
   -2.0315    0.3939    0.0000 C   0  0  0  0  0  0
   -1.3866    0.0219    0.0000 C   0  0  0  0  0  0
   -1.3065   -1.5000    0.0000 Cl  0  5  0  0  0  0
   -0.1116    1.5019    0.0000 C   0  0  0  0  0  0
    0.5380    1.1272    0.0000 O   0  0  0  0  0  0
   -0.1118    2.2519    0.0000 C   0  0  0  0  0  0
   -0.7614    2.6267    0.0000 C   0  0  0  0  0  0
    0.5375    2.6272    0.0000 C   0  0  0  0  0  0
    1.1871    2.2524    0.0000 N   0  0  0  0  0  0
    1.8365    2.6276    0.0000 C   0  0  0  0  0  0
    1.1874    1.5024    0.0000 C   0  0  0  0  0  0
   -0.0885    0.0160    0.0000 C   0  0  0  0  0  0
    0.5613    0.3902    0.0000 O   0  0  0  0  0  0
   -0.0894   -0.7339    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   7  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1   7
M  SMT   1 HCl
M  SAL   2  8   8   9  10  11  12  13  14  15
M  SBL   2  1   4
M  SMT   2 COCHMeCH2NMe2
M  SBV   2   4   -0.6299   -0.3639
M  SAL   3  3  16  17  18
M  SBL   3  1   7
M  SMT   3 CO2H
M  SBV   3   7   -0.6530    0.3779
M  END
>  <NSC>
22992

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24048
  Kekule  10110113552D

 25 27  0  0  0  0              9 V2000
   -2.6660    1.6919    0.0000 O   0  0  0  0  0  0
    3.7489    1.0629    0.0000 N   0  0  0  0  0  0
   -2.6660    1.0619    0.0000 C   0  0  0  0  0  0
   -2.0310    0.6949    0.0000 C   0  0  0  0  0  0
   -1.3940    1.0629    0.0000 C   0  0  0  0  0  0
   -0.7570    0.6949    0.0000 C   0  0  0  0  0  0
   -3.3010    0.6949    0.0000 C   0  0  0  0  0  0
   -3.9390    1.0629    0.0000 C   0  0  0  0  0  0
   -4.5760    0.6949    0.0000 C   0  0  0  0  0  0
   -0.7570   -0.0399    0.0000 C   0  0  0  0  0  0
   -2.0310   -0.0399    0.0000 C   0  0  0  0  0  0
   -3.3010   -0.0399    0.0000 C   0  0  0  0  0  0
   -4.5760   -0.0399    0.0000 C   0  0  0  0  0  0
   -1.3940   -0.4080    0.0000 C   0  0  0  0  0  0
   -3.9390   -0.4080    0.0000 C   0  0  0  0  0  0
    4.3860    0.6949    0.0000 C   0  0  0  0  0  0
    4.3860   -0.0399    0.0000 C   0  0  0  0  0  0
    3.7489   -0.4080    0.0000 C   0  0  0  0  0  0
    3.1119   -0.0399    0.0000 C   0  0  0  0  0  0
    3.1119    0.6949    0.0000 C   0  0  0  0  0  0
   -3.8560   -1.7599    0.0000 I   0  0  0  0  0  0
   -0.0310    0.6949    0.0000 N   0  0  0  0  0  0
    0.3389    1.3358    0.0000 C   0  0  0  0  0  0
    0.3389    0.0541    0.0000 C   0  0  0  0  0  0
    1.0789    0.0541    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 20  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  21
M  SMT   1 HI
M  SAL   2  4  22  23  24  25
M  SBL   2  2  10  24
M  SMT   2 NMeCH2CH2
M  SBV   2  10   -0.7259    0.0000
M  SBV   2  24    2.0330    0.6408
M  END
>  <NSC>
24048

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24113
  Kekule  10110113552D

 25 28  0  0  0  0              6 V2000
   -1.7035   -1.1956    0.0000 Cl  0  0  0  0  0  0
   -0.4245   -0.4656    0.0000 N   0  0  0  0  0  0
   -0.4245    1.0113    0.0000 S   0  0  0  0  0  0
    1.5045    2.1023    0.0000 C   0  0  0  0  0  0
    0.8654    1.7323    0.0000 C   0  0  0  0  0  0
    2.1445    1.7323    0.0000 C   0  0  0  0  0  0
    2.1445    0.9943    0.0000 C   0  0  0  0  0  0
    0.8654    0.9943    0.0000 C   0  0  0  0  0  0
    1.5045    0.6253    0.0000 C   0  0  0  0  0  0
    0.2264    0.6253    0.0000 C   0  0  0  0  0  0
    1.5045   -0.1136    0.0000 C   0  0  0  0  0  0
    0.2264   -0.1136    0.0000 C   0  0  0  0  0  0
    0.8654   -0.4826    0.0000 C   0  0  0  0  0  0
   -1.7035    1.0113    0.0000 C   0  0  0  0  0  0
   -2.3425    0.6423    0.0000 C   0  0  0  0  0  0
   -1.0635    0.6423    0.0000 C   0  0  0  0  0  0
   -1.0635   -0.0966    0.0000 C   0  0  0  0  0  0
   -2.3425   -0.0966    0.0000 C   0  0  0  0  0  0
   -1.7035   -0.4656    0.0000 C   0  0  0  0  0  0
   -0.5545   -1.1976    0.0000 C   0  0  0  0  0  0
   -1.2501   -1.4498    0.0000 C   0  0  0  0  0  0
   -1.8164   -0.9735    0.0000 C   0  0  0  0  0  0
   -2.5121   -1.2257    0.0000 N   0  0  0  0  0  0
   -3.0784   -0.7493    0.0000 C   0  0  0  0  0  0
   -2.6415   -1.9543    0.0000 C   0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1   4
M  SMT   1 (CH2)3NMe2
M  SBV   1   4    0.1299    0.7320
M  END
>  <NSC>
24113

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24559
  Kekule  10110113552D

 76 83  0  0  0  0             84 V2000
   -3.9065    2.2294    0.0000 O   0  0  0  0  0  0
   -4.6554    2.2294    0.0000 C   0  0  0  0  0  0
   -5.0255    1.5794    0.0000 C   0  0  0  0  0  0
   -4.6554    0.9394    0.0000 C   0  0  0  0  0  0
   -3.9055    0.9394    0.0000 C   0  0  0  0  0  0
   -3.5355    1.5794    0.0000 C   0  0  0  0  0  0
   -4.6554    1.5694    0.0000 O   0  0  0  0  0  0
   -4.6554    2.8194    0.0000 C   0  0  0  0  0  0
   -2.6955    3.1194    0.0000 O   0  0  0  0  0  0
   -1.5765    3.0994    0.0000 C   0  0  0  0  0  0
   -1.9455    3.7494    0.0000 O   0  0  0  0  0  0
   -2.6955    3.7494    0.0000 C   0  0  0  0  0  0
   -3.0755    3.0994    0.0000 C   0  0  0  0  0  0
   -2.6955    2.4494    0.0000 C   0  0  0  0  0  0
   -1.9455    2.4494    0.0000 C   0  0  0  0  0  0
   -3.3575    3.7234    0.0000 O   0  0  0  0  0  0
   -2.6955    4.2194    0.0000 C   0  0  0  0  0  0
   -0.4665    3.1594    0.0000 C   0  0  0  0  0  0
    0.1834    2.7794    0.0000 C   0  0  0  0  0  0
    0.8324    3.1574    0.0000 C   0  0  0  0  0  0
    0.8334    3.9094    0.0000 C   0  0  0  0  0  0
    0.1834    4.2794    0.0000 C   0  0  0  0  0  0
   -0.4665    3.9094    0.0000 C   0  0  0  0  0  0
    1.4834    2.7794    0.0000 C   0  0  0  0  0  0
    2.1235    3.1594    0.0000 C   0  0  0  0  0  0
    2.1235    3.9094    0.0000 C   0  0  0  0  0  0
    1.4834    4.2794    0.0000 C   0  0  0  0  0  0
    2.7735    2.7894    0.0000 C   0  0  0  0  0  0
    3.4135    3.1594    0.0000 C   0  0  0  0  0  0
    3.4135    3.9094    0.0000 C   0  0  0  0  0  0
    2.7735    4.2794    0.0000 C   0  0  0  0  0  0
    2.7735    2.0194    0.0000 O   0  0  0  0  0  0
    1.4834    2.0194    0.0000 O   0  0  0  0  0  0
    0.1834    2.0194    0.0000 O   0  0  0  0  0  0
    4.1235    4.3194    0.0000 C   0  0  0  0  0  0
    4.8135    3.9194    0.0000 C   0  0  0  0  0  0
    5.5035    4.3194    0.0000 C   0  0  0  0  0  0
    6.1935    3.9194    0.0000 C   0  0  0  0  0  0
    4.8135    3.1694    0.0000 O   0  0  0  0  0  0
    6.8835    4.3194    0.0000 C   0  0  0  0  0  0
    6.1935    3.1694    0.0000 O   0  0  0  0  0  0
    5.5035    5.0694    0.0000 O   0  0  0  0  0  0
    4.1235    5.0694    0.0000 O   0  0  0  0  0  0
    4.7730    5.4444    0.0000 C   0  0  0  0  0  0
    1.2234   -0.8205    0.0000 O   0  0  0  0  0  0
    0.4804   -0.8255    0.0000 C   0  0  0  0  0  0
   -0.1095   -1.4455    0.0000 C   0  0  0  0  0  0
    0.4804   -2.1155    0.0000 C   0  0  0  0  0  0
    1.2204   -2.1155    0.0000 C   0  0  0  0  0  0
    1.8104   -1.4155    0.0000 C   0  0  0  0  0  0
    0.4804   -1.4055    0.0000 O   0  0  0  0  0  0
    0.4804   -0.2255    0.0000 C   0  0  0  0  0  0
    2.2304    0.2844    0.0000 O   0  0  0  0  0  0
    3.6035    0.2194    0.0000 C   0  0  0  0  0  0
    3.0404    0.8444    0.0000 O   0  0  0  0  0  0
    2.2904    0.8444    0.0000 C   0  0  0  0  0  0
    1.7104    0.2444    0.0000 C   0  0  0  0  0  0
    2.2904   -0.4455    0.0000 C   0  0  0  0  0  0
    3.0404   -0.4455    0.0000 C   0  0  0  0  0  0
    2.2904    1.3444    0.0000 C   0  0  0  0  0  0
    4.1235    1.6894    0.0000 O   0  0  0  0  0  0
   -1.1065   -2.9365    0.0000 O   0  0  0  0  0  0
   -1.8495   -2.9355    0.0000 C   0  0  0  0  0  0
   -2.5195   -3.5355    0.0000 C   0  0  0  0  0  0
   -1.8495   -4.2354    0.0000 C   0  0  0  0  0  0
   -1.1095   -4.2354    0.0000 C   0  0  0  0  0  0
   -0.5195   -3.5855    0.0000 C   0  0  0  0  0  0
   -1.8495   -2.3355    0.0000 C   0  0  0  0  0  0
   -1.8495   -3.5055    0.0000 C   0  0  0  0  0  0
   -1.8495   -4.7854    0.0000 O   0  0  0  0  0  0
   -1.5765    4.3794    0.0000 O   0  0  0  0  0  0
   -1.1165    2.7794    0.0000 C   0  0  0  0  0  0
   -0.0795   -2.0555    0.0000 O   0  0  0  0  0  0
    1.6284   -0.3855    0.0000 O   0  0  0  0  0  0
   -2.4835   -4.0854    0.0000 O   0  0  0  0  0  0
   -5.0335    0.9194    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 76  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 71  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 18 72  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 71  1  0  0  0  0
 24 25  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 73  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 53  1  0  0  0  0
 51 67  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 54 61  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 74  1  0  0  0  0
 58 59  1  0  0  0  0
 62 63  1  0  0  0  0
 62 67  1  0  0  0  0
 63 64  1  0  0  0  0
 63 68  1  0  0  0  0
 64 65  1  0  0  0  0
 64 75  1  0  0  0  0
 65 66  1  0  0  0  0
 65 69  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  4  17 SUP  18 SUP  19 SUP  20 SUP
M  SAL   1  1  76
M  SBL   1  1   6
M  SMT   1 HO
M  SBV   1   6    0.0080    0.6600
M  SAL   2  1   8
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.0000   -0.5899
M  SAL   3  1   7
M  SBL   3  1   8
M  SMT   3 OH
M  SBV   3   8    0.0000   -0.6300
M  SAL   4  1  17
M  SBL   4  1  17
M  SMT   4 Me
M  SBV   4  17    0.0000   -0.4699
M  SAL   5  1  16
M  SBL   5  1  19
M  SMT   5 HO
M  SBV   5  19    0.2819   -0.6239
M  SAL   6  1  34
M  SBL   6  1  25
M  SMT   6 OH
M  SBV   6  25    0.0000    0.7599
M  SAL   7  1  33
M  SBL   7  1  33
M  SMT   7 OH
M  SBV   7  33    0.0000    0.7599
M  SAL   8  1  40
M  SBL   8  1  50
M  SMT   8 Me
M  SBV   8  50   -0.6899   -0.3999
M  SAL   9  2  43  44
M  SBL   9  1  45
M  SMT   9 OMe
M  SBV   9  45    0.0000   -0.7500
M  SAL  10  1  42
M  SBL  10  1  49
M  SMT  10 OH
M  SBV  10  49    0.0000   -0.7500
M  SAL  11  1  41
M  SBL  11  1  51
M  SMT  11 OH
M  SBV  11  51    0.0000    0.7500
M  SAL  12  1  73
M  SBL  12  1  58
M  SMT  12 HO
M  SBV  12  58   -0.0299    0.6100
M  SAL  13  1  52
M  SBL  13  1  56
M  SMT  13 Me
M  SBV  13  56    0.0000   -0.5999
M  SAL  14  1  60
M  SBL  14  1  70
M  SMT  14 Me
M  SBV  14  70    0.0000   -0.5000
M  SAL  15  1  74
M  SBL  15  1  72
M  SMT  15 HO
M  SBV  15  72    0.0820    0.6299
M  SAL  16  1  75
M  SBL  16  1  79
M  SMT  16 HO
M  SBV  16  79   -0.0359    0.5499
M  SAL  17  1  68
M  SBL  17  1  77
M  SMT  17 Me
M  SBV  17  77    0.0000   -0.5999
M  SAL  18  1  69
M  SBL  18  1  81
M  SMT  18 Me
M  SBV  18  81    0.0000   -0.7299
M  SAL  19  1  70
M  SBL  19  1  82
M  SMT  19 OH
M  SBV  19  82    0.0000    0.5500
M  SAL  20  1  72
M  SBL  20  1  23
M  SMT  20 Me
M  SBV  20  23    0.6499    0.3799
M  END
>  <NSC>
24559

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24817
  Kekule  10110113552D

 31 35  0  0  0  0             18 V2000
   -2.8424    0.7719    0.0000 O   0  0  0  0  0  0
   -2.1924    1.9049    0.0000 O   0  0  0  0  0  0
    0.9604    2.1949    0.0000 H   0  0  0  0  0  0
    0.9604    0.0049    0.0000 H   0  0  0  0  0  0
    2.2174    1.4850    0.0000 O   0  0  0  0  0  0
    2.7725    0.1949    0.0000 O   0  0  0  0  0  0
   -0.9424    1.8750    0.0000 C   0  0  0  0  0  0
   -1.5794    1.5069    0.0000 C   0  0  0  0  0  0
   -0.3054    1.5069    0.0000 C   0  0  0  0  0  0
    1.5874    1.8750    0.0000 C   0  0  0  0  0  0
    0.9604    1.4850    0.0000 C   0  0  0  0  0  0
    0.3245    1.8530    0.0000 C   0  0  0  0  0  0
    0.9604    0.7500    0.0000 C   0  0  0  0  0  0
   -0.3054    0.7719    0.0000 C   0  0  0  0  0  0
   -1.5794    0.7719    0.0000 C   0  0  0  0  0  0
    0.3245    0.3819    0.0000 C   0  0  0  0  0  0
    2.2174    0.7500    0.0000 C   0  0  0  0  0  0
   -0.9424    0.4050    0.0000 C   0  0  0  0  0  0
   -2.8424    1.5049    0.0000 C   0  0  0  0  0  0
    0.3245   -0.3349    0.0000 C   0  0  0  0  0  0
    0.9604   -0.7030    0.0000 C   0  0  0  0  0  0
   -0.3125   -0.7030    0.0000 C   0  0  0  0  0  0
    0.9604   -1.4379    0.0000 C   0  0  0  0  0  0
   -0.3125   -1.4379    0.0000 C   0  0  0  0  0  0
    0.3245   -1.8049    0.0000 C   0  0  0  0  0  0
   -0.9304   -1.7949    0.0000 O   0  0  0  0  0  0
   -1.5714   -1.4251    0.0000 C   0  0  0  0  0  0
   -0.9424    2.5650    0.0000 O   0  0  0  0  0  0
    0.3245   -2.6050    0.0000 O   0  0  0  0  0  0
    1.6215   -1.8190    0.0000 O   0  0  0  0  0  0
    2.2620   -1.4485    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
 11  3  1  6  0  0  0
 13  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  26  27
M  SBL   1  1  32
M  SMT   1 MeO
M  SBV   1  32    0.6179    0.3570
M  SAL   2  1  28
M  SBL   2  1  12
M  SMT   2 HO
M  SBV   2  12    0.0000   -0.6899
M  SAL   3  1  29
M  SBL   3  1  33
M  SMT   3 OH
M  SBV   3  33    0.0000    0.7999
M  SAL   4  2  30  31
M  SBL   4  1  30
M  SMT   4 OMe
M  SBV   4  30   -0.6610    0.3810
M  END
>  <NSC>
24817

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24818
  Kekule  10110113552D

 32 36  0  0  0  0             18 V2000
   -2.7400    0.9349    0.0000 O   0  0  0  0  0  0
   -2.0899    2.0899    0.0000 O   0  0  0  0  0  0
    1.0570    0.1899    0.0000 H   0  0  0  0  0  0
    1.0570    2.3799    0.0000 H   0  0  0  0  0  0
    2.2999    1.6699    0.0000 O   0  0  0  0  0  0
    2.6699    0.3159    0.0000 O   0  0  0  0  0  0
    0.4199    2.0599    0.0000 C   0  0  0  0  0  0
    1.0570    1.6919    0.0000 C   0  0  0  0  0  0
    1.6899    2.0599    0.0000 C   0  0  0  0  0  0
   -0.2169    1.6919    0.0000 C   0  0  0  0  0  0
   -0.8469    2.0379    0.0000 C   0  0  0  0  0  0
   -1.4829    1.6699    0.0000 C   0  0  0  0  0  0
    1.0570    0.9569    0.0000 C   0  0  0  0  0  0
   -0.2169    0.9569    0.0000 C   0  0  0  0  0  0
   -1.4829    0.9349    0.0000 C   0  0  0  0  0  0
    0.4199    0.5899    0.0000 C   0  0  0  0  0  0
    2.2999    0.9569    0.0000 C   0  0  0  0  0  0
   -0.8469    0.5669    0.0000 C   0  0  0  0  0  0
   -2.7400    1.6899    0.0000 C   0  0  0  0  0  0
    0.4199   -0.1500    0.0000 C   0  0  0  0  0  0
   -0.2169   -0.5180    0.0000 C   0  0  0  0  0  0
    1.0570   -0.5180    0.0000 C   0  0  0  0  0  0
    1.0570   -1.2530    0.0000 C   0  0  0  0  0  0
   -0.2169   -1.2530    0.0000 C   0  0  0  0  0  0
    0.4199   -1.6200    0.0000 C   0  0  0  0  0  0
   -0.8349   -1.6100    0.0000 O   0  0  0  0  0  0
   -1.4759   -1.2401    0.0000 C   0  0  0  0  0  0
    0.4199    2.7499    0.0000 O   0  0  0  0  0  0
    0.4199   -2.4200    0.0000 O   0  0  0  0  0  0
    1.0608   -2.7899    0.0000 C   0  0  0  0  0  0
    1.7179   -1.6340    0.0000 O   0  0  0  0  0  0
    2.3585   -1.2635    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  6  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  26  27
M  SBL   1  1  32
M  SMT   1 MeO
M  SBV   1  32    0.6180    0.3570
M  SAL   2  1  28
M  SBL   2  1  12
M  SMT   2 OH
M  SBV   2  12    0.0000   -0.6899
M  SAL   3  2  29  30
M  SBL   3  1  33
M  SMT   3 OMe
M  SBV   3  33    0.0000    0.7999
M  SAL   4  2  31  32
M  SBL   4  1  30
M  SMT   4 OMe
M  SBV   4  30   -0.6609    0.3810
M  END
>  <NSC>
24818

>  <STRCTYPE>
K

>  <STRC>

$$$$$
24819
  Kekule  10110113552D

 32 36  0  0  0  0             18 V2000
   -2.7405    0.9569    0.0000 O   0  0  0  0  0  0
   -2.0905    2.0899    0.0000 O   0  0  0  0  0  0
    1.0624    2.3799    0.0000 H   0  0  0  0  0  0
    1.0624    0.1899    0.0000 H   0  0  0  0  0  0
    2.2994    1.6699    0.0000 O   0  0  0  0  0  0
    2.6705    0.2929    0.0000 O   0  0  0  0  0  0
   -0.8405    2.0599    0.0000 C   0  0  0  0  0  0
   -0.2035    1.6919    0.0000 C   0  0  0  0  0  0
    1.6894    2.0599    0.0000 C   0  0  0  0  0  0
    1.0624    1.6699    0.0000 C   0  0  0  0  0  0
    0.4264    2.0379    0.0000 C   0  0  0  0  0  0
   -1.4774    1.6919    0.0000 C   0  0  0  0  0  0
    1.0624    0.9349    0.0000 C   0  0  0  0  0  0
   -0.2035    0.9569    0.0000 C   0  0  0  0  0  0
   -1.4774    0.9569    0.0000 C   0  0  0  0  0  0
    2.2994    0.9349    0.0000 C   0  0  0  0  0  0
    0.4264    0.5669    0.0000 C   0  0  0  0  0  0
   -0.8405    0.5899    0.0000 C   0  0  0  0  0  0
   -2.7405    1.6899    0.0000 C   0  0  0  0  0  0
    0.4264   -0.1500    0.0000 C   0  0  0  0  0  0
   -0.2105   -0.5180    0.0000 C   0  0  0  0  0  0
    1.0624   -0.5180    0.0000 C   0  0  0  0  0  0
    1.0624   -1.2530    0.0000 C   0  0  0  0  0  0
   -0.2105   -1.2530    0.0000 C   0  0  0  0  0  0
    0.4264   -1.6200    0.0000 C   0  0  0  0  0  0
   -0.8285   -1.6100    0.0000 O   0  0  0  0  0  0
   -1.4694   -1.2401    0.0000 C   0  0  0  0  0  0
   -0.8405    2.7499    0.0000 O   0  0  0  0  0  0
    0.4264   -2.4200    0.0000 O   0  0  0  0  0  0
    1.0673   -2.7899    0.0000 C   0  0  0  0  0  0
    1.7235   -1.6340    0.0000 O   0  0  0  0  0  0
    2.3640   -1.2635    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  1  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  1  6  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  26  27
M  SBL   1  1  32
M  SMT   1 MeO
M  SBV   1  32    0.6179    0.3570
M  SAL   2  1  28
M  SBL   2  1  12
M  SMT   2 OH
M  SBV   2  12    0.0000   -0.6899
M  SAL   3  2  29  30
M  SBL   3  1  33
M  SMT   3 OMe
M  SBV   3  33    0.0000    0.7999
M  SAL   4  2  31  32
M  SBL   4  1  30
M  SMT   4 OMe
M  SBV   4  30   -0.6610    0.3810
M  END
>  <NSC>
24819

>  <STRCTYPE>
K

>  <STRC>

$$$$$
25149
  Kekule  10110113552D

 24 26  0  0  0  0             18 V2000
   -0.7379   -1.0665    0.0000 H   0  0  0  0  0  0
   -0.1019    0.0634    0.0000 H   0  0  0  0  0  0
    0.5340    1.9354    0.0000 C   0  0  0  0  0  0
    1.1710    1.5684    0.0000 C   0  0  0  0  0  0
   -0.1019    1.5684    0.0000 C   0  0  0  0  0  0
    1.1710    0.8334    0.0000 C   0  0  0  0  0  0
   -0.1019    0.8334    0.0000 C   0  0  0  0  0  0
    0.5340    0.4664    0.0000 C   0  0  0  0  0  0
   -0.7379    0.4664    0.0000 C   0  0  0  0  0  0
   -1.3749    0.8334    0.0000 C   0  0  0  0  0  0
   -2.0109    0.4664    0.0000 C   0  0  0  0  0  0
    0.5340   -0.2685    0.0000 C   0  0  0  0  0  0
   -0.7379   -0.2685    0.0000 C   0  0  0  0  0  0
   -2.0109   -0.2685    0.0000 C   0  0  0  0  0  0
   -0.1019   -0.6355    0.0000 C   0  0  0  0  0  0
   -1.3749   -0.6355    0.0000 C   0  0  0  0  0  0
   -1.7369   -1.2625    0.0000 C   0  0  0  0  0  0
   -2.4769   -1.2625    0.0000 O   0  0  0  0  0  0
   -1.3669   -1.9034    0.0000 O   0  0  0  0  0  0
   -0.8919   -1.4725    0.0000 C   0  0  0  0  0  0
   -0.7379    1.1534    0.0000 C   0  0  0  0  0  0
    1.7910    1.9264    0.0000 C   0  0  0  0  0  0
    2.4319    1.5564    0.0000 C   0  0  0  0  0  0
    1.7910    2.6664    0.0000 C   0  0  0  0  0  0
 13  1  1  6  0  0  0
  7  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 20  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  17  18  19
M  SBL   1  1  21
M  SMT   1 HO2C
M  SBV   1  21    0.3619    0.6270
M  SAL   2  1  20
M  SBL   2  1  22
M  SMT   2 Me
M  SBV   2  22   -0.4830    0.8370
M  SAL   3  1  21
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000   -0.6870
M  SAL   4  3  22  23  24
M  SBL   4  1   6
M  SMT   4 Pr~i
M  SBV   4   6   -0.6199   -0.3580
M  END
>  <NSC>
25149

>  <STRCTYPE>
K

>  <STRC>

$$$$$
26040
  Kekule  10110113552D

 24 26  0  0  0  0             17 V2000
   -3.7605    0.0760    0.0000 N   0  0  0  0  0  0
    5.6535   -0.3680    0.0000 Cl  0  0  0  0  0  0
    4.2464    1.1809    0.0000 C   0  0  0  0  0  0
    3.6085    0.8130    0.0000 C   0  0  0  0  0  0
    4.8845    0.8130    0.0000 C   0  0  0  0  0  0
    4.8845    0.0760    0.0000 C   0  0  0  0  0  0
    3.6085    0.0760    0.0000 C   0  0  0  0  0  0
    4.2464   -0.2919    0.0000 C   0  0  0  0  0  0
    0.4375    1.1809    0.0000 C   0  0  0  0  0  0
    1.0754    0.8130    0.0000 C   0  0  0  0  0  0
   -0.2005    0.8130    0.0000 C   0  0  0  0  0  0
    1.0754    0.0760    0.0000 C   0  0  0  0  0  0
   -0.2005    0.0760    0.0000 C   0  0  0  0  0  0
    0.4375   -0.2919    0.0000 C   0  0  0  0  0  0
   -4.3985    0.4440    0.0000 C   0  0  0  0  0  0
   -5.0365    0.0760    0.0000 C   0  0  0  0  0  0
   -5.0365   -0.6599    0.0000 C   0  0  0  0  0  0
   -4.3985   -1.0290    0.0000 C   0  0  0  0  0  0
   -3.7605   -0.6599    0.0000 C   0  0  0  0  0  0
   -2.7305    0.0760    0.0000 C   0  0  0  0  0  0
   -2.3605    0.7168    0.0000 C   0  0  0  0  0  0
   -2.5329    1.4364    0.0000 O   0  0  0  0  0  0
    1.8274    0.8130    0.0000 C   0  0  0  0  0  0
    2.6275    0.8130    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  3  20  21  22
M  SBL   1  2   3  19
M  SMT   1 CH2CH(OH)
M  SBV   1   3   -1.0299    0.0000
M  SBV   1  19    2.1600   -0.6408
M  SAL   2  1  23
M  SBL   2  2  15  26
M  SMT   2 CH
M  SBV   2  15   -0.7520    0.0000
M  SBV   2  26    0.7999    0.0000
M  SAL   3  1  24
M  SBL   3  2   8  26
M  SMT   3 CH
M  SBV   3   8    0.9810    0.0000
M  SBV   3  26   -0.7999    0.0000
M  END
>  <NSC>
26040

>  <STRCTYPE>
K

>  <STRC>

$$$$$
26045
  Kekule  10110113552D

 14 15  0  0  0  0              1 V2000
   -2.0154   -1.1080    0.0000 Cl  0  0  0  0  0  0
   -0.5114    1.1229    0.0000 Cl  0  0  0  0  0  0
    0.7585    0.4929    0.0000 N   0  0  0  0  0  0
    0.7585    0.7839    0.0000 H   0  0  0  0  0  0
    1.9445   -1.1630    0.0000 O   0  0  0  0  0  0
    2.0214    0.4939    0.0000 O   0  0  0  0  0  0
   -0.5114    0.4929    0.0000 C   0  0  0  0  0  0
   -1.1474    0.1269    0.0000 C   0  0  0  0  0  0
    0.1235    0.1269    0.0000 C   0  0  0  0  0  0
    0.1235   -0.6070    0.0000 C   0  0  0  0  0  0
   -1.1474   -0.6070    0.0000 C   0  0  0  0  0  0
   -0.5114   -0.9740    0.0000 C   0  0  0  0  0  0
    1.3884   -0.6070    0.0000 C   0  0  0  0  0  0
    1.3884    0.1289    0.0000 C   0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <NSC>
26045

>  <STRCTYPE>
K

>  <STRC>

$$$$$
26273
  Kekule  10110113552D

 26 29  0  0  0  0             18 V2000
   -1.6148    1.8519    0.0000 N   0  0  0  0  0  0
   -0.9848    0.7619    0.0000 N   0  0  0  0  0  0
    0.2551    2.2049    0.0000 N   0  0  0  0  0  0
    0.3281   -1.0760    0.0000 O   0  0  0  0  0  0
    0.9161    1.1250    0.0000 N   0  0  0  0  0  0
   -0.9848    2.2149    0.0000 C   0  0  0  0  0  0
   -0.3548    1.8519    0.0000 C   0  0  0  0  0  0
   -0.3548    1.1250    0.0000 C   0  0  0  0  0  0
    0.9161    1.8229    0.0000 C   0  0  0  0  0  0
   -1.6148    1.1250    0.0000 C   0  0  0  0  0  0
    0.9161   -1.5040    0.0000 C   0  0  0  0  0  0
    0.6911   -2.1949    0.0000 C   0  0  0  0  0  0
   -0.0358   -2.1949    0.0000 C   0  0  0  0  0  0
   -0.2598   -1.5040    0.0000 C   0  0  0  0  0  0
   -0.9848    2.9619    0.0000 S   0  0  0  0  0  0
   -0.3526    3.3269    0.0000 C   0  0  0  0  0  0
    0.2795    2.9619    0.0000 C   0  0  0  0  0  0
    0.9116    3.3269    0.0000 C   0  0  0  0  0  0
    1.5438    2.9619    0.0000 C   0  0  0  0  0  0
    1.5438    2.2319    0.0000 C   0  0  0  0  0  0
    0.9117    1.8670    0.0000 C   0  0  0  0  0  0
    0.2795    2.2320    0.0000 C   0  0  0  0  0  0
   -1.5876   -0.1874    0.0000 O   0  0  0  0  0  0
   -0.8598   -0.2449    0.0000 C   0  0  0  0  0  0
   -0.0358   -2.9649    0.0000 O   0  0  0  0  0  0
    0.6911   -2.9649    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8  15  16  17  18  19  20  21  22
M  SBL   1  1  13
M  SMT   1 SCH2Ph
M  SBV   1  13    0.0000   -0.7469
M  SAL   2  2  23  24
M  SBL   2  1  20
M  SMT   2 HOCH2
M  SBV   2  20    0.5999   -1.2590
M  SAL   3  1  25
M  SBL   3  1  19
M  SMT   3 HO
M  SBV   3  19    0.0000    0.7699
M  SAL   4  1  26
M  SBL   4  1  17
M  SMT   4 OH
M  SBV   4  17    0.0000    0.7699
M  END
>  <NSC>
26273

>  <STRCTYPE>
K

>  <STRC>

$$$$$
28002
  Kekule  10110113552D

 20 22  0  0  0  0             14 V2000
   -1.5985   -2.3150    0.0000 Cl  0  5  0  0  0  0
    1.4914    2.4849    0.0000 C   0  0  0  0  0  0
    0.8545    2.1169    0.0000 C   0  0  0  0  0  0
    2.1284    2.1169    0.0000 C   0  0  0  0  0  0
    2.1284    1.3819    0.0000 C   0  0  0  0  0  0
    0.8545    1.3819    0.0000 C   0  0  0  0  0  0
    1.4914    1.0139    0.0000 C   0  0  0  0  0  0
    0.2545    0.9869    0.0000 C   0  0  0  0  0  0
   -0.3824    1.3550    0.0000 C   0  0  0  0  0  0
    1.5285    0.2519    0.0000 C   0  0  0  0  0  0
    0.2545    0.2519    0.0000 C   0  0  0  0  0  0
    0.8914   -0.1160    0.0000 C   0  0  0  0  0  0
   -0.3824   -0.1160    0.0000 C   0  0  0  0  0  0
   -1.0195    0.2519    0.0000 C   0  0  0  0  0  0
   -1.6565   -0.1160    0.0000 C   0  0  0  0  0  0
   -2.2934    0.2519    0.0000 C   0  0  0  0  0  0
   -1.6565    1.3550    0.0000 C   0  0  0  0  0  0
   -2.2934    0.9869    0.0000 C   0  0  0  0  0  0
   -1.0195    0.9869    0.0000 N   0  3  0  0  0  0
   -0.3824   -0.8349    0.0000 C   0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1  19   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  3  11  18  22
M  SMT   1 N+
M  SBV   1  11    0.6370    0.3680
M  SBV   1  18    0.0000   -0.7349
M  SBV   1  22   -0.6369    0.3680
M  SAL   2  1  20
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16    0.0000    0.7189
M  END
>  <NSC>
28002

>  <STRCTYPE>
K

>  <STRC>

$$$$$
29603
  Kekule  10110113552D

 18 19  0  0  0  0             13 V2000
   -1.8595    1.0859    0.0000 N   0  0  0  0  0  0
   -1.2224   -0.0180    0.0000 N   0  0  0  0  0  0
    0.0145    1.4319    0.0000 N   0  0  0  0  0  0
    0.6714    0.3499    0.0000 N   0  0  0  0  0  0
   -1.2224    1.4539    0.0000 C   0  0  0  0  0  0
   -0.5845    1.0859    0.0000 C   0  0  0  0  0  0
   -0.5845    0.3499    0.0000 C   0  0  0  0  0  0
    0.6714    1.0529    0.0000 C   0  0  0  0  0  0
   -1.8595    0.3499    0.0000 C   0  0  0  0  0  0
    2.3114    0.7179    0.0000 C   0  0  0  0  0  0
    2.9484    0.3499    0.0000 C   0  0  0  0  0  0
    1.6744    0.3499    0.0000 C   0  0  0  0  0  0
    2.9484   -0.3860    0.0000 C   0  0  0  0  0  0
    1.6744   -0.3860    0.0000 C   0  0  0  0  0  0
    2.3114   -0.7539    0.0000 C   0  0  0  0  0  0
   -2.4774   -0.0060    0.0000 N   0  0  0  0  0  0
   -2.4684   -2.1299    0.0000 Cl  0  5  0  0  0  0
   -1.2224    2.1459    0.0000 N   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  17  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.6179    0.3560
M  SAL   2  1  17
M  SMT   2 HCl
M  SAL   3  1  18
M  SBL   3  1  11
M  SMT   3 H2N
M  SBV   3  11    0.0000   -0.6919
M  END
>  <NSC>
29603

>  <STRCTYPE>
K

>  <STRC>

$$$$$
30916
  Kekule  10110113552D

 28 30  0  0  0  0             12 V2000
    0.1904    1.1270    0.0000 O   0  0  0  0  0  0
    0.1904   -0.3469    0.0000 O   0  0  0  0  0  0
    5.2914    1.1270    0.0000 C   0  0  0  0  0  0
    4.6525    0.7580    0.0000 C   0  0  0  0  0  0
    5.9295    0.7580    0.0000 C   0  0  0  0  0  0
    5.9295    0.0210    0.0000 C   0  0  0  0  0  0
    4.6525    0.0210    0.0000 C   0  0  0  0  0  0
    5.2914   -0.3469    0.0000 C   0  0  0  0  0  0
    0.8295    0.7580    0.0000 C   0  0  0  0  0  0
    0.8295    0.0210    0.0000 C   0  0  0  0  0  0
   -0.4474    0.7580    0.0000 C   0  0  0  0  0  0
   -0.4474    0.0210    0.0000 C   0  0  0  0  0  0
   -4.5875    0.3900    0.0000 C   0  0  0  0  0  0
   -5.2265    0.0210    0.0000 C   0  0  0  0  0  0
   -3.9495    0.0210    0.0000 C   0  0  0  0  0  0
   -3.9495   -0.7159    0.0000 C   0  0  0  0  0  0
   -5.2265   -0.7159    0.0000 C   0  0  0  0  0  0
   -4.5875   -1.0839    0.0000 C   0  0  0  0  0  0
   -3.1875    0.0210    0.0000 C   0  0  0  0  0  0
   -2.8175    0.6618    0.0000 O   0  0  0  0  0  0
   -2.8175   -0.6198    0.0000 O   0  0  0  0  0  0
   -2.0775   -0.6198    0.0000 Hg  0  0  0  0  0  0
   -1.7075    0.0209    0.0000 C   0  0  0  0  0  0
    1.5615    0.7580    0.0000 C   0  0  0  0  0  0
    1.9314    1.3988    0.0000 Hg  0  0  0  0  0  0
    2.6714    1.3988    0.0000 O   0  0  0  0  0  0
    3.0414    0.7580    0.0000 C   0  0  0  0  0  0
    2.6714    0.1171    0.0000 O   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  5  19  20  21  22  23
M  SBL   1  2  20  15
M  SMT   1 C(O)OHgCH2
M  SBV   1  20   -0.7620    0.0000
M  SBV   1  15    1.2600    0.0000
M  SAL   2  5  24  25  26  27  28
M  SBL   2  2  13   8
M  SMT   2 CH2HgOC(O)
M  SBV   2  13   -0.7320    0.0000
M  SBV   2   8    1.6110   -0.0000
M  END
>  <NSC>
30916

>  <STRCTYPE>
K

>  <STRC>

$$$$$
31702
  Kekule  10110113552D

 22 25  0  0  0  0              6 V2000
    0.2500   -0.2299    0.0000 N   0  0  0  0  0  0
    0.1999   -1.6999    0.0000 N   0  0  0  0  0  0
    2.7599   -0.2500    0.0000 O   0  0  0  0  0  0
    0.2299    1.9099    0.0000 C   0  0  0  0  0  0
   -0.4099    1.5399    0.0000 C   0  0  0  0  0  0
    0.8599    1.5399    0.0000 C   0  0  0  0  0  0
    0.8599    0.7999    0.0000 C   0  0  0  0  0  0
   -0.4099    0.7999    0.0000 C   0  0  0  0  0  0
    0.2500    0.4299    0.0000 C   0  0  0  0  0  0
    1.4900   -0.2500    0.0000 C   0  0  0  0  0  0
    2.1499   -0.6499    0.0000 C   0  0  0  0  0  0
    0.8899   -0.6499    0.0000 C   0  0  0  0  0  0
    2.1299   -1.3600    0.0000 C   0  0  0  0  0  0
    0.8899   -1.3600    0.0000 C   0  0  0  0  0  0
    1.4900   -1.7300    0.0000 C   0  0  0  0  0  0
   -1.0399   -0.2500    0.0000 C   0  0  0  0  0  0
   -1.6499   -0.6499    0.0000 C   0  0  0  0  0  0
   -0.3799   -0.6499    0.0000 C   0  0  0  0  0  0
   -0.3799   -1.3600    0.0000 C   0  0  0  0  0  0
   -1.6699   -1.3600    0.0000 C   0  0  0  0  0  0
   -1.0399   -1.7300    0.0000 C   0  0  0  0  0  0
   -2.2500   -0.2800    0.0000 N   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  22
M  SBL   1  1  22
M  SMT   1 H2N
M  SBV   1  22    0.5999   -0.3700
M  END
>  <NSC>
31702

>  <STRCTYPE>
K

>  <STRC>

$$$$$
32065
  Kekule  10110113552D

  5  4  0  0  0  0              4 V2000
   -0.7749    0.4130    0.0000 N   0  0  0  0  0  0
   -1.2749    1.2790    0.0000 O   0  0  0  0  0  0
    0.2250    0.4130    0.0000 C   0  0  0  0  0  0
    0.7249    1.2790    0.0000 O   0  0  0  0  0  0
    0.7249   -0.4530    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  5   1   2   3   4   5
M  SMT   1 HONHCO(NH2)
M  END
>  <NSC>
32065

>  <STRCTYPE>
K

>  <STRC>

$$$$$
32944
  Kekule  10110113552D

 36 39  0  0  0  0             35 V2000
   -1.6959    0.9560    0.0000 H   0  0  0  0  0  0
   -0.4449    1.6780    0.0000 N   0  0  0  0  0  0
   -1.0789    2.7750    0.0000 C   0  0  0  0  0  0
   -1.7119    2.4100    0.0000 C   0  0  0  0  0  0
   -0.4449    2.4100    0.0000 C   0  0  0  0  0  0
   -2.3459    2.7750    0.0000 C   0  0  0  0  0  0
   -2.9799    2.4100    0.0000 C   0  0  0  0  0  0
   -1.7119    1.6780    0.0000 C   0  0  0  0  0  0
   -2.9799    1.6780    0.0000 C   0  0  0  0  0  0
   -2.3459    1.3120    0.0000 C   0  0  0  0  0  0
   -1.0789    1.3120    0.0000 C   0  0  0  0  0  0
   -1.0789    0.5799    0.0000 C   0  0  0  0  0  0
   -0.4449    0.2139    0.0000 C   0  0  0  0  0  0
    0.1890    1.3120    0.0000 C   0  0  0  0  0  0
    0.1890    0.5799    0.0000 C   0  0  0  0  0  0
    0.8210   -1.3240    0.0000 C   0  0  0  0  0  0
    1.4550   -1.6890    0.0000 C   0  0  0  0  0  0
    2.0880   -1.3240    0.0000 C   0  0  0  0  0  0
    2.7220   -1.6890    0.0000 C   0  0  0  0  0  0
    2.7220   -2.4209    0.0000 C   0  0  0  0  0  0
    1.4550   -2.4209    0.0000 C   0  0  0  0  0  0
    2.0880   -2.7869    0.0000 C   0  0  0  0  0  0
    0.8210   -2.7869    0.0000 C   0  0  0  0  0  0
    0.1870   -2.4209    0.0000 C   0  0  0  0  0  0
   -3.5409    2.7339    0.0000 O   0  0  0  0  0  0
   -4.1731    2.3690    0.0000 C   0  0  0  0  0  0
   -3.5939    1.3230    0.0000 O   0  0  0  0  0  0
   -4.2263    1.6876    0.0000 C   0  0  0  0  0  0
   -0.4449   -0.5929    0.0000 C   0  0  0  0  0  0
    0.1870   -1.6890    0.0000 N   0  0  0  0  0  0
    0.8530    0.1970    0.0000 C   0  0  0  0  0  0
    1.4851    0.5622    0.0000 C   0  0  0  0  0  0
    3.3470   -1.3290    0.0000 O   0  0  0  0  0  0
    3.9789   -1.6946    0.0000 C   0  0  0  0  0  0
    3.3910   -2.8070    0.0000 O   0  0  0  0  0  0
    3.7010    0.6770    0.0000 Cl  0  5  0  0  0  0
 11  1  1  6  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 16 29  1  6  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  36  -1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  2  25  26
M  SBL   1  1  11
M  SMT   1 MeO
M  SBV   1  11    0.5610   -0.3239
M  SAL   2  2  27  28
M  SBL   2  1  15
M  SMT   2 MeO
M  SBV   2  15    0.6140    0.3549
M  SAL   3  1  29
M  SBL   3  2  19  23
M  SMT   3 CH2
M  SBV   3  19    0.0000    0.8069
M  SBV   3  23    1.2660   -0.7310
M  SAL   4  1  30
M  SBL   4  2  24  35
M  SMT   4 HN
M  SBV   4  24    0.6339    0.3649
M  SBV   4  35    0.0000   -0.7319
M  SAL   5  2  31  32
M  SBL   5  1  21
M  SMT   5 Et
M  SBV   5  21   -0.6640    0.3829
M  SAL   6  2  33  34
M  SBL   6  1  29
M  SMT   6 OMe
M  SBV   6  29   -0.6250   -0.3599
M  SAL   7  1  35
M  SBL   7  1  31
M  SMT   7 OH
M  SBV   7  31   -0.6689    0.3860
M  SAL   8  1  36
M  SMT   8 2HCl
M  END
>  <NSC>
32944

>  <STRCTYPE>
K

>  <STRC>

$$$$$
32946
  Kekule  10110113552D

 14 12  0  0  0  0             28 V2000
   -3.5799    0.7699    0.0000 N   0  0  0  0  0  0
   -3.3199   -0.7599    0.0000 Cl  0  5  0  0  0  0
   -3.0599    0.7699    0.0000 C   0  0  0  0  0  0
   -2.5600    1.6360    0.0000 N   0  0  0  0  0  0
   -2.5600   -0.0960    0.0000 N   0  0  0  0  0  0
   -1.5600   -0.0960    0.0000 N   0  0  0  0  0  0
   -0.4199    0.7699    0.0000 C   0  0  0  0  0  0
    0.5020    0.3828    0.0000 C   0  0  0  0  0  0
    1.2983    0.9877    0.0000 C   0  0  0  0  0  0
    1.1699    0.7699    0.0000 N   0  0  0  0  0  0
    2.0368    0.2714    0.0000 N   0  0  0  0  0  0
    2.9020    0.7728    0.0000 C   0  0  0  0  0  0
    3.7689    0.2743    0.0000 N   0  0  0  0  0  0
    3.7999    0.7699    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  1   2  -1
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1   1
M  SBL   1  1   1
M  SMT   1 HN
M  SBV   1   1    0.5199    0.0000
M  SAL   2  1   2
M  SMT   2 2HCl
M  SAL   3  4   3   4   5   6
M  SBL   3  2   1   5
M  SMT   3 C(NH2)NHN
M  SBV   3   1   -0.5199    0.0000
M  SBV   3   5    1.1400    0.8660
M  SAL   4  3   7   8   9
M  SBL   4  2   5   8
M  SMT   4 CHCMe
M  SBV   4   5   -1.1400   -0.8660
M  SBV   4   8    0.6679    0.3871
M  SAL   5  4  10  11  12  13
M  SBL   5  2   8  12
M  SMT   5 NNHC(NH2)
M  SBV   5   8   -0.6679   -0.3871
M  SBV   5  12    0.8979   -0.0028
M  SAL   6  1  14
M  SBL   6  1  12
M  SMT   6 NH
M  SBV   6  12   -0.8979    0.0028
M  END
>  <NSC>
32946

>  <STRCTYPE>
K

>  <STRC>

$$$$$
32982
  Kekule  10110113552D

 27 28  0  0  0  0             44 V2000
    4.1949    0.2649    0.0000 C   0  0  0  0  0  0
    3.6649    0.2649    0.0000 C   0  0  0  0  0  0
   -2.2349    0.2649    0.0000 C   0  0  0  0  0  0
   -2.7349    0.2649    0.0000 C   0  0  0  0  0  0
    4.7550   -0.2549    0.0000 C   0  0  0  0  0  0
    3.1449   -0.2549    0.0000 C   0  0  0  0  0  0
   -1.6749   -0.2549    0.0000 C   0  0  0  0  0  0
   -3.2849   -0.2549    0.0000 C   0  0  0  0  0  0
    4.1749   -0.7849    0.0000 C   0  0  0  0  0  0
    3.6949   -0.7849    0.0000 C   0  0  0  0  0  0
   -2.2549   -0.7849    0.0000 C   0  0  0  0  0  0
   -2.7349   -0.7849    0.0000 C   0  0  0  0  0  0
   -3.2749    0.8050    0.0000 O   0  0  0  0  0  0
    0.1449   -0.2549    0.0000 C   0  0  0  0  0  0
    0.1449    0.2149    0.0000 O   0  0  0  0  0  0
    1.2450   -0.2549    0.0000 C   0  0  0  0  0  0
    1.2450    0.2149    0.0000 O   0  0  0  0  0  0
    4.7249    0.7949    0.0000 O   0  0  0  0  0  0
   -3.8049    0.8050    0.0000 C   0  0  0  0  0  0
   -3.8149   -0.2549    0.0000 O   0  0  0  0  0  0
   -1.1749   -0.2549    0.0000 C   0  0  0  0  0  0
   -0.3849   -0.2549    0.0000 C   0  0  0  0  0  0
    0.7249   -0.2549    0.0000 C   0  0  0  0  0  0
    1.8249   -0.2549    0.0000 C   0  0  0  0  0  0
    2.6150   -0.2549    0.0000 C   0  0  0  0  0  0
    5.2550    0.7949    0.0000 C   0  0  0  0  0  0
    5.2550   -0.2549    0.0000 O   0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  19
M  SBL   1  1  19
M  SMT   1 H3C
M  SBV   1  19    0.5299    0.0000
M  SAL   2  1  20
M  SBL   2  1  16
M  SMT   2 HO
M  SBV   2  16    0.5299    0.0000
M  SAL   3  1  21
M  SBL   3  2  14  27
M  SMT   3 CH
M  SBV   3  14   -0.5000    0.0000
M  SBV   3  27    0.7899    0.0000
M  SAL   4  1  22
M  SBL   4  2  21  27
M  SMT   4 CH
M  SBV   4  21    0.5299    0.0000
M  SBV   4  27   -0.7899    0.0000
M  SAL   5  1  23
M  SBL   5  2  22  24
M  SMT   5 CH2
M  SBV   5  22   -0.5799    0.0000
M  SBV   5  24    0.5199    0.0000
M  SAL   6  1  24
M  SBL   6  2  25  28
M  SMT   6 CH
M  SBV   6  25   -0.5799    0.0000
M  SBV   6  28    0.7899    0.0000
M  SAL   7  1  25
M  SBL   7  2  11  28
M  SMT   7 CH
M  SBV   7  11    0.5299    0.0000
M  SBV   7  28   -0.7899    0.0000
M  SAL   8  1  26
M  SBL   8  1  26
M  SMT   8 CH3
M  SBV   8  26   -0.5299    0.0000
M  SAL   9  1  27
M  SBL   9  1  10
M  SMT   9 OH
M  SBV   9  10   -0.5000    0.0000
M  END
>  <NSC>
32982

>  <STRCTYPE>
K

>  <STRC>

$$$$$
32992
  Kekule  10110113552D

 39 42  0  0  0  0             34 V2000
   -3.2615   -1.5230    0.0000 O   0  0  0  0  0  0
    0.7944    1.6879    0.0000 O   0  0  0  0  0  0
    2.4244    2.0559    0.0000 O   0  0  0  0  0  0
   -0.5755    2.0559    0.0000 C   0  0  0  0  0  0
   -1.2135    1.6879    0.0000 C   0  0  0  0  0  0
    0.0614    1.6879    0.0000 C   0  0  0  0  0  0
    0.0614    0.9509    0.0000 C   0  0  0  0  0  0
   -1.2135    0.9509    0.0000 C   0  0  0  0  0  0
   -0.5755    0.5829    0.0000 C   0  0  0  0  0  0
   -1.8505    0.5839    0.0000 C   0  0  0  0  0  0
   -2.4985    0.9579    0.0000 C   0  0  0  0  0  0
   -3.1155    0.6019    0.0000 C   0  0  0  0  0  0
   -0.5755   -0.1650    0.0000 C   0  0  0  0  0  0
   -1.8505   -0.1640    0.0000 C   0  0  0  0  0  0
   -3.1155   -0.1640    0.0000 C   0  0  0  0  0  0
   -0.8755   -0.8540    0.0000 C   0  0  0  0  0  0
   -1.6055   -0.8540    0.0000 C   0  0  0  0  0  0
   -2.1355   -0.8540    0.0000 C   0  0  0  0  0  0
   -2.8755   -0.8540    0.0000 C   0  0  0  0  0  0
    3.0624    1.6879    0.0000 C   0  0  0  0  0  0
    3.0624    0.9509    0.0000 C   0  0  0  0  0  0
    2.4244    0.5829    0.0000 C   0  0  0  0  0  0
    1.7864    0.9509    0.0000 C   0  0  0  0  0  0
    1.7864    1.6879    0.0000 C   0  0  0  0  0  0
   -3.8535   -0.3620    0.0000 O   0  0  0  0  0  0
   -4.3769    0.1610    0.0000 C   0  0  0  0  0  0
   -1.5625    2.2929    0.0000 O   0  0  0  0  0  0
   -2.3025    2.2932    0.0000 C   0  0  0  0  0  0
   -1.6055   -1.5940    0.0000 N   0  0  0  0  0  0
   -0.9646   -1.9639    0.0000 C   0  0  0  0  0  0
   -0.3238   -1.5939    0.0000 O   0  0  0  0  0  0
   -0.9646   -2.7039    0.0000 C   0  0  0  0  0  0
   -0.5755    2.6869    0.0000 O   0  0  0  0  0  0
    0.0653    3.0569    0.0000 C   0  0  0  0  0  0
    1.1034    0.5569    0.0000 O   0  0  0  0  0  0
    2.4244   -0.1840    0.0000 O   0  0  0  0  0  0
    3.7084    0.5779    0.0000 O   0  0  0  0  0  0
    3.6644    2.0359    0.0000 C   0  0  0  0  0  0
    4.3055    1.6663    0.0000 O   0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 38 39  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  2  25  26
M  SBL   1  1  24
M  SMT   1 MeO
M  SBV   1  24    0.7380    0.1979
M  SAL   2  2  27  28
M  SBL   2  1  10
M  SMT   2 MeO
M  SBV   2  10    0.3489   -0.6049
M  SAL   3  4  29  30  31  32
M  SBL   3  1  26
M  SMT   3 NHAc
M  SBV   3  26    0.0000    0.7399
M  SAL   4  2  33  34
M  SBL   4  1   8
M  SMT   4 OMe
M  SBV   4   8    0.0000   -0.6310
M  SAL   5  1  35
M  SBL   5  1  35
M  SMT   5 HO
M  SBV   5  35    0.6829    0.3939
M  SAL   6  1  36
M  SBL   6  1  33
M  SMT   6 OH
M  SBV   6  33    0.0000    0.7670
M  SAL   7  1  37
M  SBL   7  1  31
M  SMT   7 OH
M  SBV   7  31   -0.6460    0.3729
M  SAL   8  2  38  39
M  SBL   8  1  29
M  SMT   8 CH2OH
M  SBV   8  29   -0.6020   -0.3480
M  END
>  <NSC>
32992

>  <STRCTYPE>
K

>  <STRC>

$$$$$
33004
  Kekule  10110113552D

 16 18  0  0  0  0              6 V2000
    1.2999    0.7949    0.0000 C   0  0  0  0  0  0
    0.7699    0.7949    0.0000 C   0  0  0  0  0  0
   -1.8700    0.7949    0.0000 C   0  0  0  0  0  0
    1.8499    0.2649    0.0000 C   0  0  0  0  0  0
    0.2399    0.2649    0.0000 C   0  0  0  0  0  0
   -0.2599    0.2649    0.0000 C   0  0  0  0  0  0
   -1.3999    0.2649    0.0000 C   0  0  0  0  0  0
   -2.4500    0.2449    0.0000 C   0  0  0  0  0  0
    1.2699   -0.2549    0.0000 C   0  0  0  0  0  0
    0.7899   -0.2549    0.0000 C   0  0  0  0  0  0
   -1.3999   -0.2860    0.0000 C   0  0  0  0  0  0
   -2.4500   -0.2569    0.0000 C   0  0  0  0  0  0
   -1.8700   -0.7849    0.0000 C   0  0  0  0  0  0
   -0.8199    0.7949    0.0000 N   0  0  0  0  0  0
   -0.8389   -0.2860    0.0000 S   0  0  0  0  0  0
    2.3499    0.2649    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  16
M  SBL   1  1   7
M  SMT   1 OH
M  SBV   1   7   -0.5000    0.0000
M  END
>  <NSC>
33004

>  <STRCTYPE>
K

>  <STRC>

$$$$$
33006
  Kekule  10110113552D

 19 21  0  0  0  0             11 V2000
    0.8599    0.7949    0.0000 C   0  0  0  0  0  0
    0.3299    0.7949    0.0000 C   0  0  0  0  0  0
   -2.3099    0.7949    0.0000 C   0  0  0  0  0  0
    1.4099    0.2649    0.0000 C   0  0  0  0  0  0
   -0.1999    0.2649    0.0000 C   0  0  0  0  0  0
   -0.6999    0.2649    0.0000 C   0  0  0  0  0  0
   -1.8399    0.2649    0.0000 C   0  0  0  0  0  0
   -2.8899    0.2449    0.0000 C   0  0  0  0  0  0
    0.8299   -0.2549    0.0000 C   0  0  0  0  0  0
    0.3499   -0.2549    0.0000 C   0  0  0  0  0  0
   -1.8399   -0.2860    0.0000 C   0  0  0  0  0  0
   -2.8899   -0.2569    0.0000 C   0  0  0  0  0  0
   -2.3099   -0.7849    0.0000 C   0  0  0  0  0  0
   -1.2599    0.7949    0.0000 N   0  0  0  0  0  0
   -1.2789   -0.2860    0.0000 S   0  0  0  0  0  0
    2.4299    0.2649    0.0000 C   0  0  0  0  0  0
    2.4299    0.7450    0.0000 O   0  0  0  0  0  0
    1.9099    0.2649    0.0000 N   0  0  0  0  0  0
    3.0099    0.2649    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  18
M  SBL   1  2   7  20
M  SMT   1 NH
M  SBV   1   7   -0.5000    0.0000
M  SBV   1  20    0.5199    0.0000
M  SAL   2  1  19
M  SBL   2  1  21
M  SMT   2 CH3
M  SBV   2  21   -0.5799    0.0000
M  END
>  <NSC>
33006

>  <STRCTYPE>
K

>  <STRC>

$$$$$
33410
  Kekule  10110113552D

 34 37  0  0  0  0             22 V2000
   -1.7537   -0.8090    0.0000 O   0  0  0  0  0  0
    0.8852    2.7599    0.0000 C   0  0  0  0  0  0
    0.2502    2.3939    0.0000 C   0  0  0  0  0  0
    1.5202    2.3939    0.0000 C   0  0  0  0  0  0
    1.5202    1.6609    0.0000 C   0  0  0  0  0  0
    0.2502    1.6609    0.0000 C   0  0  0  0  0  0
    0.8852    1.2939    0.0000 C   0  0  0  0  0  0
   -0.3997    1.2849    0.0000 C   0  0  0  0  0  0
   -1.0417    1.6559    0.0000 C   0  0  0  0  0  0
   -1.6547    1.3019    0.0000 C   0  0  0  0  0  0
    0.8852    0.5489    0.0000 C   0  0  0  0  0  0
   -0.3997    0.5499    0.0000 C   0  0  0  0  0  0
   -1.6547    0.5499    0.0000 C   0  0  0  0  0  0
    0.5952   -0.1400    0.0000 C   0  0  0  0  0  0
   -0.6737   -0.1700    0.0000 C   0  0  0  0  0  0
   -0.1447   -0.1400    0.0000 C   0  0  0  0  0  0
   -1.3847   -0.1700    0.0000 C   0  0  0  0  0  0
   -2.3017    0.1759    0.0000 O   0  0  0  0  0  0
   -2.9428    0.5456    0.0000 C   0  0  0  0  0  0
   -0.3637    2.7479    0.0000 O   0  0  0  0  0  0
   -1.0043    2.3776    0.0000 C   0  0  0  0  0  0
   -0.1447   -0.9000    0.0000 N   0  0  0  0  0  0
    0.4960   -1.2699    0.0000 C   0  0  0  0  0  0
    1.1369   -0.8999    0.0000 O   0  0  0  0  0  0
    0.4960   -2.0099    0.0000 C   0  0  0  0  0  0
    1.1369   -2.3799    0.0000 C   0  0  0  0  0  0
    1.1369   -3.1199    0.0000 C   0  0  0  0  0  0
    0.4960   -3.4899    0.0000 C   0  0  0  0  0  0
   -0.1447   -3.1199    0.0000 C   0  0  0  0  0  0
   -0.1447   -2.3799    0.0000 C   0  0  0  0  0  0
    0.8852    3.4509    0.0000 O   0  0  0  0  0  0
    1.5260    3.8209    0.0000 C   0  0  0  0  0  0
    2.1242    2.7419    0.0000 O   0  0  0  0  0  0
    2.7647    2.3714    0.0000 C   0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  18  19
M  SBL   1  1  21
M  SMT   1 MeO
M  SBV   1  21    0.6469    0.3739
M  SAL   2  2  20  21
M  SBL   2  1   6
M  SMT   2 MeO
M  SBV   2   6    0.6139   -0.3540
M  SAL   3  9  22  23  24  25  26  27  28  29  30
M  SBL   3  1  24
M  SMT   3 NHCOPh
M  SBV   3  24    0.0000    0.7599
M  SAL   4  2  31  32
M  SBL   4  1   4
M  SMT   4 OMe
M  SBV   4   4    0.0000   -0.6909
M  SAL   5  2  33  34
M  SBL   5  1   8
M  SMT   5 OMe
M  SBV   5   8   -0.6040   -0.3480
M  END
>  <NSC>
33410

>  <STRCTYPE>
K

>  <STRC>

$$$$$
34391
  Kekule  10110113552D

 28 30  0  0  0  0             33 V2000
   -0.6554   -4.2899    0.0000 I   0  5  0  0  0  0
    0.5445    3.6409    0.0000 N   0  0  0  0  0  0
   -0.6844    3.6189    0.0000 C   0  0  0  0  0  0
   -0.0944    3.2719    0.0000 C   0  0  0  0  0  0
   -1.3224    3.2509    0.0000 C   0  0  0  0  0  0
   -0.0944    2.5349    0.0000 C   0  0  0  0  0  0
   -1.3224    2.5129    0.0000 C   0  0  0  0  0  0
   -0.6844    2.1449    0.0000 C   0  0  0  0  0  0
    0.5445    2.1660    0.0000 C   0  0  0  0  0  0
    1.1835    3.2719    0.0000 C   0  0  0  0  0  0
    1.1835    2.5349    0.0000 C   0  0  0  0  0  0
    0.5445   -0.6299    0.0000 C   0  0  0  0  0  0
   -0.0944   -0.9990    0.0000 C   0  0  0  0  0  0
    1.1835   -0.9990    0.0000 C   0  0  0  0  0  0
   -0.7324   -0.6299    0.0000 C   0  0  0  0  0  0
   -1.3714   -0.9990    0.0000 C   0  0  0  0  0  0
    1.1835   -1.7360    0.0000 C   0  0  0  0  0  0
   -0.0944   -1.7360    0.0000 C   0  0  0  0  0  0
   -1.3714   -1.7360    0.0000 C   0  0  0  0  0  0
   -0.7324   -2.1050    0.0000 C   0  0  0  0  0  0
    0.5445    1.3999    0.0000 C   0  0  0  0  0  0
    0.5445    0.7199    0.0000 C   0  0  0  0  0  0
    0.5445    0.0299    0.0000 C   0  0  0  0  0  0
    0.5445   -2.1050    0.0000 N   0  3  0  0  0  0
    0.5445   -2.8210    0.0000 C   0  0  0  0  0  0
    1.1854   -3.1909    0.0000 C   0  0  0  0  0  0
    0.5445    4.2509    0.0000 C   0  0  0  0  0  0
    1.1854    4.6209    0.0000 C   0  0  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1  24   1
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  21
M  SBL   1  2  12  26
M  SMT   1 CH
M  SBV   1  12    0.0000    0.7660
M  SBV   1  26    0.0000   -0.6800
M  SAL   2  1  22
M  SBL   2  2  26  27
M  SMT   2 CH
M  SBV   2  26    0.0000    0.6800
M  SBV   2  27    0.0000   -0.6899
M  SAL   3  1  23
M  SBL   3  2  16  27
M  SMT   3 CH
M  SBV   3  16    0.0000   -0.6599
M  SBV   3  27    0.0000    0.6899
M  SAL   4  1  24
M  SBL   4  3  22  24  28
M  SMT   4 N+
M  SBV   4  22    0.6389    0.3689
M  SBV   4  24   -0.6389    0.3689
M  SBV   4  28    0.0000   -0.7160
M  SAL   5  2  25  26
M  SBL   5  1  28
M  SMT   5 Et
M  SBV   5  28    0.0000    0.7160
M  SAL   6  2  27  28
M  SBL   6  1   3
M  SMT   6 Et
M  SBV   6   3    0.0000   -0.6100
M  END
>  <NSC>
34391

>  <STRCTYPE>
K

>  <STRC>

$$$$$
34757
  Kekule  10110113552D

 23 26  0  0  0  0             14 V2000
   -0.7049    1.5904    0.0000 O   0  0  0  0  0  0
   -0.7049   -0.5175    0.0000 N   0  0  0  0  0  0
    1.8249    0.9434    0.0000 O   0  0  0  0  0  0
    2.4449   -0.1475    0.0000 O   0  0  0  0  0  0
    0.5749    0.9604    0.0000 C   0  0  0  0  0  0
    1.2149    0.5914    0.0000 C   0  0  0  0  0  0
   -0.0649    0.5914    0.0000 C   0  0  0  0  0  0
   -0.7049    0.9594    0.0000 C   0  0  0  0  0  0
   -1.3439    0.5904    0.0000 C   0  0  0  0  0  0
   -1.9839    0.9594    0.0000 C   0  0  0  0  0  0
   -2.6239    0.5904    0.0000 C   0  0  0  0  0  0
    1.2149   -0.1475    0.0000 C   0  0  0  0  0  0
   -0.0649   -0.1475    0.0000 C   0  0  0  0  0  0
   -1.3439   -0.1485    0.0000 C   0  0  0  0  0  0
   -2.6239   -0.1485    0.0000 C   0  0  0  0  0  0
    0.5749   -0.5165    0.0000 C   0  0  0  0  0  0
   -1.9839   -0.5175    0.0000 C   0  0  0  0  0  0
    2.4449    0.5854    0.0000 C   0  0  0  0  0  0
   -0.7049   -1.2595    0.0000 C   0  0  0  0  0  0
    0.5749   -1.2605    0.0000 O   0  0  0  0  0  0
    1.2158   -1.6304    0.0000 C   0  0  0  0  0  0
    0.5749    1.5914    0.0000 O   0  0  0  0  0  0
    1.2158    1.9614    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  19
M  SBL   1  1   4
M  SMT   1 Me
M  SBV   1   4    0.0000    0.7419
M  SAL   2  2  20  21
M  SBL   2  1  24
M  SMT   2 OMe
M  SBV   2  24    0.0000    0.7439
M  SAL   3  2  22  23
M  SBL   3  1  11
M  SMT   3 OMe
M  SBV   3  11    0.0000   -0.6309
M  END
>  <NSC>
34757

>  <STRCTYPE>
K

>  <STRC>

$$$$$
34931
  Kekule  10110113552D

 57 61  0  0  0  0             39 V2000
   -4.6670    1.1559    0.0000 N   0  0  0  0  0  0
   -4.1370    1.1559    0.0000 N   0  0  0  0  0  0
    3.9689    1.1559    0.0000 N   0  0  0  0  0  0
    4.4989    1.1559    0.0000 N   0  0  0  0  0  0
    2.5689    2.2579    0.0000 C   0  0  0  0  0  0
    1.9329    1.8909    0.0000 C   0  0  0  0  0  0
    3.2049    1.8909    0.0000 C   0  0  0  0  0  0
    3.2049    1.1559    0.0000 C   0  0  0  0  0  0
    1.9329    1.1559    0.0000 C   0  0  0  0  0  0
    2.5689    0.7889    0.0000 C   0  0  0  0  0  0
   -2.5269    2.2579    0.0000 C   0  0  0  0  0  0
   -1.8910    1.8909    0.0000 C   0  0  0  0  0  0
   -3.1630    1.8909    0.0000 C   0  0  0  0  0  0
   -1.8910    1.1559    0.0000 C   0  0  0  0  0  0
   -3.1630    1.1559    0.0000 C   0  0  0  0  0  0
   -2.5269    0.7889    0.0000 C   0  0  0  0  0  0
    6.1089    1.5239    0.0000 C   0  0  0  0  0  0
    5.4729    1.1559    0.0000 C   0  0  0  0  0  0
    6.7449    1.1559    0.0000 C   0  0  0  0  0  0
    7.3849    1.5209    0.0000 C   0  0  0  0  0  0
    8.0209    1.1539    0.0000 C   0  0  0  0  0  0
    8.0209    0.4189    0.0000 C   0  0  0  0  0  0
    6.7449    0.4219    0.0000 C   0  0  0  0  0  0
    5.4729    0.4219    0.0000 C   0  0  0  0  0  0
    7.3849    0.0519    0.0000 C   0  0  0  0  0  0
    6.1089    0.0549    0.0000 C   0  0  0  0  0  0
   -6.0370    1.5239    0.0000 C   0  0  0  0  0  0
   -5.4010    1.1559    0.0000 C   0  0  0  0  0  0
   -6.6729    1.1559    0.0000 C   0  0  0  0  0  0
   -7.3099    1.5239    0.0000 C   0  0  0  0  0  0
   -7.9460    1.1559    0.0000 C   0  0  0  0  0  0
   -5.4010    0.4219    0.0000 C   0  0  0  0  0  0
   -6.6729    0.4219    0.0000 C   0  0  0  0  0  0
   -7.9460    0.4219    0.0000 C   0  0  0  0  0  0
   -6.0370    0.0549    0.0000 C   0  0  0  0  0  0
   -7.3099    0.0549    0.0000 C   0  0  0  0  0  0
   -7.4910   -2.1800    0.0000 Na  0  0  0  0  0  0
   -6.0370    2.1539    0.0000 O   0  0  0  0  0  0
   -6.0370   -0.6970    0.0000 S   0  0  0  0  0  0
   -6.7770   -0.6969    0.0000 O   0  0  0  0  0  0
   -5.2970   -0.6969    0.0000 O   0  0  0  0  0  0
   -6.0370   -1.4370    0.0000 O   0  0  0  0  0  0
   -1.2230    0.7710    0.0000 S   0  0  0  0  0  0
   -1.5925    0.1298    0.0000 O   0  0  0  0  0  0
   -0.8534    1.4121    0.0000 O   0  0  0  0  0  0
   -0.5818    0.4014    0.0000 O   0  0  0  0  0  0
   -1.1270    1.8909    0.0000 C   0  0  0  0  0  0
   -0.3370    1.8909    0.0000 C   0  0  0  0  0  0
    1.2789    0.7789    0.0000 S   0  0  0  0  0  0
    0.9094    1.4201    0.0000 O   0  0  0  0  0  0
    0.6378    0.4094    0.0000 O   0  0  0  0  0  0
    1.6485    0.1378    0.0000 O   0  0  0  0  0  0
    6.1089   -0.6960    0.0000 S   0  0  0  0  0  0
    5.3689   -0.6959    0.0000 O   0  0  0  0  0  0
    6.8489   -0.6959    0.0000 O   0  0  0  0  0  0
    6.1089   -1.4359    0.0000 O   0  0  0  0  0  0
    6.1089    2.1539    0.0000 O   0  0  0  0  0  0
  1 28  1  0  0  0  0
  1  2  2  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 57  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 38  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  37
M  SMT   1 4Na
M  SAL   2  1  38
M  SBL   2  1  38
M  SMT   2 OH
M  SBV   2  38    0.0000   -0.6299
M  SAL   3  4  39  40  41  42
M  SBL   3  1  48
M  SMT   3 SO3H
M  SBV   3  48    0.0000    0.7520
M  SAL   4  4  43  44  45  46
M  SBL   4  1  21
M  SMT   4 SO3H
M  SBV   4  21   -0.6679    0.3849
M  SAL   5  1  47
M  SBL   5  2  18  55
M  SMT   5 CH
M  SBV   5  18   -0.7640    0.0000
M  SBV   5  55    0.7899    0.0000
M  SAL   6  1  48
M  SBL   6  2  10  55
M  SMT   6 CH
M  SBV   6  10    2.2699    0.0000
M  SBV   6  55   -0.7899    0.0000
M  SAL   7  4  49  50  51  52
M  SBL   7  1  14
M  SMT   7 HO3S
M  SBV   7  14    0.6540    0.3769
M  SAL   8  4  53  54  55  56
M  SBL   8  1  35
M  SMT   8 HO3S
M  SBV   8  35    0.0000    0.7510
M  SAL   9  1  57
M  SBL   9  1  25
M  SMT   9 HO
M  SBV   9  25    0.0000   -0.6299
M  END
>  <NSC>
34931

>  <STRCTYPE>
K

>  <STRC>

$$$$$
35489
  Kekule  10110113552D

 28 31  0  0  0  0             14 V2000
   -1.9445   -3.4749    0.0000 I   0  5  0  0  0  0
   -0.0885    2.5659    0.0000 N   0  3  0  0  0  0
    1.8384    3.6429    0.0000 C   0  0  0  0  0  0
    2.4745    3.2759    0.0000 C   0  0  0  0  0  0
    1.1845    3.2999    0.0000 C   0  0  0  0  0  0
    0.5485    3.6679    0.0000 C   0  0  0  0  0  0
   -0.0885    3.2999    0.0000 C   0  0  0  0  0  0
    2.4745    2.5409    0.0000 C   0  0  0  0  0  0
    1.1845    2.5659    0.0000 C   0  0  0  0  0  0
    1.8384    2.1729    0.0000 C   0  0  0  0  0  0
    0.5485    2.1979    0.0000 C   0  0  0  0  0  0
   -0.0885    0.4469    0.0000 C   0  0  0  0  0  0
   -0.7245    0.0799    0.0000 C   0  0  0  0  0  0
    0.5485    0.0799    0.0000 C   0  0  0  0  0  0
    0.5485   -0.6549    0.0000 C   0  0  0  0  0  0
   -0.7245   -0.6549    0.0000 C   0  0  0  0  0  0
   -0.0885   -1.0220    0.0000 C   0  0  0  0  0  0
   -1.3605   -1.0220    0.0000 C   0  0  0  0  0  0
   -1.9975   -0.6549    0.0000 C   0  0  0  0  0  0
   -2.6335   -1.0220    0.0000 C   0  0  0  0  0  0
   -0.0885   -1.7570    0.0000 C   0  0  0  0  0  0
   -1.3605   -1.7570    0.0000 C   0  0  0  0  0  0
   -2.6335   -1.7570    0.0000 C   0  0  0  0  0  0
   -0.7245   -2.1250    0.0000 C   0  0  0  0  0  0
   -1.9975   -2.1250    0.0000 C   0  0  0  0  0  0
   -0.0885    1.8059    0.0000 C   0  0  0  0  0  0
   -0.0885    1.1160    0.0000 C   0  0  0  0  0  0
    0.5523    1.4859    0.0000 O   0  0  0  0  0  0
  2 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  26
M  SBL   1  2   3  30
M  SMT   1 CH2
M  SBV   1   3    0.0000    0.7599
M  SBV   1  30    0.0000   -0.6899
M  SAL   2  2  27  28
M  SBL   2  2  15  30
M  SMT   2 CO
M  SBV   2  15    0.0000   -0.6690
M  SBV   2  30    0.0000    0.6899
M  END
>  <NSC>
35489

>  <STRCTYPE>
K

>  <STRC>

$$$$$
35866
  Kekule  10110113552D

 20 22  0  0  0  0             16 V2000
   -0.7085   -1.6634    0.0000 N   0  0  0  0  0  0
   -0.0735   -0.6035    0.0000 S   0  0  0  0  0  0
   -0.0735   -2.7645    0.0000 N   0  0  0  0  0  0
    1.2174   -0.9934    0.0000 H   0  0  0  0  0  0
    1.2174   -1.2854    0.0000 N   0  0  0  0  0  0
    1.7724   -2.3975    0.0000 N   0  0  0  0  0  0
   -0.0735    2.9765    0.0000 C   0  0  0  0  0  0
   -0.7085    2.6095    0.0000 C   0  0  0  0  0  0
    0.5625    2.6095    0.0000 C   0  0  0  0  0  0
    0.5625    1.8754    0.0000 C   0  0  0  0  0  0
   -0.7085    1.8754    0.0000 C   0  0  0  0  0  0
   -0.0735    1.5095    0.0000 C   0  0  0  0  0  0
   -0.0735   -1.2975    0.0000 C   0  0  0  0  0  0
    0.5625   -1.6634    0.0000 C   0  0  0  0  0  0
    0.5625   -2.3975    0.0000 C   0  0  0  0  0  0
    1.7724   -1.6065    0.0000 C   0  0  0  0  0  0
   -0.7085   -2.3975    0.0000 C   0  0  0  0  0  0
   -1.3264   -2.7545    0.0000 N   0  0  0  0  0  0
   -0.0735    0.0764    0.0000 C   0  0  0  0  0  0
   -0.0735    0.7664    0.0000 C   0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  18
M  SBL   1  1  21
M  SMT   1 H2N
M  SBV   1  21    0.6179    0.3570
M  SAL   2  1  19
M  SBL   2  2   4  22
M  SMT   2 CH2
M  SBV   2   4    0.0000   -0.6800
M  SBV   2  22    0.0000    0.6899
M  SAL   3  1  20
M  SBL   3  2  18  22
M  SMT   3 CH2
M  SBV   3  18    0.0000    0.7430
M  SBV   3  22    0.0000   -0.6899
M  END
>  <NSC>
35866

>  <STRCTYPE>
K

>  <STRC>

$$$$$
35949
  Kekule  10110113552D

 36 41  0  0  0  0             13 V2000
   -1.9489    2.6589    0.0000 H   0  0  0  0  0  0
   -1.9499    2.3989    0.0000 N   0  0  0  0  0  0
   -1.1739   -1.1130    0.0000 N   0  0  0  0  0  0
    0.1130   -1.8560    0.0000 S   0  0  0  0  0  0
    0.7540   -2.2260    0.0000 O   0  0  0  0  0  0
    1.5460    1.9259    0.0000 H   0  0  0  0  0  0
    1.5460    1.6560    0.0000 N   0  0  0  0  0  0
   -0.7029    2.4229    0.0000 C   0  0  0  0  0  0
   -0.0599    2.0510    0.0000 C   0  0  0  0  0  0
   -1.3460    2.0510    0.0000 C   0  0  0  0  0  0
   -0.0599    1.3079    0.0000 C   0  0  0  0  0  0
   -1.3460    1.3079    0.0000 C   0  0  0  0  0  0
   -0.7029    0.9370    0.0000 C   0  0  0  0  0  0
   -2.5539    1.3079    0.0000 C   0  0  0  0  0  0
   -2.5539    2.0510    0.0000 C   0  0  0  0  0  0
    2.7869    1.6829    0.0000 C   0  0  0  0  0  0
    3.4299    1.3109    0.0000 C   0  0  0  0  0  0
    2.1440    1.3109    0.0000 C   0  0  0  0  0  0
    3.4299    0.5679    0.0000 C   0  0  0  0  0  0
    2.1440    0.5679    0.0000 C   0  0  0  0  0  0
    2.7869    0.1970    0.0000 C   0  0  0  0  0  0
    0.9870    0.5679    0.0000 C   0  0  0  0  0  0
    0.9870    1.3329    0.0000 C   0  0  0  0  0  0
   -2.5539   -0.7420    0.0000 C   0  0  0  0  0  0
   -1.9099   -1.1130    0.0000 C   0  0  0  0  0  0
   -3.1969   -1.1130    0.0000 C   0  0  0  0  0  0
   -1.9099   -1.8560    0.0000 C   0  0  0  0  0  0
   -3.1969   -1.8560    0.0000 C   0  0  0  0  0  0
   -2.5539   -2.2269    0.0000 C   0  0  0  0  0  0
   -0.5299   -0.7420    0.0000 C   0  0  0  0  0  0
    0.1130   -1.1130    0.0000 C   0  0  0  0  0  0
   -1.1739   -1.8560    0.0000 C   0  0  0  0  0  0
   -0.5299   -2.2269    0.0000 C   0  0  0  0  0  0
   -2.5539    0.5679    0.0000 C   0  0  0  0  0  0
   -2.5539   -0.1120    0.0000 C   0  0  0  0  0  0
    0.1130   -2.5959    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  4 36  2  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  34
M  SBL   1  3  22  31  41
M  SMT   1 CH
M  SBV   1  22    0.0000    0.7400
M  SBV   1  31    3.5409    0.0000
M  SBV   1  41    0.0000   -0.6800
M  SAL   2  1  35
M  SBL   2  2  34  41
M  SMT   2 CH2
M  SBV   2  34    0.0000   -0.6299
M  SBV   2  41    0.0000    0.6800
M  END
>  <NSC>
35949

>  <STRCTYPE>
K

>  <STRC>

$$$$$
36354
  Kekule  10110113552D

 38 39  0  0  0  0             39 V2000
   -0.7163   -0.7770    0.0000 O   0  0  0  0  0  0
    3.5576   -0.3160    0.0000 C   0  0  0  0  0  0
    4.1926    0.3189    0.0000 H   0  0  0  0  0  0
    4.3026   -1.0610    0.0000 C   0  0  0  0  0  0
    4.8826   -1.6410    0.0000 H   0  0  0  0  0  0
   -2.7393    2.3169    0.0000 C   0  0  0  0  0  0
   -2.0583    2.0289    0.0000 C   0  0  0  0  0  0
   -3.2473    1.8089    0.0000 C   0  0  0  0  0  0
   -3.8853    2.1769    0.0000 C   0  0  0  0  0  0
   -4.5233    1.8089    0.0000 C   0  0  0  0  0  0
   -1.7173    1.4389    0.0000 C   0  0  0  0  0  0
   -3.2473    1.0719    0.0000 C   0  0  0  0  0  0
   -4.5233    1.0719    0.0000 C   0  0  0  0  0  0
   -2.0723    0.8249    0.0000 C   0  0  0  0  0  0
   -3.8853    0.7039    0.0000 C   0  0  0  0  0  0
   -2.7383    0.5629    0.0000 C   0  0  0  0  0  0
   -1.3673    0.4179    0.0000 C   0  0  0  0  0  0
   -3.0703   -0.0140    0.0000 C   0  0  0  0  0  0
   -1.3673   -0.4010    0.0000 C   0  0  0  0  0  0
   -2.6893   -0.6730    0.0000 C   0  0  0  0  0  0
   -1.8953   -0.9290    0.0000 C   0  0  0  0  0  0
   -5.1303    2.1599    0.0000 O   0  0  0  0  0  0
   -5.7715    1.7904    0.0000 C   0  0  0  0  0  0
   -5.1633    0.7029    0.0000 O   0  0  0  0  0  0
   -5.8040    1.0733    0.0000 C   0  0  0  0  0  0
   -3.8853   -0.0910    0.0000 O   0  0  0  0  0  0
   -3.2445   -0.4609    0.0000 C   0  0  0  0  0  0
   -1.8953   -1.7690    0.0000 O   0  0  0  0  0  0
   -1.2545   -2.1389    0.0000 C   0  0  0  0  0  0
   -0.9473    1.4389    0.0000 N   0  0  0  0  0  0
    2.9526   -0.6650    0.0000 C   0  0  0  0  0  0
    2.3118   -0.2947    0.0000 O   0  0  0  0  0  0
    2.9523   -1.4050    0.0000 O   0  0  0  0  0  0
    3.1436    0.4009    0.0000 O   0  0  0  0  0  0
    3.7626   -1.6010    0.0000 O   0  0  0  0  0  0
    4.9126   -0.4510    0.0000 C   0  0  0  0  0  0
    5.6273   -0.6425    0.0000 O   0  0  0  0  0  0
    4.7210    0.2637    0.0000 O   0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  1  0  0  0
  2 31  1  0  0  0  0
  2 34  1  6  0  0  0
  4  5  1  1  0  0  0
  4 35  1  6  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  2  22  23
M  SBL   1  1  16
M  SMT   1 MeO
M  SBV   1  16    0.6069   -0.3509
M  SAL   2  2  24  25
M  SBL   2  1  22
M  SMT   2 MeO
M  SBV   2  22    0.6399    0.3689
M  SAL   3  2  26  27
M  SBL   3  1  25
M  SMT   3 MeO
M  SBV   3  25    0.0000    0.7949
M  SAL   4  2  28  29
M  SBL   4  1  31
M  SMT   4 OMe
M  SBV   4  31    0.0000    0.8399
M  SAL   5  1  30
M  SBL   5  1  18
M  SMT   5 NH2
M  SBV   5  18   -0.7699    0.0000
M  SAL   6  3  31  32  33
M  SBL   6  1   4
M  SMT   6 HO2C
M  SBV   6   4    0.6049    0.3489
M  SAL   7  1  34
M  SBL   7  1   5
M  SMT   7 HO
M  SBV   7   5    0.4140   -0.7169
M  SAL   8  1  35
M  SBL   8  1   7
M  SMT   8 HO
M  SBV   8   7    0.5399    0.5399
M  SAL   9  3  36  37  38
M  SBL   9  1   8
M  SMT   9 CO2H
M  SBV   9   8   -0.6100   -0.6100
M  END
>  <NSC>
36354

>  <STRCTYPE>
K

>  <STRC>

$$$$$
36437
  Kekule  10110113552D

 27 28  0  0  0  0             26 V2000
    0.1969    1.3424    0.0000 C   0  0  0  0  0  0
    0.7269    0.8125    0.0000 C   0  0  0  0  0  0
   -0.3330    0.8125    0.0000 C   0  0  0  0  0  0
    0.7269    0.2804    0.0000 C   0  0  0  0  0  0
   -0.3330    0.2325    0.0000 C   0  0  0  0  0  0
   -1.3570    0.3085    0.0000 C   0  0  0  0  0  0
    1.2559   -0.2485    0.0000 C   0  0  0  0  0  0
    0.2469   -0.1995    0.0000 C   0  0  0  0  0  0
   -0.8070   -0.2414    0.0000 C   0  0  0  0  0  0
   -1.9130   -0.2474    0.0000 C   0  0  0  0  0  0
    1.2559   -0.7695    0.0000 C   0  0  0  0  0  0
    0.2469   -0.7674    0.0000 C   0  0  0  0  0  0
   -0.8080   -0.7724    0.0000 C   0  0  0  0  0  0
   -1.9130   -0.7695    0.0000 C   0  0  0  0  0  0
   -0.2830   -1.2975    0.0000 C   0  0  0  0  0  0
   -1.3590   -1.3235    0.0000 C   0  0  0  0  0  0
    0.7529   -1.2735    0.0000 O   0  0  0  0  0  0
    1.2830    1.3684    0.0000 O   0  0  0  0  0  0
    1.7530    1.8384    0.0000 O   0  0  0  0  0  0
    1.8109   -1.3245    0.0000 O   0  0  0  0  0  0
    1.7530    1.3684    0.0000 C   0  0  0  0  0  0
   -2.3940    0.2335    0.0000 C   0  0  0  0  0  0
   -0.8330   -1.8474    0.0000 O   0  0  0  0  0  0
   -0.8090    1.2884    0.0000 C   0  0  0  0  0  0
    0.2719   -1.8524    0.0000 C   0  0  0  0  0  0
    1.7860    0.2814    0.0000 C   0  0  0  0  0  0
    2.3430    1.3684    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 21 27  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  22
M  SBL   1  1  16
M  SMT   1 Me
M  SBV   1  16    0.4809   -0.4810
M  SAL   2  1  23
M  SBL   2  1  24
M  SMT   2 HO
M  SBV   2  24    0.5500    0.5500
M  SAL   3  1  24
M  SBL   3  1   6
M  SMT   3 Me
M  SBV   3   6    0.4760   -0.4759
M  SAL   4  1  25
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25   -0.5550    0.5550
M  SAL   5  1  26
M  SBL   5  1  13
M  SMT   5 H2C
M  SBV   5  13   -0.5300   -0.5299
M  SAL   6  1  27
M  SBL   6  1  28
M  SMT   6 CH3
M  SBV   6  28   -0.5899    0.0000
M  END
>  <NSC>
36437

>  <STRCTYPE>
K

>  <STRC>

$$$$$
36693
  Kekule  10110113552D

 24 27  0  0  0  0             28 V2000
    2.6449    2.1169    0.0000 C   0  0  0  0  0  0
    2.6449    1.5849    0.0000 C   0  0  0  0  0  0
    0.5349    1.5849    0.0000 C   0  0  0  0  0  0
    3.6449    0.5049    0.0000 C   0  0  0  0  0  0
    1.5349    0.5249    0.0000 C   0  0  0  0  0  0
   -0.5550    0.5049    0.0000 C   0  0  0  0  0  0
    3.6449   -0.0549    0.0000 C   0  0  0  0  0  0
    1.5349    0.0049    0.0000 C   0  0  0  0  0  0
   -0.5550    0.0249    0.0000 C   0  0  0  0  0  0
    2.6449   -1.0549    0.0000 C   0  0  0  0  0  0
    0.4749   -1.0549    0.0000 C   0  0  0  0  0  0
   -2.9149   -1.3049    0.0000 C   0  0  0  0  0  0
   -2.0950   -2.0950    0.0000 C   0  0  0  0  0  0
   -3.7049   -2.0950    0.0000 C   0  0  0  0  0  0
   -2.6749   -2.6250    0.0000 C   0  0  0  0  0  0
   -3.1449   -2.6250    0.0000 O   0  0  0  0  0  0
    0.5349    2.1169    0.0000 O   0  0  0  0  0  0
    3.1710    2.6429    0.0000 O   0  0  0  0  0  0
   -1.0549    0.0249    0.0000 C   0  0  0  0  0  0
   -1.5949   -2.0950    0.0000 C   0  0  0  0  0  0
   -0.5649   -2.0950    0.0000 C   0  0  0  0  0  0
    0.4749   -1.6349    0.0000 O   0  0  0  0  0  0
    1.5349   -1.1050    0.0000 C   0  0  0  0  0  0
    3.1699    2.1099    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  1  18
M  SMT   1 H3C
M  SBV   1  18    0.5000    0.0000
M  SAL   2  1  20
M  SBL   2  2  24  27
M  SMT   2 CH2
M  SBV   2  24   -0.5000    0.0000
M  SBV   2  27    1.0299    0.0000
M  SAL   3  1  21
M  SBL   3  2  19  27
M  SMT   3 CH2
M  SBV   3  19    1.0399    1.0399
M  SBV   3  27   -1.0299    0.0000
M  SAL   4  1  22
M  SBL   4  1  20
M  SMT   4 OH
M  SBV   4  20    0.0000    0.5799
M  SAL   5  1  23
M  SBL   5  1  16
M  SMT   5 CH3
M  SBV   5  16    0.0000    1.1100
M  SAL   6  1  24
M  SBL   6  1   6
M  SMT   6 CH3
M  SBV   6   6   -0.5249   -0.5249
M  END
>  <NSC>
36693

>  <STRCTYPE>
K

>  <STRC>

$$$$$
36826
  Kekule  10110113552D

 20 22  0  0  0  0             11 V2000
   -0.7095   -1.3139    0.0000 N   0  0  0  0  0  0
   -0.0705   -0.2639    0.0000 S   0  0  0  0  0  0
   -0.0705   -2.4210    0.0000 N   0  0  0  0  0  0
    1.2184   -0.6470    0.0000 H   0  0  0  0  0  0
    1.2184   -0.9389    0.0000 N   0  0  0  0  0  0
    1.3454    1.0799    0.0000 Cl  0  0  0  0  0  0
    1.7714   -2.0519    0.0000 N   0  0  0  0  0  0
   -0.0705    2.6359    0.0000 C   0  0  0  0  0  0
    0.5684    2.2669    0.0000 C   0  0  0  0  0  0
   -0.7095    2.2669    0.0000 C   0  0  0  0  0  0
    0.5684    1.5290    0.0000 C   0  0  0  0  0  0
   -0.7095    1.5290    0.0000 C   0  0  0  0  0  0
   -0.0705    1.1599    0.0000 C   0  0  0  0  0  0
   -0.0705   -0.9449    0.0000 C   0  0  0  0  0  0
    0.5684   -1.3139    0.0000 C   0  0  0  0  0  0
    0.5684   -2.0519    0.0000 C   0  0  0  0  0  0
    1.7714   -1.2580    0.0000 C   0  0  0  0  0  0
   -0.7095   -2.0519    0.0000 C   0  0  0  0  0  0
   -1.3305   -2.4100    0.0000 N   0  0  0  0  0  0
   -0.0705    0.4260    0.0000 C   0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  1  22
M  SMT   1 H2N
M  SBV   1  22    0.6210    0.3580
M  SAL   2  1  20
M  SBL   2  2   4  19
M  SMT   2 CH2
M  SBV   2   4    0.0000   -0.6899
M  SBV   2  19    0.0000    0.7339
M  END
>  <NSC>
36826

>  <STRCTYPE>
K

>  <STRC>

$$$$$
37364
  Kekule  10110113552D

 13 14  0  0  0  0             10 V2000
   -0.7089    0.0294    0.0000 N   0  0  0  0  0  0
   -0.0710   -1.0755    0.0000 N   0  0  0  0  0  0
    1.2179    0.4054    0.0000 N   0  0  0  0  0  0
    1.2179    0.6974    0.0000 H   0  0  0  0  0  0
    1.7719   -0.7075    0.0000 N   0  0  0  0  0  0
   -0.0710    0.3974    0.0000 C   0  0  0  0  0  0
    0.5669    0.0294    0.0000 C   0  0  0  0  0  0
    0.5669   -0.7075    0.0000 C   0  0  0  0  0  0
    1.7719    0.0854    0.0000 C   0  0  0  0  0  0
   -0.7089   -0.7075    0.0000 C   0  0  0  0  0  0
   -1.3300   -1.0655    0.0000 N   0  0  0  0  0  0
   -0.0710    1.0794    0.0000 O   0  0  0  0  0  0
    0.5698    1.4494    0.0000 C   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  11
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.6210    0.3579
M  SAL   2  2  12  13
M  SBL   2  1  11
M  SMT   2 MeO
M  SBV   2  11    0.0000   -0.6819
M  END
>  <NSC>
37364

>  <STRCTYPE>
K

>  <STRC>

$$$$$
38534
  Kekule  10110113552D

 19 19  0  0  0  0             14 V2000
   -0.0635    0.4389    0.0000 O   0  0  0  0  0  0
    1.0414    1.5609    0.0000 N   0  0  0  0  0  0
    1.6805    1.9299    0.0000 C   0  0  0  0  0  0
    2.3185    1.5609    0.0000 C   0  0  0  0  0  0
    2.3185    0.8239    0.0000 C   0  0  0  0  0  0
    1.6805    0.4549    0.0000 C   0  0  0  0  0  0
    1.0414    0.8239    0.0000 C   0  0  0  0  0  0
   -1.3684    1.9299    0.0000 C   0  0  0  0  0  0
   -0.7295    1.5609    0.0000 C   0  0  0  0  0  0
   -2.0074    1.5609    0.0000 C   0  0  0  0  0  0
   -0.7295    0.8239    0.0000 C   0  0  0  0  0  0
   -2.0074    0.8239    0.0000 C   0  0  0  0  0  0
   -1.3684    0.4549    0.0000 C   0  0  0  0  0  0
   -1.3684   -0.2800    0.0000 C   0  0  0  0  0  0
   -0.7276   -0.6499    0.0000 N   0  0  0  0  0  0
   -0.0867   -0.2799    0.0000 C   0  0  0  0  0  0
   -0.7276   -1.3899    0.0000 C   0  0  0  0  0  0
   -1.7885   -1.7599    0.0000 Cl  0  5  0  0  0  0
    0.0314    1.5609    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  1  18  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  14  15  16  17
M  SBL   1  1  16
M  SMT   1 CH2NMe2
M  SBV   1  16    0.0000    0.7349
M  SAL   2  1  18
M  SMT   2 2HCl
M  SAL   3  1  19
M  SBL   3  2   4  12
M  SMT   3 CH2
M  SBV   3   4    1.0099    0.0000
M  SBV   3  12   -0.7610    0.0000
M  END
>  <NSC>
38534

>  <STRCTYPE>
K

>  <STRC>

$$$$$
38721
  Kekule  10110113552D

 18 19  0  0  0  0             12 V2000
   -0.7130   -0.9269    0.0000 Cl  0  0  0  0  0  0
    2.5670   -0.9269    0.0000 Cl  0  0  0  0  0  0
    1.1629    0.6259    0.0000 C   0  0  0  0  0  0
    0.5199    0.2549    0.0000 C   0  0  0  0  0  0
    1.8059    0.2549    0.0000 C   0  0  0  0  0  0
    1.8059   -0.4880    0.0000 C   0  0  0  0  0  0
    0.5199   -0.4880    0.0000 C   0  0  0  0  0  0
    1.1629   -0.8590    0.0000 C   0  0  0  0  0  0
   -2.1170    0.6259    0.0000 C   0  0  0  0  0  0
   -1.4739    0.2549    0.0000 C   0  0  0  0  0  0
   -2.7599    0.2549    0.0000 C   0  0  0  0  0  0
   -1.4739   -0.4880    0.0000 C   0  0  0  0  0  0
   -2.7599   -0.4880    0.0000 C   0  0  0  0  0  0
   -2.1170   -0.8590    0.0000 C   0  0  0  0  0  0
   -0.7370    0.8849    0.0000 C   0  0  0  0  0  0
   -1.3778    1.2549    0.0000 Cl  0  0  0  0  0  0
   -0.0961    1.2550    0.0000 Cl  0  0  0  0  0  0
   -0.7370    0.2549    0.0000 C   0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  19
M  SMT   1 CHCl2
M  SBV   1  19    0.0000   -0.6299
M  SAL   2  1  18
M  SBL   2  3   6  13  19
M  SMT   2 CH
M  SBV   2   6    1.2570    0.0000
M  SBV   2  13   -0.7369    0.0000
M  SBV   2  19    0.0000    0.6299
M  END
>  <NSC>
38721

>  <STRCTYPE>
K

>  <STRC>

$$$$$
39202
  Kekule  10110113552D

 21 23  0  0  0  0             12 V2000
   -2.1164    0.0179    0.0000 N   0  0  0  0  0  0
    0.5525    1.0160    0.0000 O   0  0  0  0  0  0
    2.9424    0.0179    0.0000 N   0  0  0  0  0  0
    0.5525    0.3860    0.0000 C   0  0  0  0  0  0
    1.1904    0.0179    0.0000 C   0  0  0  0  0  0
   -0.0845    0.0179    0.0000 C   0  0  0  0  0  0
    1.1904   -0.7179    0.0000 C   0  0  0  0  0  0
   -0.0845   -0.7179    0.0000 C   0  0  0  0  0  0
    0.5525   -1.0860    0.0000 C   0  0  0  0  0  0
    3.5804    0.3860    0.0000 C   0  0  0  0  0  0
    4.2174    0.0179    0.0000 C   0  0  0  0  0  0
    4.2174   -0.7179    0.0000 C   0  0  0  0  0  0
    3.5804   -1.0860    0.0000 C   0  0  0  0  0  0
    2.9424   -0.7179    0.0000 C   0  0  0  0  0  0
   -2.7534    0.3860    0.0000 C   0  0  0  0  0  0
   -3.3905    0.0179    0.0000 C   0  0  0  0  0  0
   -3.3905   -0.7179    0.0000 C   0  0  0  0  0  0
   -2.7534   -1.0860    0.0000 C   0  0  0  0  0  0
   -2.1164   -0.7179    0.0000 C   0  0  0  0  0  0
   -1.0854    0.0179    0.0000 C   0  0  0  0  0  0
    1.9325    0.0179    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  20
M  SBL   1  2   3  13
M  SMT   1 CH2
M  SBV   1   3   -1.0310    0.0000
M  SBV   1  13    1.0009    0.0000
M  SAL   2  1  21
M  SBL   2  2   7  11
M  SMT   2 CH2
M  SBV   2   7    1.0099    0.0000
M  SBV   2  11   -0.7420    0.0000
M  END
>  <NSC>
39202

>  <STRCTYPE>
K

>  <STRC>

$$$$$
40212
  Kekule  10110113552D

 10 10  0  0  0  0             10 V2000
   -1.3289    1.1134    0.0000 Cl  0  0  0  0  0  0
    0.0870    1.0254    0.0000 N   0  0  0  0  0  0
    0.0870   -1.1955    0.0000 Cl  0  0  0  0  0  0
    0.7190   -0.0695    0.0000 N   0  0  0  0  0  0
   -0.5449    0.6604    0.0000 C   0  0  0  0  0  0
   -0.5449   -0.0695    0.0000 C   0  0  0  0  0  0
    0.0870   -0.4335    0.0000 C   0  0  0  0  0  0
    0.7190    0.6604    0.0000 C   0  0  0  0  0  0
   -1.5079   -0.6255    0.0000 C   0  0  0  0  0  0
    1.3930    1.0504    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   9
M  SBL   1  1   9
M  SMT   1 Me
M  SBV   1   9    0.9629    0.5560
M  SAL   2  1  10
M  SBL   2  1  10
M  SMT   2 Me
M  SBV   2  10   -0.6739   -0.3899
M  END
>  <NSC>
40212

>  <STRCTYPE>
K

>  <STRC>

$$$$$
40341
  Kekule  10110113552D

 32 36  0  0  0  0              1 V2000
   -2.2180    1.0505    0.0000 O   0  0  0  0  0  0
   -2.2180   -1.8014    0.0000 O   0  0  0  0  0  0
   -0.8360   -1.1444    0.0000 Cl  0  0  0  0  0  0
   -0.8770    0.0215    0.0000 N   0  0  0  0  0  0
    0.3970    0.7575    0.0000 N   0  0  0  0  0  0
    0.5290   -0.4964    0.0000 Cl  0  0  0  0  0  0
    2.0629   -1.0954    0.0000 O   0  0  0  0  0  0
    2.0629    1.7555    0.0000 O   0  0  0  0  0  0
    2.0629    1.1255    0.0000 C   0  0  0  0  0  0
    2.7000    0.7575    0.0000 C   0  0  0  0  0  0
    1.4259    0.7575    0.0000 C   0  0  0  0  0  0
    3.3299    1.1235    0.0000 C   0  0  0  0  0  0
    3.9670    0.7555    0.0000 C   0  0  0  0  0  0
    3.9670    0.0195    0.0000 C   0  0  0  0  0  0
    2.7000    0.0215    0.0000 C   0  0  0  0  0  0
    1.4259    0.0215    0.0000 C   0  0  0  0  0  0
    3.3299   -0.3484    0.0000 C   0  0  0  0  0  0
    2.0629   -0.3464    0.0000 C   0  0  0  0  0  0
   -0.2399    1.1255    0.0000 C   0  0  0  0  0  0
   -0.8770    0.7575    0.0000 C   0  0  0  0  0  0
   -2.2180    0.3895    0.0000 C   0  0  0  0  0  0
   -1.5799    0.0215    0.0000 C   0  0  0  0  0  0
   -2.8550    0.0215    0.0000 C   0  0  0  0  0  0
   -3.4920    0.3895    0.0000 C   0  0  0  0  0  0
   -4.1290    0.0215    0.0000 C   0  0  0  0  0  0
   -1.5799   -0.7144    0.0000 C   0  0  0  0  0  0
   -2.8550   -0.7144    0.0000 C   0  0  0  0  0  0
   -4.1290   -0.7144    0.0000 C   0  0  0  0  0  0
   -2.2180   -1.0824    0.0000 C   0  0  0  0  0  0
   -3.4920   -1.0824    0.0000 C   0  0  0  0  0  0
    0.3970    0.0215    0.0000 C   0  0  0  0  0  0
   -0.2399   -0.3464    0.0000 C   0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 29  2  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <NSC>
40341

>  <STRCTYPE>
K

>  <STRC>

$$$$$
40666
  Kekule  10110113552D

 28 31  0  0  0  0             23 V2000
   -0.7234    0.7754    0.0000 N   0  0  0  0  0  0
   -0.0894   -0.3235    0.0000 N   0  0  0  0  0  0
    1.1515    1.1254    0.0000 N   0  0  0  0  0  0
    1.2145   -1.6495    0.0000 O   0  0  0  0  0  0
    0.9545    3.4984    0.0000 Cl  0  0  0  0  0  0
    1.8064    0.0425    0.0000 N   0  0  0  0  0  0
    1.2775    2.9405    0.0000 C   0  0  0  0  0  0
    0.9105    2.3054    0.0000 C   0  0  0  0  0  0
    2.0105    2.9405    0.0000 C   0  0  0  0  0  0
    2.3764    2.3054    0.0000 C   0  0  0  0  0  0
    2.0105    1.6714    0.0000 C   0  0  0  0  0  0
    1.2775    1.6714    0.0000 C   0  0  0  0  0  0
   -0.0894    1.1424    0.0000 C   0  0  0  0  0  0
    0.5455    0.7754    0.0000 C   0  0  0  0  0  0
    0.5455    0.0425    0.0000 C   0  0  0  0  0  0
    1.8064    0.7464    0.0000 C   0  0  0  0  0  0
   -0.7234    0.0425    0.0000 C   0  0  0  0  0  0
    1.8064   -2.0804    0.0000 C   0  0  0  0  0  0
    1.5805   -2.7774    0.0000 C   0  0  0  0  0  0
    0.8474   -2.7774    0.0000 C   0  0  0  0  0  0
    0.6215   -2.0804    0.0000 C   0  0  0  0  0  0
   -1.3344   -0.3095    0.0000 N   0  0  0  0  0  0
   -0.0894    2.3054    0.0000 S   0  0  0  0  0  0
    0.5426    2.6704    0.0000 C   0  0  0  0  0  0
   -0.7075   -0.8691    0.0000 O   0  0  0  0  0  0
    0.0215   -0.9065    0.0000 C   0  0  0  0  0  0
    0.8474   -3.5474    0.0000 O   0  0  0  0  0  0
    1.5805   -3.5474    0.0000 O   0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  22
M  SBL   1  1  23
M  SMT   1 H2N
M  SBV   1  23    0.6110    0.3520
M  SAL   2  2  23  24
M  SBL   2  2  21  16
M  SMT   2 SCH2
M  SBV   2  21    0.0000   -1.1629
M  SBV   2  16    0.3678   -0.3649
M  SAL   3  2  25  26
M  SBL   3  1  29
M  SMT   3 HOCH2
M  SBV   3  29    0.5999   -1.1739
M  SAL   4  1  27
M  SBL   4  1  28
M  SMT   4 HO
M  SBV   4  28    0.0000    0.7699
M  SAL   5  1  28
M  SBL   5  1  26
M  SMT   5 OH
M  SBV   5  26    0.0000    0.7699
M  END
>  <NSC>
40666

>  <STRCTYPE>
K

>  <STRC>

$$$$$
41809
  Kekule  10110113552D

 11  8  0  0  0  0              6 V2000
    3.5599   -0.6339    0.0000 Sb  0  0  0  0  0  0
   -1.0600    0.8460    0.0000 C   0  0  0  0  0  0
   -1.5600    1.7120    0.0000 O   0  0  0  0  0  0
   -0.0600    0.8460    0.0000 O   0  0  0  0  0  0
   -1.5600   -0.0200    0.0000 C   0  0  0  0  0  0
   -2.5600   -0.0199    0.0000 C   0  0  0  0  0  0
   -3.0600   -0.8860    0.0000 S   0  0  0  0  0  0
   -3.0599    0.8460    0.0000 C   0  0  0  0  0  0
   -4.0599    0.8460    0.0000 O   0  0  0  0  0  0
   -2.5599    1.7120    0.0000 O   0  0  0  0  0  0
   -0.5300   -0.6339    0.0000 Li  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  9   2   3   4   5   6   7   8   9  10
M  SMT   1 HO2CCH2CH(SH)CO2H
M  SAL   2  1  11
M  SMT   2 2Li
M  END
>  <NSC>
41809

>  <STRCTYPE>
K

>  <STRC>

$$$$$
43321
  Kekule  10110113552D

 30 32  0  0  0  0             46 V2000
    1.5499    0.8299    0.0000 C   0  0  0  0  0  0
    1.0199    0.8299    0.0000 C   0  0  0  0  0  0
   -1.8799    0.8299    0.0000 C   0  0  0  0  0  0
   -2.3799    0.8299    0.0000 C   0  0  0  0  0  0
    4.1599    0.3299    0.0000 C   0  0  0  0  0  0
    2.0799    0.2999    0.0000 C   0  0  0  0  0  0
    0.4899    0.2999    0.0000 C   0  0  0  0  0  0
   -1.3199    0.2999    0.0000 C   0  0  0  0  0  0
   -2.9299    0.2999    0.0000 C   0  0  0  0  0  0
    4.6700   -0.2299    0.0000 C   0  0  0  0  0  0
    3.1299   -0.2299    0.0000 C   0  0  0  0  0  0
    1.5499   -0.2299    0.0000 C   0  0  0  0  0  0
    1.0499   -0.2299    0.0000 C   0  0  0  0  0  0
   -1.8999   -0.2299    0.0000 C   0  0  0  0  0  0
   -2.3799   -0.2299    0.0000 C   0  0  0  0  0  0
    4.1399   -0.7599    0.0000 C   0  0  0  0  0  0
    3.6099   -0.7599    0.0000 C   0  0  0  0  0  0
   -3.4600    0.2999    0.0000 O   0  0  0  0  0  0
    2.3399   -1.0199    0.0000 O   0  0  0  0  0  0
    3.6590    0.3299    0.0000 O   0  0  0  0  0  0
   -3.9900    0.2999    0.0000 C   0  0  0  0  0  0
   -2.8949    1.3450    0.0000 O   0  0  0  0  0  0
   -0.8199    0.2999    0.0000 C   0  0  0  0  0  0
   -0.0299    0.2999    0.0000 C   0  0  0  0  0  0
    2.0799    1.3600    0.0000 O   0  0  0  0  0  0
    3.6099   -1.3399    0.0000 O   0  0  0  0  0  0
    4.1599    0.8299    0.0000 C   0  0  0  0  0  0
    4.1399   -0.2800    0.0000 O   0  0  0  0  0  0
    4.6700   -0.8100    0.0000 O   0  0  0  0  0  0
    4.7399    0.8299    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 25  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 23 24  2  0  0  0  0
 27 30  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  21
M  SBL   1  1  30
M  SMT   1 H3C
M  SBV   1  30    0.5299    0.0000
M  SAL   2  1  22
M  SBL   2  1   8
M  SMT   2 HO
M  SBV   2   8    0.5149   -0.5149
M  SAL   3  1  23
M  SBL   3  2  16  31
M  SMT   3 CH
M  SBV   3  16   -0.5000    0.0000
M  SBV   3  31    0.7899    0.0000
M  SAL   4  1  24
M  SBL   4  2  13  31
M  SMT   4 CH
M  SBV   4  13    0.5199    0.0000
M  SBV   4  31   -0.7899    0.0000
M  SAL   5  1  25
M  SBL   5  1   3
M  SMT   5 OH
M  SBV   5   3   -0.5299   -0.5299
M  SAL   6  1  26
M  SBL   6  1  29
M  SMT   6 OH
M  SBV   6  29    0.0000    0.5799
M  SAL   7  1  27
M  SBL   7  2  11  32
M  SMT   7 H2C
M  SBV   7  11    0.0000   -0.5000
M  SBV   7  32    0.5799    0.0000
M  SAL   8  1  28
M  SBL   8  1  28
M  SMT   8 HO
M  SBV   8  28    0.0000   -0.4799
M  SAL   9  1  29
M  SBL   9  1  20
M  SMT   9 OH
M  SBV   9  20    0.0000    0.5799
M  SAL  10  1  30
M  SBL  10  1  32
M  SMT  10 OH
M  SBV  10  32   -0.5799    0.0000
M  END
>  <NSC>
43321

>  <STRCTYPE>
K

>  <STRC>

$$$$$
44690
  Kekule  10110113552D

 25 26  0  0  0  0             20 V2000
   -3.0859    0.5294    0.0000 N   0  0  0  0  0  0
   -2.5799    0.0235    0.0000 C   0  0  0  0  0  0
   -2.5799   -0.5085    0.0000 C   0  0  0  0  0  0
   -2.0550    0.5485    0.0000 C   0  0  0  0  0  0
   -2.0550   -1.0335    0.0000 C   0  0  0  0  0  0
   -1.5299    0.0235    0.0000 C   0  0  0  0  0  0
   -1.5299   -0.5085    0.0000 C   0  0  0  0  0  0
   -1.0000    0.5535    0.0000 O   0  3  0  0  0  0
   -1.0000   -1.0385    0.0000 C   0  0  0  0  0  0
   -0.4699    0.0235    0.0000 C   0  0  0  0  0  0
   -0.4699   -0.5085    0.0000 C   0  0  0  0  0  0
    0.0840   -1.0635    0.0000 C   0  0  0  0  0  0
    0.0549    0.5485    0.0000 C   0  0  0  0  0  0
    0.5799   -0.5674    0.0000 C   0  0  0  0  0  0
    0.5799    0.0235    0.0000 C   0  0  0  0  0  0
    1.1270    0.5705    0.0000 N   0  0  0  0  0  0
    3.5399   -0.0264    0.0000 Cl  0  5  0  0  0  0
   -3.5859    1.0294    0.0000 C   0  0  0  0  0  0
   -4.3104    0.8353    0.0000 C   0  0  0  0  0  0
   -3.6409   -0.0254    0.0000 C   0  0  0  0  0  0
   -4.3654    0.1686    0.0000 C   0  0  0  0  0  0
    1.6520    1.0954    0.0000 C   0  0  0  0  0  0
    2.3764    0.9013    0.0000 C   0  0  0  0  0  0
    1.6479    0.5705    0.0000 C   0  0  0  0  0  0
    2.0229    1.2200    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   8   1
M  CHG  1  17  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 Et
M  SBV   1   2    0.5000   -0.5000
M  SAL   2  2  20  21
M  SBL   2  1   3
M  SMT   2 Et
M  SBV   2   3    0.5550    0.5549
M  SAL   3  2  22  23
M  SBL   3  1  21
M  SMT   3 Et
M  SBV   3  21   -0.5249   -0.5249
M  SAL   4  2  24  25
M  SBL   4  1  22
M  SMT   4 Et
M  SBV   4  22   -0.5209    0.0000
M  END
>  <NSC>
44690

>  <STRCTYPE>
K

>  <STRC>

$$$$$
45383
  Kekule  10110113552D

 37 40  0  0  0  0             34 V2000
    1.0211   -0.1000    0.0000 N   0  0  0  0  0  0
    2.4221    1.0059    0.0000 N   0  0  0  0  0  0
    3.6411   -1.2140    0.0000 O   0  0  0  0  0  0
    3.6411    1.6359    0.0000 O   0  0  0  0  0  0
    3.6411    1.0039    0.0000 C   0  0  0  0  0  0
    4.2791    0.6359    0.0000 C   0  0  0  0  0  0
    3.0611    0.6369    0.0000 C   0  0  0  0  0  0
    4.2791   -0.1010    0.0000 C   0  0  0  0  0  0
    3.0611   -0.1000    0.0000 C   0  0  0  0  0  0
    3.6411   -0.4700    0.0000 C   0  0  0  0  0  0
    2.4221   -0.4690    0.0000 C   0  0  0  0  0  0
    1.7841   -0.1000    0.0000 C   0  0  0  0  0  0
    0.3831    1.0059    0.0000 C   0  0  0  0  0  0
   -0.2558    0.6369    0.0000 C   0  0  0  0  0  0
    1.0211    0.6369    0.0000 C   0  0  0  0  0  0
    1.7841    0.6369    0.0000 C   0  0  0  0  0  0
   -0.2558   -0.1000    0.0000 C   0  0  0  0  0  0
   -3.2088    0.6369    0.0000 C   0  0  0  0  0  0
   -3.8478    1.0059    0.0000 C   0  0  0  0  0  0
   -4.4858    0.6369    0.0000 C   0  0  0  0  0  0
   -3.2088   -0.1000    0.0000 C   0  0  0  0  0  0
   -4.4858   -0.1000    0.0000 C   0  0  0  0  0  0
    0.3831   -0.4690    0.0000 C   0  0  0  0  0  0
   -3.8478   -0.4690    0.0000 C   0  0  0  0  0  0
   -5.1378   -0.4760    0.0000 O   0  0  0  0  0  0
   -5.7785   -0.1056    0.0000 C   0  0  0  0  0  0
   -3.8478   -1.2130    0.0000 O   0  0  0  0  0  0
   -3.2070   -1.5829    0.0000 C   0  0  0  0  0  0
   -2.5558   -0.4770    0.0000 O   0  0  0  0  0  0
   -1.2118   -0.6520    0.0000 C   0  0  0  0  0  0
    0.3831   -1.2600    0.0000 C   0  0  0  0  0  0
    1.0239   -1.6299    0.0000 O   0  0  0  0  0  0
   -0.2577   -1.6299    0.0000 O   0  0  0  0  0  0
    0.3831    1.5899    0.0000 N   0  0  0  0  0  0
    4.9071    0.9979    0.0000 N   0  0  0  0  0  0
    4.9481   -0.4870    0.0000 O   0  0  0  0  0  0
    5.5888   -0.1168    0.0000 C   0  0  0  0  0  0
  1 23  2  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 35  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 36 37  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  2  25  26
M  SBL   1  1  33
M  SMT   1 MeO
M  SBV   1  33    0.6520    0.3760
M  SAL   2  2  27  28
M  SBL   2  1  35
M  SMT   2 OMe
M  SBV   2  35    0.0000    0.7440
M  SAL   3  1  29
M  SBL   3  1  31
M  SMT   3 OH
M  SBV   3  31   -0.6530    0.3770
M  SAL   4  1  30
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25    0.9559    0.5520
M  SAL   5  3  31  32  33
M  SBL   5  1  34
M  SMT   5 CO2H
M  SBV   5  34    0.0000    0.7910
M  SAL   6  1  34
M  SBL   6  1  20
M  SMT   6 NH2
M  SBV   6  20    0.0000   -0.5840
M  SAL   7  1  35
M  SBL   7  1  10
M  SMT   7 NH2
M  SBV   7  10   -0.6279   -0.3620
M  SAL   8  2  36  37
M  SBL   8  1  13
M  SMT   8 OMe
M  SBV   8  13   -0.6690    0.3860
M  END
>  <NSC>
45383

>  <STRCTYPE>
K

>  <STRC>

$$$$$
45388
  Kekule  10110113552D

 14 14  0  0  0  0             10 V2000
   -1.8229   -0.1705    0.0000 N   0  0  0  0  0  0
   -0.8709   -0.8624    0.0000 N   0  0  0  0  0  0
   -0.5549   -0.9474    0.0000 H   0  0  0  0  0  0
    0.1130    0.0324    0.0000 N   0  0  0  0  0  0
   -1.2339    0.2564    0.0000 C   0  0  0  0  0  0
   -0.6459   -0.1705    0.0000 C   0  0  0  0  0  0
   -1.5979   -0.8624    0.0000 C   0  0  0  0  0  0
   -1.2339    0.9084    0.0000 C   0  0  0  0  0  0
   -0.6018    1.2734    0.0000 O   0  0  0  0  0  0
   -1.8661    1.2735    0.0000 N   0  0  0  0  0  0
    0.6430    0.0324    0.0000 N   0  0  0  0  0  0
    1.0079    0.6646    0.0000 N   0  0  0  0  0  0
    1.7379    0.6646    0.0000 C   0  0  0  0  0  0
    0.6430    1.2968    0.0000 C   0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3   8   9  10
M  SBL   1  1   9
M  SMT   1 CONH2
M  SBV   1   9    0.0000   -0.6519
M  SAL   2  4  11  12  13  14
M  SBL   2  1   7
M  SMT   2 NNMe2
M  SBV   2   7   -0.5299    0.0000
M  END
>  <NSC>
45388

>  <STRCTYPE>
K

>  <STRC>

$$$$$
45575
  Kekule  10110113552D

 23 26  0  0  0  0              6 V2000
    0.2500    0.3785    0.0000 N   0  0  0  0  0  0
    0.2500   -0.3114    0.0000 N   0  0  0  0  0  0
    0.2500    2.5884    0.0000 C   0  0  0  0  0  0
   -0.3889    2.2194    0.0000 C   0  0  0  0  0  0
    0.8889    2.2194    0.0000 C   0  0  0  0  0  0
   -0.9989    2.5864    0.0000 C   0  0  0  0  0  0
   -1.6369    2.2184    0.0000 C   0  0  0  0  0  0
    0.8889    1.4814    0.0000 C   0  0  0  0  0  0
   -0.3889    1.4814    0.0000 C   0  0  0  0  0  0
   -1.6369    1.4804    0.0000 C   0  0  0  0  0  0
    0.2500    1.1134    0.0000 C   0  0  0  0  0  0
   -0.9989    1.1114    0.0000 C   0  0  0  0  0  0
    0.2500   -0.9424    0.0000 C   0  0  0  0  0  0
   -0.3889   -1.3115    0.0000 C   0  0  0  0  0  0
    0.8889   -1.3115    0.0000 C   0  0  0  0  0  0
   -1.0279   -0.9424    0.0000 C   0  0  0  0  0  0
   -1.6659   -1.3115    0.0000 C   0  0  0  0  0  0
    0.8889   -2.0485    0.0000 C   0  0  0  0  0  0
   -0.3889   -2.0485    0.0000 C   0  0  0  0  0  0
   -1.6659   -2.0485    0.0000 C   0  0  0  0  0  0
    0.2500   -2.4175    0.0000 C   0  0  0  0  0  0
   -1.0269   -2.4175    0.0000 C   0  0  0  0  0  0
    1.5000   -0.9585    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  23
M  SBL   1  1  20
M  SMT   1 OH
M  SBV   1  20   -0.6110   -0.3530
M  END
>  <NSC>
45575

>  <STRCTYPE>
K

>  <STRC>

$$$$$
46061
  Kekule  10110113552D

 37 38  0  0  0  0             19 V2000
   -1.7849    1.8795    0.0000 N   0  0  0  0  0  0
   -1.7849    3.3475    0.0000 S   0  0  0  0  0  0
   -0.8610   -1.0955    0.0000 N   0  0  0  0  0  0
   -0.8610   -2.5634    0.0000 N   0  0  0  0  0  0
    1.8549    0.1355    0.0000 R   0  0  0  0  0  0
   -0.4389    3.2964    0.0000 C   0  0  0  0  0  0
    0.1960    2.9295    0.0000 C   0  0  0  0  0  0
   -1.1489    2.9805    0.0000 C   0  0  0  0  0  0
    0.1960    2.1955    0.0000 C   0  0  0  0  0  0
   -1.1489    2.2465    0.0000 C   0  0  0  0  0  0
   -0.4389    1.8285    0.0000 C   0  0  0  0  0  0
   -3.0049    3.3294    0.0000 C   0  0  0  0  0  0
   -2.3689    2.9625    0.0000 C   0  0  0  0  0  0
   -3.6409    2.9625    0.0000 C   0  0  0  0  0  0
   -2.3689    2.2285    0.0000 C   0  0  0  0  0  0
   -3.6409    2.2285    0.0000 C   0  0  0  0  0  0
   -3.0049    1.8615    0.0000 C   0  0  0  0  0  0
   -0.2249   -1.4624    0.0000 C   0  0  0  0  0  0
   -0.2249   -2.1964    0.0000 C   0  0  0  0  0  0
   -1.4960   -1.4624    0.0000 C   0  0  0  0  0  0
   -1.4960   -2.1964    0.0000 C   0  0  0  0  0  0
   -0.9910    0.2785    0.0000 C   0  0  0  0  0  0
   -1.6638    0.5864    0.0000 C   0  0  0  0  0  0
   -2.2670    0.1577    0.0000 C   0  0  0  0  0  0
   -0.8610   -3.3355    0.0000 C   0  0  0  0  0  0
    0.8140    1.8385    0.0000 C   0  0  0  0  0  0
    0.4438    1.1977    0.0000 F   0  0  0  0  0  0
    1.1841    2.4792    0.0000 F   0  0  0  0  0  0
    1.4547    1.4683    0.0000 F   0  0  0  0  0  0
    2.6150    0.1555    0.0000 C   0  0  0  0  0  0
    2.2450    0.7963    0.0000 O   0  0  0  0  0  0
    3.3550    0.1554    0.0000 O   0  0  0  0  0  0
    2.2449   -0.4853    0.0000 C   0  0  0  0  0  0
    1.5049   -0.4853    0.0000 C   0  0  0  0  0  0
    1.1349   -1.1262    0.0000 C   0  0  0  0  0  0
    0.3949   -1.1262    0.0000 O   0  0  0  0  0  0
    1.5049   -1.7670    0.0000 O   0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
A    5
2
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  22  23  24
M  SBL   1  2   8   3
M  SMT   1 (CH2)3
M  SBV   1   8    0.1299   -1.3740
M  SBV   1   3    0.4820    1.7217
M  SAL   2  1  25
M  SBL   2  1  11
M  SMT   2 Me
M  SBV   2  11    0.0000    0.7720
M  SAL   3  4  26  27  28  29
M  SBL   3  1  17
M  SMT   3 CF3
M  SBV   3  17   -0.6180    0.3570
M  SAL   4  8  30  31  32  33  34  35  36  37
M  SMT   4 HO2CCH2CH2CO2H
M  END
>  <NSC>
46061

>  <STRCTYPE>
K

>  <STRC>

$$$$$
47147
  Kekule  10110113552D

 27 28  0  0  0  0             21 V2000
   -3.6021    1.5379    0.0000 H   0  0  0  0  0  0
   -3.6721    1.2749    0.0000 N   0  0  0  0  0  0
   -1.9221   -1.5899    0.0000 R   0  0  0  0  0  0
   -1.2601    1.5489    0.0000 H   0  0  0  0  0  0
   -1.3331    1.2749    0.0000 N   0  0  0  0  0  0
    1.3428    1.2749    0.0000 N   0  0  0  0  0  0
    1.9318    0.8469    0.0000 C   0  0  0  0  0  0
    1.7068    0.1529    0.0000 C   0  0  0  0  0  0
    0.9778    0.1529    0.0000 C   0  0  0  0  0  0
    0.7528    0.8469    0.0000 C   0  0  0  0  0  0
   -0.7431    0.8469    0.0000 C   0  0  0  0  0  0
   -0.9681    0.1529    0.0000 C   0  0  0  0  0  0
   -1.6981    0.1529    0.0000 C   0  0  0  0  0  0
   -1.9231    0.8469    0.0000 C   0  0  0  0  0  0
   -3.0821    0.8469    0.0000 C   0  0  0  0  0  0
   -3.3081    0.1529    0.0000 C   0  0  0  0  0  0
   -4.0371    0.1529    0.0000 C   0  0  0  0  0  0
   -4.2621    0.8469    0.0000 C   0  0  0  0  0  0
   -0.5691   -0.5380    0.0000 O   0  0  0  0  0  0
    0.1608   -0.5379    0.0000 C   0  0  0  0  0  0
    0.0418    0.8469    0.0000 C   0  0  0  0  0  0
    1.9768   -0.5380    0.0000 C   0  0  0  0  0  0
    2.6984   -0.6478    0.0000 C   0  0  0  0  0  0
    3.1545   -0.0778    0.0000 C   0  0  0  0  0  0
    3.8761   -0.1877    0.0000 C   0  0  0  0  0  0
    4.3321    0.3823    0.0000 C   0  0  0  0  0  0
    2.6638    1.0429    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
A    3
Prodigiosin
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  19  20
M  SBL   1  1  18
M  SMT   1 OMe
M  SBV   1  18   -0.3989    0.6910
M  SAL   2  1  21
M  SBL   2  2  14  16
M  SMT   2 CH
M  SBV   2  14    0.7109    0.0000
M  SBV   2  16   -0.7850    0.0000
M  SAL   3  5  22  23  24  25  26
M  SBL   3  1  12
M  SMT   3 (CH2)4Me
M  SBV   3  12   -0.2699    0.6910
M  SAL   4  1  27
M  SBL   4  1  10
M  SMT   4 Me
M  SBV   4  10   -0.7320   -0.1960
M  END
>  <NSC>
47147

>  <STRCTYPE>
K

>  <STRC>

$$$$$
47438
  Kekule  10110113552D

 32 35  0  0  0  0             26 V2000
   -3.1759   -1.2330    0.0000 O   0  0  0  0  0  0
   -0.6509   -0.5450    0.0000 F   0  0  0  0  0  0
   -0.0149    0.5149    0.0000 H   0  0  0  0  0  0
    0.6210   -0.5450    0.0000 H   0  0  0  0  0  0
    1.2550    1.3249    0.0000 C   0  0  0  0  0  0
    1.8870    0.9599    0.0000 C   0  0  0  0  0  0
    0.6210    0.9589    0.0000 C   0  0  0  0  0  0
   -0.0149    1.3259    0.0000 C   0  0  0  0  0  0
   -0.6509    0.9589    0.0000 C   0  0  0  0  0  0
    1.8870    0.2249    0.0000 C   0  0  0  0  0  0
    0.6210    0.2249    0.0000 C   0  0  0  0  0  0
   -0.6509    0.2249    0.0000 C   0  0  0  0  0  0
   -0.0149   -0.1430    0.0000 C   0  0  0  0  0  0
   -1.2869   -0.1430    0.0000 C   0  0  0  0  0  0
   -1.9229    0.2249    0.0000 C   0  0  0  0  0  0
   -2.5589   -0.1430    0.0000 C   0  0  0  0  0  0
   -0.0149   -0.8770    0.0000 C   0  0  0  0  0  0
   -1.2869   -0.8770    0.0000 C   0  0  0  0  0  0
   -2.5589   -0.8770    0.0000 C   0  0  0  0  0  0
   -0.6509   -1.2439    0.0000 C   0  0  0  0  0  0
   -1.9229   -1.2439    0.0000 C   0  0  0  0  0  0
   -1.2349    1.2969    0.0000 O   0  0  0  0  0  0
   -1.2869    0.5349    0.0000 C   0  0  0  0  0  0
   -0.6509   -2.0449    0.0000 C   0  0  0  0  0  0
    0.6210    1.6539    0.0000 C   0  0  0  0  0  0
    1.2550    2.0049    0.0000 C   0  0  0  0  0  0
    1.8958    2.3749    0.0000 O   0  0  0  0  0  0
    0.6141    2.3750    0.0000 C   0  0  0  0  0  0
    1.9950    1.3249    0.0000 O   0  0  0  0  0  0
    2.3649    1.9658    0.0000 C   0  0  0  0  0  0
    3.1049    1.9658    0.0000 O   0  0  0  0  0  0
    1.9950    2.6067    0.0000 C   0  0  0  0  0  0
  1 19  2  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  1  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  1  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  22
M  SBL   1  1  15
M  SMT   1 HO
M  SBV   1  15    0.5839   -0.3380
M  SAL   2  1  23
M  SBL   2  1  23
M  SMT   2 Me
M  SBV   2  23    0.0000   -0.6780
M  SAL   3  1  24
M  SBL   3  1  30
M  SMT   3 Me
M  SBV   3  30    0.0000    0.8010
M  SAL   4  1  25
M  SBL   4  1  12
M  SMT   4 Me
M  SBV   4  12    0.0000   -0.6949
M  SAL   5  3  26  27  28
M  SBL   5  1   7
M  SMT   5 Ac
M  SBV   5   7    0.0000   -0.6800
M  SAL   6  4  29  30  31  32
M  SBL   6  1   8
M  SMT   6 OAc
M  SBV   6   8   -0.7400    0.0000
M  END
>  <NSC>
47438

>  <STRCTYPE>
K

>  <STRC>

$$$$$
48151
  Kekule  10110113552D

 31 33  0  0  0  0             24 V2000
    0.2280    2.4649    0.0000 C   0  0  0  0  0  0
   -0.4079    2.0969    0.0000 C   0  0  0  0  0  0
    0.8640    2.0969    0.0000 C   0  0  0  0  0  0
    0.8640    1.3629    0.0000 C   0  0  0  0  0  0
   -0.4079    1.3629    0.0000 C   0  0  0  0  0  0
    0.2280    0.9959    0.0000 C   0  0  0  0  0  0
    2.1549    0.6709    0.0000 C   0  0  0  0  0  0
    2.7910    0.3039    0.0000 C   0  0  0  0  0  0
    1.5190    0.3039    0.0000 C   0  0  0  0  0  0
    2.7910   -0.4299    0.0000 C   0  0  0  0  0  0
    1.5190   -0.4299    0.0000 C   0  0  0  0  0  0
    2.1549   -0.7980    0.0000 C   0  0  0  0  0  0
   -1.9419    0.6709    0.0000 C   0  0  0  0  0  0
   -1.3059    0.3039    0.0000 C   0  0  0  0  0  0
   -2.5780    0.3039    0.0000 C   0  0  0  0  0  0
   -1.3059   -0.4299    0.0000 C   0  0  0  0  0  0
   -2.5780   -0.4299    0.0000 C   0  0  0  0  0  0
   -1.9419   -0.7980    0.0000 C   0  0  0  0  0  0
   -1.9419    1.3019    0.0000 O   0  0  0  0  0  0
   -1.9419   -1.5489    0.0000 C   0  0  0  0  0  0
   -2.6819   -1.5489    0.0000 C   0  0  0  0  0  0
   -1.2020   -1.5489    0.0000 C   0  0  0  0  0  0
   -1.9420   -2.2889    0.0000 C   0  0  0  0  0  0
   -0.5719    0.3039    0.0000 C   0  0  0  0  0  0
   -0.2020    0.9448    0.0000 N   0  0  0  0  0  0
   -0.6450    1.5375    0.0000 C   0  0  0  0  0  0
    2.1549   -1.5489    0.0000 C   0  0  0  0  0  0
    1.4149   -1.5489    0.0000 C   0  0  0  0  0  0
    2.8949   -1.5489    0.0000 C   0  0  0  0  0  0
    2.1549   -2.2889    0.0000 C   0  0  0  0  0  0
    2.1549    1.3019    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  19
M  SBL   1  1  19
M  SMT   1 OH
M  SBV   1  19    0.0000   -0.6310
M  SAL   2  4  20  21  22  23
M  SBL   2  1  25
M  SMT   2 Bu~t
M  SBV   2  25    0.0000    0.7509
M  SAL   3  3  24  25  26
M  SBL   3  3  21   7  13
M  SMT   3 CH2NCH2
M  SBV   3  21   -0.7340    0.0000
M  SBV   3   7    0.4300    0.0511
M  SBV   3  13    2.1640   -1.2335
M  SAL   4  4  27  28  29  30
M  SBL   4  1  16
M  SMT   4 Bu~t
M  SBV   4  16    0.0000    0.7509
M  SAL   5  1  31
M  SBL   5  1  10
M  SMT   5 OH
M  SBV   5  10    0.0000   -0.6310
M  END
>  <NSC>
48151

>  <STRCTYPE>
K

>  <STRC>

$$$$$
49660
  Kekule  10110113552D

 17 19  0  0  0  0             16 V2000
   -2.2949    0.9330    0.0000 S   0  0  0  0  0  0
   -2.1649   -1.5749    0.0000 Cl  0  5  0  0  0  0
    1.5849    0.2279    0.0000 N   0  0  0  0  0  0
    1.9549    1.5980    0.0000 N   0  0  0  0  0  0
    2.6949    0.8680    0.0000 N   0  0  0  0  0  0
    2.5650    1.4680    0.0000 C   0  0  0  0  0  0
    1.3249    1.2280    0.0000 C   0  0  0  0  0  0
    1.5849    0.9679    0.0000 C   0  0  0  0  0  0
   -1.6959    0.4979    0.0000 C   0  0  0  0  0  0
   -1.9249   -0.2049    0.0000 C   0  0  0  0  0  0
   -2.6649   -0.2049    0.0000 C   0  0  0  0  0  0
   -2.8929    0.4979    0.0000 C   0  0  0  0  0  0
    2.0650    0.4979    0.0000 C   0  0  0  0  0  0
    2.3250    0.2279    0.0000 C   0  0  0  0  0  0
    0.9549   -0.1420    0.0000 C   0  0  0  0  0  0
   -0.9249    0.4979    0.0000 C   0  0  0  0  0  0
    1.3249    0.4979    0.0000 N   0  3  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  1   2  -1
M  CHG  1  17   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  16
M  SBL   1  2  14  19
M  SMT   1 CH2
M  SBV   1  14   -0.7709    0.0000
M  SBV   1  19    2.2500    0.0000
M  SAL   2  1  17
M  SBL   2  4  12  17  18  19
M  SMT   2 N+
M  SBV   2  12    0.0000    0.7300
M  SBV   2  17    0.7400    0.0000
M  SBV   2  18   -0.3700   -0.6399
M  SBV   2  19   -2.2500    0.0000
M  END
>  <NSC>
49660

>  <STRCTYPE>
K

>  <STRC>

$$$$$
49842
  Kekule  10110113552D

 67 74  0  0  0  0             41 V2000
   -2.1479    1.0993    0.0000 N   0  0  0  0  0  0
   -2.1479    0.7293    0.0000 H   0  0  0  0  0  0
   -1.2139   -2.2306    0.0000 N   0  0  0  0  0  0
   -0.9060    3.3123    0.0000 N   0  0  0  0  0  0
   -0.5799   -2.6516    0.0000 H   0  0  0  0  0  0
    0.0310   -0.0206    0.0000 N   0  0  0  0  0  0
    0.0310   -1.5506    0.0000 H   0  0  0  0  0  0
   -0.2709    3.6783    0.0000 C   0  0  0  0  0  0
    0.3640    3.3123    0.0000 C   0  0  0  0  0  0
    0.3640    2.5783    0.0000 C   0  0  0  0  0  0
   -0.2709    2.2123    0.0000 C   0  0  0  0  0  0
   -0.2709    1.4573    0.0000 C   0  0  0  0  0  0
   -0.8860    1.1023    0.0000 C   0  0  0  0  0  0
   -1.5149    1.4653    0.0000 C   0  0  0  0  0  0
   -2.1459    3.3123    0.0000 C   0  0  0  0  0  0
   -2.1459    2.5663    0.0000 C   0  0  0  0  0  0
   -1.5149    2.2023    0.0000 C   0  0  0  0  0  0
   -2.7860    2.2023    0.0000 C   0  0  0  0  0  0
   -3.4219    2.5683    0.0000 C   0  0  0  0  0  0
   -4.0569    2.2023    0.0000 C   0  0  0  0  0  0
   -2.7860    1.4683    0.0000 C   0  0  0  0  0  0
   -4.0569    1.4683    0.0000 C   0  0  0  0  0  0
   -3.4219    1.1023    0.0000 C   0  0  0  0  0  0
    0.6660    0.3453    0.0000 C   0  0  0  0  0  0
    1.3010   -0.0206    0.0000 C   0  0  0  0  0  0
    1.3010   -0.7546    0.0000 C   0  0  0  0  0  0
    0.6660   -1.1206    0.0000 C   0  0  0  0  0  0
    0.0310   -0.7546    0.0000 C   0  0  0  0  0  0
   -1.2389   -0.0206    0.0000 C   0  0  0  0  0  0
   -1.2389   -0.7496    0.0000 C   0  0  0  0  0  0
   -0.5799   -1.1306    0.0000 C   0  0  0  0  0  0
    0.6910   -1.8646    0.0000 C   0  0  0  0  0  0
   -0.5799   -1.8646    0.0000 C   0  0  0  0  0  0
   -1.8489   -1.1306    0.0000 C   0  0  0  0  0  0
   -2.4839   -0.7646    0.0000 C   0  0  0  0  0  0
   -3.1199   -1.1306    0.0000 C   0  0  0  0  0  0
   -1.8489   -1.8646    0.0000 C   0  0  0  0  0  0
   -3.1199   -1.8646    0.0000 C   0  0  0  0  0  0
    0.0560   -2.2306    0.0000 C   0  0  0  0  0  0
   -2.4839   -2.2306    0.0000 C   0  0  0  0  0  0
   -0.9060    2.5783    0.0000 C   0  0  0  0  0  0
   -3.7649   -2.2366    0.0000 O   0  0  0  0  0  0
   -4.4056   -1.8663    0.0000 C   0  0  0  0  0  0
   -1.2139   -3.0206    0.0000 C   0  0  0  0  0  0
   -0.3409    0.5563    0.0000 C   0  0  0  0  0  0
    0.3739    0.7472    0.0000 O   0  0  0  0  0  0
   -0.5331   -0.1582    0.0000 O   0  0  0  0  0  0
   -1.2481   -0.3490    0.0000 C   0  0  0  0  0  0
   -0.2070   -3.2116    0.0000 O   0  0  0  0  0  0
    0.5579   -3.1006    0.0000 C   0  0  0  0  0  0
    1.2979   -3.1008    0.0000 O   0  0  0  0  0  0
    0.1878   -3.7413    0.0000 O   0  0  0  0  0  0
   -0.5521   -3.7411    0.0000 C   0  0  0  0  0  0
    1.0410    2.9203    0.0000 C   0  0  0  0  0  0
    1.6823    3.2895    0.0000 C   0  0  0  0  0  0
    1.0779    3.7243    0.0000 O   0  0  0  0  0  0
    1.3590   -2.2506    0.0000 O   0  0  0  0  0  0
    1.9999   -1.8808    0.0000 C   0  0  0  0  0  0
    2.6407   -2.2510    0.0000 O   0  0  0  0  0  0
    2.0002   -1.1408    0.0000 C   0  0  0  0  0  0
    1.3070   -1.4916    0.0000 C   0  0  0  0  0  0
    0.9376   -0.8503    0.0000 C   0  0  0  0  0  0
    3.2249    0.7213    0.0000 S   0  0  0  0  0  0
    3.2250    1.4613    0.0000 O   0  0  0  0  0  0
    2.4849    0.7213    0.0000 O   0  0  0  0  0  0
    3.2249   -0.0186    0.0000 O   0  0  0  0  0  0
    3.9649    0.7213    0.0000 O   0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  3 33  1  0  0  0  0
  3 37  1  0  0  0  0
  3 44  1  0  0  0  0
 41  4  1  6  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
 33  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  6 28  1  0  0  0  0
 28  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 54  1  6  0  0  0
  9 56  1  1  0  0  0
 10 11  1  0  0  0  0
 11 41  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  6  0  0  0
 13 14  1  0  0  0  0
 13 45  1  1  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 61  1  6  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 39  1  0  0  0  0
 32 57  1  1  0  0  0
 33 39  1  0  0  0  0
 34 37  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 38 42  1  0  0  0  0
 39 49  1  1  0  0  0
 39 50  1  6  0  0  0
 42 43  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  2  42  43
M  SBL   1  1  56
M  SMT   1 MeO
M  SBV   1  56    0.6449    0.3719
M  SAL   2  1  44
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6    0.0000    0.7899
M  SAL   3  4  45  46  47  48
M  SBL   3  1  25
M  SMT   3 C(O)OMe
M  SBV   3  25   -0.5450    0.5460
M  SAL   4  1  49
M  SBL   4  1  57
M  SMT   4 HO
M  SBV   4  57    0.2630    0.9809
M  SAL   5  4  50  51  52  53
M  SBL   5  1  58
M  SMT   5 C(O)OMe
M  SBV   5  58   -0.5019    0.8700
M  SAL   6  2  54  55
M  SBL   6  1  17
M  SMT   6 Et
M  SBV   6  17   -0.6770    0.3919
M  SAL   7  1  56
M  SBL   7  1  18
M  SMT   7 OH
M  SBV   7  18   -0.7139   -0.4120
M  SAL   8  4  57  58  59  60
M  SBL   8  1  48
M  SMT   8 OAc
M  SBV   8  48   -0.6679    0.3859
M  SAL   9  2  61  62
M  SBL   9  1  41
M  SMT   9 Et
M  SBV   9  41   -0.6409    0.3709
M  SAL  10  5  63  64  65  66  67
M  SMT  10 H2SO4
M  END
>  <NSC>
49842

>  <STRCTYPE>
K

>  <STRC>

$$$$$
51148
  Kekule  10110113552D

  3  2  0  0  0  0              4 V2000
   -0.5249   -0.0199    0.0000 Cd  0  0  0  0  0  0
   -1.0249    0.8460    0.0000 Cl  0  0  0  0  0  0
    0.4749   -0.0199    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3   1   2   3
M  SMT   1 CdCl2
M  END
>  <NSC>
51148

>  <STRCTYPE>
K

>  <STRC>

$$$$$
51812
  Kekule  10110113552D

 33 35  0  0  0  0             29 V2000
   -2.0910   -1.4945    0.0000 O   0  0  0  0  0  0
   -1.4509    1.0854    0.0000 H   0  0  0  0  0  0
   -0.1700    1.0864    0.0000 H   0  0  0  0  0  0
    0.4699   -1.4955    0.0000 O   0  0  0  0  0  0
    0.4699    0.7454    0.0000 C   0  0  0  0  0  0
   -0.1700    0.3754    0.0000 C   0  0  0  0  0  0
    1.1110    0.3754    0.0000 C   0  0  0  0  0  0
   -0.8100    0.7454    0.0000 C   0  0  0  0  0  0
   -1.4509    0.3754    0.0000 C   0  0  0  0  0  0
   -2.0910    0.7454    0.0000 C   0  0  0  0  0  0
   -2.7309    0.3754    0.0000 C   0  0  0  0  0  0
   -3.3719    0.7454    0.0000 C   0  0  0  0  0  0
   -4.0120    0.3754    0.0000 C   0  0  0  0  0  0
    1.1110   -0.3635    0.0000 C   0  0  0  0  0  0
   -0.1700   -0.3635    0.0000 C   0  0  0  0  0  0
   -1.4509   -0.3635    0.0000 C   0  0  0  0  0  0
   -2.7309   -0.3635    0.0000 C   0  0  0  0  0  0
   -4.0120   -0.3635    0.0000 C   0  0  0  0  0  0
    0.4699   -0.7335    0.0000 C   0  0  0  0  0  0
   -0.8100   -0.7335    0.0000 C   0  0  0  0  0  0
   -2.0910   -0.7335    0.0000 C   0  0  0  0  0  0
   -3.3719   -0.7335    0.0000 C   0  0  0  0  0  0
   -3.3719   -1.4945    0.0000 O   0  0  0  0  0  0
   -0.8100   -1.4945    0.0000 O   0  0  0  0  0  0
   -0.1700   -1.1255    0.0000 O   0  0  0  0  0  0
    0.4699    1.4564    0.0000 N   0  0  0  0  0  0
    1.1108    1.8264    0.0000 C   0  0  0  0  0  0
   -0.1708    1.8265    0.0000 C   0  0  0  0  0  0
    1.7570   -0.7375    0.0000 C   0  0  0  0  0  0
    2.3983   -0.3682    0.0000 O   0  0  0  0  0  0
    1.7561   -1.4774    0.0000 N   0  0  0  0  0  0
    1.7129    0.7234    0.0000 O   0  0  0  0  0  0
    3.8199    0.1954    0.0000 Cl  0  5  0  0  0  0
  1 21  2  0  0  0  0
  9  2  1  6  0  0  0
  6  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  1  33  -1
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  23
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.0000    0.7610
M  SAL   2  1  24
M  SBL   2  1  30
M  SMT   2 HO
M  SBV   2  30    0.0000    0.7610
M  SAL   3  1  25
M  SBL   3  1  24
M  SMT   3 OH
M  SBV   3  24    0.0000    0.7620
M  SAL   4  3  26  27  28
M  SBL   4  1   7
M  SMT   4 NMe2
M  SBV   4   7    0.0000   -0.7109
M  SAL   5  3  29  30  31
M  SBL   5  1  21
M  SMT   5 CONH2
M  SBV   5  21   -0.6459    0.3740
M  SAL   6  1  32
M  SBL   6  1  11
M  SMT   6 OH
M  SBV   6  11   -0.6019   -0.3480
M  SAL   7  1  33
M  SMT   7 HCl
M  END
>  <NSC>
51812

>  <STRCTYPE>
K

>  <STRC>

$$$$$
52141
  Kekule  10110113552D

 60 64  0  0  0  0             34 V2000
   -4.9054    0.6449    0.0000 O   0  0  0  0  0  0
   -3.8554    0.0049    0.0000 O   0  0  0  0  0  0
   -3.0654    0.5049    0.0000 H   0  0  0  0  0  0
   -3.0654   -0.5450    0.0000 H   0  0  0  0  0  0
   -2.4554    0.9350    0.0000 O   0  0  0  0  0  0
   -2.4554   -0.8650    0.0000 O   0  0  0  0  0  0
   -1.7954    0.5049    0.0000 H   0  0  0  0  0  0
   -1.7954   -0.5450    0.0000 H   0  0  0  0  0  0
   -0.5554   -2.0249    0.0000 O   0  0  0  0  0  0
    0.0845    0.9350    0.0000 O   0  0  0  0  0  0
    0.1045   -0.8349    0.0000 O   0  0  0  0  0  0
    0.7145    1.9850    0.0000 O   0  0  0  0  0  0
    2.0045   -0.5450    0.0000 H   0  0  0  0  0  0
    2.0045    0.5049    0.0000 H   0  0  0  0  0  0
    2.6445   -0.8349    0.0000 O   0  0  0  0  0  0
    2.6145    0.9350    0.0000 O   0  0  0  0  0  0
    3.2745   -0.5450    0.0000 H   0  0  0  0  0  0
    3.2745    0.5049    0.0000 H   0  0  0  0  0  0
    3.9944    0.0350    0.0000 O   0  0  0  0  0  0
    5.1254   -0.6250    0.0000 O   0  0  0  0  0  0
    3.2745    2.0349    0.0000 C   0  0  0  0  0  0
    3.2745    1.3049    0.0000 C   0  0  0  0  0  0
    2.0045    2.0349    0.0000 C   0  0  0  0  0  0
    2.0045    1.3049    0.0000 C   0  0  0  0  0  0
    3.9944    1.3049    0.0000 C   0  0  0  0  0  0
    4.3845    0.6649    0.0000 C   0  0  0  0  0  0
    1.3445    0.9350    0.0000 C   0  0  0  0  0  0
    0.7145    1.3049    0.0000 C   0  0  0  0  0  0
   -1.7954    2.0349    0.0000 C   0  0  0  0  0  0
   -1.7954    1.3049    0.0000 C   0  0  0  0  0  0
   -3.0654    2.0349    0.0000 C   0  0  0  0  0  0
   -3.0654    1.3049    0.0000 C   0  0  0  0  0  0
   -1.1854    0.9350    0.0000 C   0  0  0  0  0  0
   -0.5254    1.3049    0.0000 C   0  0  0  0  0  0
   -3.8254    1.3049    0.0000 C   0  0  0  0  0  0
   -4.1654    0.6449    0.0000 C   0  0  0  0  0  0
    4.3845   -0.6250    0.0000 C   0  0  0  0  0  0
    3.9944   -1.2350    0.0000 C   0  0  0  0  0  0
    3.2745   -1.2350    0.0000 C   0  0  0  0  0  0
    3.2745   -1.9649    0.0000 C   0  0  0  0  0  0
    2.0045   -1.9649    0.0000 C   0  0  0  0  0  0
    1.3445   -0.8650    0.0000 C   0  0  0  0  0  0
    0.7145   -1.2350    0.0000 C   0  0  0  0  0  0
    2.0045   -1.2350    0.0000 C   0  0  0  0  0  0
   -4.1654   -0.5949    0.0000 C   0  0  0  0  0  0
   -3.8254   -1.2350    0.0000 C   0  0  0  0  0  0
   -3.0654   -1.2350    0.0000 C   0  0  0  0  0  0
   -3.0654   -1.9649    0.0000 C   0  0  0  0  0  0
   -1.7954   -1.9649    0.0000 C   0  0  0  0  0  0
   -1.7954   -1.2350    0.0000 C   0  0  0  0  0  0
   -1.1854   -0.8650    0.0000 C   0  0  0  0  0  0
   -0.5554   -1.2350    0.0000 C   0  0  0  0  0  0
   -4.9054   -0.5949    0.0000 C   0  0  0  0  0  0
   -4.1564    1.8789    0.0000 C   0  0  0  0  0  0
   -1.1854   -0.1749    0.0000 C   0  0  0  0  0  0
   -0.5254    1.9859    0.0000 C   0  0  0  0  0  0
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    4.3865   -1.9140    0.0000 C   0  0  0  0  0  0
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  1 36  2  0  0  0  0
  2 36  1  0  0  0  0
  2 45  1  0  0  0  0
 32  3  1  6  0  0  0
 47  4  1  1  0  0  0
  5 30  1  0  0  0  0
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  6 47  1  0  0  0  0
  6 50  1  0  0  0  0
 30  7  1  6  0  0  0
 50  8  1  1  0  0  0
  9 52  2  0  0  0  0
 10 28  1  0  0  0  0
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 44 13  1  6  0  0  0
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 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 39 17  1  6  0  0  0
 22 18  1  1  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 58  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 56  1  6  0  0  0
 35 36  1  0  0  0  0
 35 54  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 59  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 45 53  1  1  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  53
M  SBL   1  1  57
M  SMT   1 Me
M  SBV   1  57    0.7400    0.0000
M  SAL   2  1  54
M  SBL   2  1  46
M  SMT   2 Me
M  SBV   2  46    0.3309   -0.5739
M  SAL   3  1  55
M  SBL   3  1  64
M  SMT   3 Me
M  SBV   3  64    0.0000   -0.6899
M  SAL   4  1  56
M  SBL   4  1  44
M  SMT   4 Me
M  SBV   4  44    0.0000   -0.6809
M  SAL   5  1  57
M  SBL   5  1  55
M  SMT   5 Me
M  SBV   5  55    0.0000    0.7899
M  SAL   6  1  58
M  SBL   6  1  37
M  SMT   6 Me
M  SBV   6  37    0.0000    0.7999
M  SAL   7  1  59
M  SBL   7  1  49
M  SMT   7 Me
M  SBV   7  49   -0.3920    0.6790
M  SAL   8  1  60
M  SBL   8  1  35
M  SMT   8 Me
M  SBV   8  35   -0.7400    0.0000
M  END
>  <NSC>
52141

>  <STRCTYPE>
K

>  <STRC>

$$$$$
53908
  Kekule  10110113552D

 25 27  0  0  0  0             18 V2000
   -0.4565   -0.9040    0.0000 O   0  0  0  0  0  0
   -0.4565    1.2829    0.0000 O   0  0  0  0  0  0
    1.5174    1.2829    0.0000 C   0  0  0  0  0  0
    2.1554    0.9139    0.0000 C   0  0  0  0  0  0
    0.8784    0.9139    0.0000 C   0  0  0  0  0  0
    2.1554    0.1769    0.0000 C   0  0  0  0  0  0
    0.8784    0.1769    0.0000 C   0  0  0  0  0  0
    0.1824    0.9139    0.0000 C   0  0  0  0  0  0
    0.1824    0.1769    0.0000 C   0  0  0  0  0  0
    1.5174   -0.1920    0.0000 C   0  0  0  0  0  0
   -0.4565   -0.1920    0.0000 C   0  0  0  0  0  0
   -1.0945    0.1769    0.0000 C   0  0  0  0  0  0
   -1.7335    1.2829    0.0000 C   0  0  0  0  0  0
   -1.0945    0.9139    0.0000 C   0  0  0  0  0  0
   -2.3715    0.9139    0.0000 C   0  0  0  0  0  0
   -2.3715    0.1769    0.0000 C   0  0  0  0  0  0
   -1.7335   -0.1920    0.0000 C   0  0  0  0  0  0
   -2.9785    1.2639    0.0000 O   0  0  0  0  0  0
   -3.6191    0.8936    0.0000 C   0  0  0  0  0  0
   -3.0095   -0.1910    0.0000 O   0  0  0  0  0  0
   -3.6502    0.1792    0.0000 C   0  0  0  0  0  0
   -1.7335   -0.9040    0.0000 O   0  0  0  0  0  0
   -1.0926   -1.2739    0.0000 C   0  0  0  0  0  0
    2.8334   -0.2150    0.0000 O   0  0  0  0  0  0
    3.4745    0.1546    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 MeO
M  SBV   1  20    0.6070   -0.3499
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2 MeO
M  SBV   2  22    0.6380    0.3679
M  SAL   3  2  22  23
M  SBL   3  1  23
M  SMT   3 MeO
M  SBV   3  23    0.0000    0.7120
M  SAL   4  2  24  25
M  SBL   4  1  10
M  SMT   4 OMe
M  SBV   4  10   -0.6779    0.3919
M  END
>  <NSC>
53908

>  <STRCTYPE>
K

>  <STRC>

$$$$$
54297
  Kekule  10110113552D

 11 12  0  0  0  0              6 V2000
   -0.7960   -0.5600    0.0000 S   0  0  0  0  0  0
   -0.4289    0.5699    0.0000 N   0  0  0  0  0  0
    1.5509    0.5699    0.0000 S   0  0  0  0  0  0
    2.1459    0.1389    0.0000 C   0  0  0  0  0  0
    1.9189   -0.5600    0.0000 C   0  0  0  0  0  0
    1.1839   -0.5600    0.0000 C   0  0  0  0  0  0
    0.9570    0.1389    0.0000 C   0  0  0  0  0  0
    0.1660    0.1389    0.0000 C   0  0  0  0  0  0
   -0.0610   -0.5600    0.0000 C   0  0  0  0  0  0
   -1.0229    0.1389    0.0000 C   0  0  0  0  0  0
   -1.6660    0.3109    0.0000 N   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  11
M  SBL   1  1  12
M  SMT   1 H2N
M  SBV   1  12    0.6430   -0.1719
M  END
>  <NSC>
54297

>  <STRCTYPE>
K

>  <STRC>

$$$$$
54650
  Kekule  10110113552D

 19 21  0  0  0  0              6 V2000
    0.2270    1.0844    0.0000 O   0  0  0  0  0  0
    0.2270   -1.1005    0.0000 O   0  0  0  0  0  0
    2.7899   -0.0195    0.0000 N   0  0  0  0  0  0
    2.1529    1.0844    0.0000 C   0  0  0  0  0  0
    1.5149    0.7164    0.0000 C   0  0  0  0  0  0
    2.7899    0.7164    0.0000 C   0  0  0  0  0  0
    1.5149   -0.0195    0.0000 C   0  0  0  0  0  0
    0.8650    0.7164    0.0000 C   0  0  0  0  0  0
    0.8650   -0.0195    0.0000 C   0  0  0  0  0  0
    2.1529   -0.3875    0.0000 C   0  0  0  0  0  0
    0.2270   -0.3875    0.0000 C   0  0  0  0  0  0
   -0.4099   -0.0195    0.0000 C   0  0  0  0  0  0
   -1.0469    1.0844    0.0000 C   0  0  0  0  0  0
   -1.6849    0.7164    0.0000 C   0  0  0  0  0  0
   -0.4099    0.7164    0.0000 C   0  0  0  0  0  0
   -1.6849   -0.0195    0.0000 C   0  0  0  0  0  0
   -1.0469   -0.3875    0.0000 C   0  0  0  0  0  0
   -2.3239   -0.3885    0.0000 O   0  0  0  0  0  0
   -2.9648   -0.0185    0.0000 C   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1 MeO
M  SBV   1  20    0.6389    0.3689
M  END
>  <NSC>
54650

>  <STRCTYPE>
K

>  <STRC>

$$$$$
56544
  Kekule  10110113552D

 16 18  0  0  0  0              7 V2000
   -0.7839    0.8110    0.0000 O   0  0  0  0  0  0
    0.4460   -0.8680    0.0000 O   0  0  0  0  0  0
    2.1860    0.8549    0.0000 S   0  0  0  0  0  0
   -2.0539    0.8110    0.0000 C   0  0  0  0  0  0
   -1.4139    0.4410    0.0000 C   0  0  0  0  0  0
   -2.6939    0.4410    0.0000 C   0  0  0  0  0  0
   -1.4139   -0.2980    0.0000 C   0  0  0  0  0  0
   -2.6939   -0.2980    0.0000 C   0  0  0  0  0  0
   -0.1239   -0.2980    0.0000 C   0  0  0  0  0  0
   -0.1239    0.4210    0.0000 C   0  0  0  0  0  0
   -2.0539   -0.6669    0.0000 C   0  0  0  0  0  0
    2.7839    0.4210    0.0000 C   0  0  0  0  0  0
    2.5559   -0.2819    0.0000 C   0  0  0  0  0  0
    1.8170   -0.2819    0.0000 C   0  0  0  0  0  0
    1.5880    0.4210    0.0000 C   0  0  0  0  0  0
    0.6160    0.4210    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  16
M  SBL   1  2  14  18
M  SMT   1 CH
M  SBV   1  14   -0.7400    0.0000
M  SBV   1  18    0.9720    0.0000
M  END
>  <NSC>
56544

>  <STRCTYPE>
K

>  <STRC>

$$$$$
56737
  Kekule  10110113552D

 31 32  0  0  0  0             25 V2000
    4.5795    1.3759    0.0000 C   0  0  0  0  0  0
    3.9425    1.0089    0.0000 C   0  0  0  0  0  0
    5.2165    1.0089    0.0000 C   0  0  0  0  0  0
    5.2165    0.2739    0.0000 C   0  0  0  0  0  0
    3.9425    0.2739    0.0000 C   0  0  0  0  0  0
    4.5795   -0.0940    0.0000 C   0  0  0  0  0  0
   -5.1684    1.3759    0.0000 C   0  0  0  0  0  0
   -5.8054    1.0089    0.0000 C   0  0  0  0  0  0
   -4.5314    1.0089    0.0000 C   0  0  0  0  0  0
   -4.5314    0.2739    0.0000 C   0  0  0  0  0  0
   -5.8054    0.2739    0.0000 C   0  0  0  0  0  0
   -5.1684   -0.0940    0.0000 C   0  0  0  0  0  0
   -5.1684   -0.8340    0.0000 O   0  0  0  0  0  0
   -4.5275   -1.2039    0.0000 C   0  0  0  0  0  0
   -3.7684    1.0089    0.0000 C   0  0  0  0  0  0
   -2.9684    1.0089    0.0000 N   0  0  0  0  0  0
   -2.5984    1.6498    0.0000 N   0  0  0  0  0  0
   -1.8584    1.6498    0.0000 C   0  0  0  0  0  0
   -1.4884    2.2907    0.0000 O   0  0  0  0  0  0
   -1.4884    1.0089    0.0000 C   0  0  0  0  0  0
   -0.7484    1.0089    0.0000 C   0  0  0  0  0  0
   -1.8584    0.3681    0.0000 S   0  0  0  0  0  0
   -2.5984    0.3681    0.0000 C   0  0  0  0  0  0
   -2.9684   -0.2727    0.0000 C   0  0  0  0  0  0
   -2.2284   -0.2727    0.0000 C   0  0  0  0  0  0
   -1.4884   -0.2727    0.0000 O   0  0  0  0  0  0
   -2.5984   -0.9135    0.0000 N   0  0  0  0  0  0
   -3.3384   -0.9135    0.0000 N   0  0  0  0  0  0
    2.9415    1.0089    0.0000 C   0  0  0  0  0  0
    4.5795   -0.8340    0.0000 O   0  0  0  0  0  0
    5.2204   -1.2039    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  13  14
M  SBL   1  1  16
M  SMT   1 OMe
M  SBV   1  16    0.0000    0.7400
M  SAL   2  1  15
M  SBL   2  2  13  18
M  SMT   2 CH
M  SBV   2  13   -0.7630    0.0000
M  SBV   2  18    0.7999    0.0000
M  SAL   3 13  16  17  18  19  20  21  22  23  24  25  26  27  28
M  SBL   3  2  18  31
M  SMT   3 NNHCOCHMeSCHMeCONHN
M  SBV   3  18   -0.7999    0.0000
M  SBV   3  31    6.2800    1.9225
M  SAL   4  1  29
M  SBL   4  2   4  31
M  SMT   4 CH
M  SBV   4   4    1.0010    0.0000
M  SBV   4  31   -6.2800   -1.9225
M  SAL   5  2  30  31
M  SBL   5  1   8
M  SMT   5 OMe
M  SBV   5   8    0.0000    0.7400
M  END
>  <NSC>
56737

>  <STRCTYPE>
K

>  <STRC>

$$$$$
56817
  Kekule  10110113552D

 38 41  0  0  0  0             53 V2000
   -3.8170   -1.3815    0.0000 O   0  0  0  0  0  0
    4.2929   -1.4455    0.0000 O   0  0  0  0  0  0
    3.4709    0.7734    0.0000 C   0  0  0  0  0  0
    2.8329    0.4054    0.0000 C   0  0  0  0  0  0
    4.1089    0.4054    0.0000 C   0  0  0  0  0  0
    2.1949    0.7734    0.0000 C   0  0  0  0  0  0
    1.5570    0.4054    0.0000 C   0  0  0  0  0  0
    4.1089   -0.3315    0.0000 C   0  0  0  0  0  0
    2.8329   -0.3315    0.0000 C   0  0  0  0  0  0
    1.5570   -0.3315    0.0000 C   0  0  0  0  0  0
    3.4709   -0.6995    0.0000 C   0  0  0  0  0  0
    2.1949   -0.6995    0.0000 C   0  0  0  0  0  0
   -1.4170   -0.3315    0.0000 C   0  0  0  0  0  0
   -3.3170    0.7784    0.0000 C   0  0  0  0  0  0
   -2.6789    0.4104    0.0000 C   0  0  0  0  0  0
   -2.0550    0.7734    0.0000 C   0  0  0  0  0  0
   -1.4170    0.4054    0.0000 C   0  0  0  0  0  0
   -3.9550    0.4104    0.0000 C   0  0  0  0  0  0
   -2.6789   -0.3265    0.0000 C   0  0  0  0  0  0
   -3.9550   -0.3265    0.0000 C   0  0  0  0  0  0
   -2.0550   -0.6995    0.0000 C   0  0  0  0  0  0
   -3.3170   -0.6945    0.0000 C   0  0  0  0  0  0
   -4.5380    0.7474    0.0000 O   0  0  0  0  0  0
   -4.5910   -0.6935    0.0000 O   0  0  0  0  0  0
   -2.7730    1.2134    0.0000 C   0  0  0  0  0  0
   -2.8842    1.9450    0.0000 C   0  0  0  0  0  0
   -2.1950    1.6756    0.0000 C   0  0  0  0  0  0
   -3.3170   -1.3815    0.0000 C   0  0  0  0  0  0
   -2.0550   -1.4415    0.0000 O   0  0  0  0  0  0
   -0.7829    0.7714    0.0000 C   0  0  0  0  0  0
    0.8690    0.9584    0.0000 C   0  0  0  0  0  0
    2.1949   -1.4445    0.0000 O   0  0  0  0  0  0
    3.4709   -1.4455    0.0000 C   0  0  0  0  0  0
    3.4709    1.4064    0.0000 C   0  0  0  0  0  0
    4.1118    1.7764    0.0000 C   0  0  0  0  0  0
    2.8301    1.7765    0.0000 C   0  0  0  0  0  0
    4.7220    0.7594    0.0000 O   0  0  0  0  0  0
    4.7769   -0.7175    0.0000 O   0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 33  2  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 29  1  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  1  23
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.5829   -0.3369
M  SAL   2  1  24
M  SBL   2  1  35
M  SMT   2 HO
M  SBV   2  35    0.6359    0.3669
M  SAL   3  3  25  26  27
M  SBL   3  1  25
M  SMT   3 i~Pr
M  SBV   3  25   -0.5439   -0.4350
M  SAL   4  1  28
M  SBL   4  2   1  37
M  SMT   4 CH
M  SBV   4   1   -0.5000    0.0000
M  SBV   4  37    0.0000    0.6870
M  SAL   5  1  29
M  SBL   5  1  36
M  SMT   5 OH
M  SBV   5  36    0.0000    0.7420
M  SAL   6  1  30
M  SBL   6  1  29
M  SMT   6 Me
M  SBV   6  29   -0.6340   -0.3659
M  SAL   7  1  31
M  SBL   7  1  12
M  SMT   7 Me
M  SBV   7  12    0.6879   -0.5530
M  SAL   8  1  32
M  SBL   8  1  20
M  SMT   8 HO
M  SBV   8  20    0.0000    0.7450
M  SAL   9  1  33
M  SBL   9  2   2  19
M  SMT   9 CH
M  SBV   9   2    0.8220    0.0000
M  SBV   9  19    0.0000    0.7460
M  SAL  10  3  34  35  36
M  SBL  10  1   5
M  SMT  10 Pr~i
M  SBV  10   5    0.0000   -0.6329
M  SAL  11  1  37
M  SBL  11  1   9
M  SMT  11 OH
M  SBV  11   9   -0.6130   -0.3539
M  SAL  12  1  38
M  SBL  12  1  14
M  SMT  12 OH
M  SBV  12  14   -0.6680    0.3860
M  END
>  <NSC>
56817

>  <STRCTYPE>
K

>  <STRC>

$$$$$
58514
  Kekule  10110113552D

 87 94  0  0  0  0             84 V2000
   -4.5764   -0.2920    0.0000 O   0  0  0  0  0  0
   -3.1604    4.3720    0.0000 O   0  0  0  0  0  0
   -2.6384    5.3220    0.0000 O   0  0  0  0  0  0
   -0.2054   -4.4320    0.0000 O   0  0  0  0  0  0
    1.3635   -1.3349    0.0000 O   0  0  0  0  0  0
    2.0415    3.4420    0.0000 O   0  0  0  0  0  0
    2.9355    2.0779    0.0000 O   0  0  0  0  0  0
    2.9845    6.3140    0.0000 H   0  0  0  0  0  0
    3.3284    5.7179    0.0000 C   0  0  0  0  0  0
    3.3384    4.9639    0.0000 H   0  0  0  0  0  0
    3.4584    3.2579    0.0000 O   0  0  0  0  0  0
    3.9465    4.5720    0.0000 O   0  0  0  0  0  0
    3.9465    5.3619    0.0000 C   0  0  0  0  0  0
    4.2574    6.3359    0.0000 H   0  0  0  0  0  0
    4.6015    5.7399    0.0000 C   0  0  0  0  0  0
    4.8334    4.7149    0.0000 H   0  0  0  0  0  0
    5.2195    5.3829    0.0000 C   0  0  0  0  0  0
    2.0415    5.7119    0.0000 C   0  0  0  0  0  0
    2.6795    5.3439    0.0000 C   0  0  0  0  0  0
    1.4035    5.3439    0.0000 C   0  0  0  0  0  0
    0.7665    5.6889    0.0000 C   0  0  0  0  0  0
    0.1304    5.3220    0.0000 C   0  0  0  0  0  0
   -0.5074    5.6909    0.0000 C   0  0  0  0  0  0
   -1.1454    5.3220    0.0000 C   0  0  0  0  0  0
    2.6795    4.6069    0.0000 C   0  0  0  0  0  0
    1.4035    4.6069    0.0000 C   0  0  0  0  0  0
    0.1304    4.5850    0.0000 C   0  0  0  0  0  0
   -1.1454    4.5850    0.0000 C   0  0  0  0  0  0
    2.0415    4.2389    0.0000 C   0  0  0  0  0  0
    0.7665    4.2210    0.0000 C   0  0  0  0  0  0
   -0.5074    4.2170    0.0000 C   0  0  0  0  0  0
   -2.6384    3.4689    0.0000 C   0  0  0  0  0  0
   -3.1604    2.5650    0.0000 C   0  0  0  0  0  0
   -4.2034    2.5650    0.0000 C   0  0  0  0  0  0
   -4.2034    4.3720    0.0000 C   0  0  0  0  0  0
   -4.7254    3.4689    0.0000 C   0  0  0  0  0  0
    3.4584    1.1720    0.0000 C   0  0  0  0  0  0
    2.9355    0.2659    0.0000 C   0  0  0  0  0  0
    1.8895    0.2659    0.0000 C   0  0  0  0  0  0
    1.8895    2.0779    0.0000 C   0  0  0  0  0  0
    1.3665    1.1720    0.0000 C   0  0  0  0  0  0
   -4.2034    0.3529    0.0000 C   0  0  0  0  0  0
   -4.5764    0.9990    0.0000 C   0  0  0  0  0  0
   -5.3214    0.9990    0.0000 C   0  0  0  0  0  0
   -5.6944    0.3529    0.0000 C   0  0  0  0  0  0
   -5.3214   -0.2920    0.0000 C   0  0  0  0  0  0
    1.8895   -2.2450    0.0000 C   0  0  0  0  0  0
    1.3635   -3.1560    0.0000 C   0  0  0  0  0  0
    0.3125   -3.1560    0.0000 C   0  0  0  0  0  0
    0.3125   -1.3349    0.0000 C   0  0  0  0  0  0
   -0.2134   -2.2450    0.0000 C   0  0  0  0  0  0
    0.3125   -5.3279    0.0000 C   0  0  0  0  0  0
   -0.2054   -6.2239    0.0000 C   0  0  0  0  0  0
   -1.2404   -6.2239    0.0000 C   0  0  0  0  0  0
   -1.2404   -4.4320    0.0000 C   0  0  0  0  0  0
   -1.7574   -5.3279    0.0000 C   0  0  0  0  0  0
   -5.6944   -0.4529    0.0000 O   0  0  0  0  0  0
   -4.7938   -0.9729    0.0000 C   0  0  0  0  0  0
   -4.7254    4.1640    0.0000 O   0  0  0  0  0  0
   -3.8248    4.6839    0.0000 C   0  0  0  0  0  0
   -2.9241    4.1639    0.0000 O   0  0  0  0  0  0
   -3.8248    5.7239    0.0000 C   0  0  0  0  0  0
   -5.3214    0.1770    0.0000 O   0  0  0  0  0  0
   -5.3214   -1.0829    0.0000 C   0  0  0  0  0  0
   -4.2034    5.0630    0.0000 C   0  0  0  0  0  0
   -2.0225    4.0789    0.0000 C   0  0  0  0  0  0
   -1.7574   -4.6410    0.0000 O   0  0  0  0  0  0
   -0.8568   -4.1210    0.0000 C   0  0  0  0  0  0
    0.0438   -4.6410    0.0000 O   0  0  0  0  0  0
   -0.8568   -3.0810    0.0000 C   0  0  0  0  0  0
   -1.2404   -5.1229    0.0000 C   0  0  0  0  0  0
   -1.2404   -5.7010    0.0000 C   0  0  0  0  0  0
   -1.2404   -7.0120    0.0000 O   0  0  0  0  0  0
   -0.5074    3.4420    0.0000 O   0  0  0  0  0  0
   -0.2134   -3.0250    0.0000 O   0  0  0  0  0  0
    0.3125   -0.6540    0.0000 C   0  0  0  0  0  0
    0.7665    3.4420    0.0000 O   0  0  0  0  0  0
    1.3665    0.4179    0.0000 O   0  0  0  0  0  0
    1.8895    2.7590    0.0000 C   0  0  0  0  0  0
    3.6865    7.0549    0.0000 O   0  0  0  0  0  0
    4.6910    7.3243    0.0000 C   0  0  0  0  0  0
    4.9484    6.3400    0.0000 O   0  0  0  0  0  0
    5.5845    4.7500    0.0000 O   0  0  0  0  0  0
    5.8524    5.7480    0.0000 C   0  0  0  0  0  0
    0.3125   -2.2589    0.0000 O   0  0  0  0  0  0
    1.8895    1.1529    0.0000 O   0  0  0  0  0  0
   -4.2034    3.5089    0.0000 O   0  0  0  0  0  0
  1 42  1  0  0  0  0
  1 46  1  0  0  0  0
  2 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 52  1  0  0  0  0
  4 55  1  0  0  0  0
  5 47  1  0  0  0  0
  5 50  1  0  0  0  0
  6 29  2  0  0  0  0
  7 37  1  0  0  0  0
  7 40  1  0  0  0  0
  9  8  1  1  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 80  1  6  0  0  0
 19 10  1  6  0  0  0
 25 11  1  6  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 15 14  1  6  0  0  0
 15 17  1  0  0  0  0
 15 82  1  1  0  0  0
 16 17  1  0  0  0  0
 17 83  1  1  0  0  0
 17 84  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 66  1  0  0  0  0
 30 77  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 39 86  1  0  0  0  0
 40 41  1  0  0  0  0
 40 79  1  0  0  0  0
 41 78  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 63  1  0  0  0  0
 45 46  1  0  0  0  0
 45 57  1  0  0  0  0
 46 64  1  0  0  0  0
 47 48  1  0  0  0  0
 47 86  1  0  0  0  0
 48 49  1  0  0  0  0
 49 51  1  0  0  0  0
 49 85  1  0  0  0  0
 50 51  1  0  0  0  0
 50 76  1  0  0  0  0
 51 75  1  0  0  0  0
 52 53  1  0  0  0  0
 52 85  1  0  0  0  0
 53 54  1  0  0  0  0
 54 56  1  0  0  0  0
 54 72  1  0  0  0  0
 54 73  1  0  0  0  0
 55 56  1  0  0  0  0
 55 71  1  0  0  0  0
 56 67  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 80 81  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  4  17 SUP  18 SUP  19 SUP  20 SUP
M  SAL   1  2  57  58
M  SBL   1  1  68
M  SMT   1 MeO
M  SBV   1  68    0.0000    0.8059
M  SAL   2  4  59  60  61  62
M  SBL   2  1  54
M  SMT   2 AcO
M  SBV   2  54    0.0000   -0.6949
M  SAL   3  1  63
M  SBL   3  1  66
M  SMT   3 OH
M  SBV   3  66    0.0000    0.8220
M  SAL   4  1  64
M  SBL   4  1  69
M  SMT   4 Me
M  SBV   4  69    0.0000    0.7909
M  SAL   5  1  65
M  SBL   5  1  53
M  SMT   5 Me
M  SBV   5  53    0.0000   -0.6910
M  SAL   6  1  66
M  SBL   6  1  45
M  SMT   6 Me
M  SBV   6  45    0.8770    0.5060
M  SAL   7  4  67  68  69  70
M  SBL   7  1  86
M  SMT   7 AcO
M  SBV   7  86    0.0000   -0.6869
M  SAL   8  1  71
M  SBL   8  1  85
M  SMT   8 Me
M  SBV   8  85    0.0000    0.6909
M  SAL   9  1  72
M  SBL   9  1  82
M  SMT   9 Me
M  SBV   9  82    0.0000   -0.5229
M  SAL  10  1  73
M  SBL  10  1  83
M  SMT  10 OH
M  SBV  10  83    0.0000    0.7880
M  SAL  11  1  74
M  SBL  11  1  47
M  SMT  11 OH
M  SBV  11  47    0.0000    0.7749
M  SAL  12  1  75
M  SBL  12  1  77
M  SMT  12 HO
M  SBV  12  77    0.0000    0.7799
M  SAL  13  1  76
M  SBL  13  1  76
M  SMT  13 Me
M  SBV  13  76    0.0000   -0.6809
M  SAL  14  1  77
M  SBL  14  1  46
M  SMT  14 OH
M  SBV  14  46    0.0000    0.7789
M  SAL  15  1  78
M  SBL  15  1  61
M  SMT  15 HO
M  SBV  15  61    0.0000    0.7540
M  SAL  16  1  79
M  SBL  16  1  60
M  SMT  16 Me
M  SBV  16  60    0.0000   -0.6810
M  SAL  17  2  80  81
M  SBL  17  1  17
M  SMT  17 OMe
M  SBV  17  17   -0.3580   -1.3369
M  SAL  18  1  82
M  SBL  18  1  25
M  SMT  18 OH
M  SBV  18  25   -0.3469   -0.6000
M  SAL  19  1  83
M  SBL  19  1  27
M  SMT  19 OH
M  SBV  19  27   -0.3649    0.6330
M  SAL  20  1  84
M  SBL  20  1  28
M  SMT  20 Me
M  SBV  20  28   -0.6329   -0.3649
M  END
>  <NSC>
58514

>  <STRCTYPE>
K

>  <STRC>

$$$$$
59269
  Kekule  10110113552D

 22 21  0  0  0  0              5 V2000
    7.2499    1.1160    0.0000 C   0  0  0  0  0  0
    6.7499    1.9820    0.0000 C   0  0  0  0  0  0
    5.7499    1.9820    0.0000 C   0  0  0  0  0  0
    5.2499    2.8480    0.0000 C   0  0  0  0  0  0
    4.2499    2.8480    0.0000 C   0  0  0  0  0  0
    3.7499    1.9820    0.0000 C   0  0  0  0  0  0
    2.7499    1.9820    0.0000 C   0  0  0  0  0  0
    2.2499    2.8480    0.0000 C   0  0  0  0  0  0
    1.2499    2.8480    0.0000 C   0  0  0  0  0  0
    0.7500    1.9820    0.0000 C   0  0  0  0  0  0
   -0.2500    1.9820    0.0000 C   0  0  0  0  0  0
   -0.7499    1.1160    0.0000 C   0  0  0  0  0  0
   -1.7499    1.1160    0.0000 C   0  0  0  0  0  0
   -2.2499    0.2499    0.0000 C   0  0  0  0  0  0
   -3.2499    0.2499    0.0000 C   0  0  0  0  0  0
   -3.7499   -0.6160    0.0000 C   0  0  0  0  0  0
   -4.7499   -0.6160    0.0000 O   0  0  0  0  0  0
   -5.2499   -1.4820    0.0000 C   0  0  0  0  0  0
   -6.2499   -1.4820    0.0000 C   0  0  0  0  0  0
   -6.7499   -2.3480    0.0000 O   0  0  0  0  0  0
   -6.7499   -0.6160    0.0000 C   0  0  0  0  0  0
   -7.7499   -0.6160    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  7  16  17  18  19  20  21  22
M  SMT   1 Me(CH2)15OCH2CH(OH)CH2OH
M  END
>  <NSC>
59269

>  <STRCTYPE>
K

>  <STRC>

$$$$$
60309
  Kekule  10110113552D

 22 26  0  0  0  0              1 V2000
   -0.6989    1.2834    0.0000 O   0  0  0  0  0  0
   -0.6989    0.6414    0.0000 N   0  0  0  0  0  0
   -0.6989   -0.8345    0.0000 N   0  0  0  0  0  0
   -0.6989   -1.5705    0.0000 O   0  0  0  0  0  0
    1.1510    1.7514    0.0000 C   0  0  0  0  0  0
    1.7899    1.3824    0.0000 C   0  0  0  0  0  0
    0.5120    1.3824    0.0000 C   0  0  0  0  0  0
    1.7899    0.6444    0.0000 C   0  0  0  0  0  0
    0.5310    0.6134    0.0000 C   0  0  0  0  0  0
    2.4500    0.2524    0.0000 C   0  0  0  0  0  0
    1.1510    0.2754    0.0000 C   0  0  0  0  0  0
   -0.0599    0.2724    0.0000 C   0  0  0  0  0  0
    2.4500   -0.4855    0.0000 C   0  0  0  0  0  0
    1.1720   -0.4655    0.0000 C   0  0  0  0  0  0
   -0.0599   -0.4655    0.0000 C   0  0  0  0  0  0
    1.8110   -0.8545    0.0000 C   0  0  0  0  0  0
   -2.0189    0.6414    0.0000 C   0  0  0  0  0  0
   -2.6579    0.2724    0.0000 C   0  0  0  0  0  0
   -1.3799    0.2724    0.0000 C   0  0  0  0  0  0
   -1.3799   -0.4655    0.0000 C   0  0  0  0  0  0
   -2.6579   -0.4655    0.0000 C   0  0  0  0  0  0
   -2.0189   -0.8345    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 19  2  0  0  0  0
  2 12  1  0  0  0  0
  3 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <NSC>
60309

>  <STRCTYPE>
K

>  <STRC>

$$$$$
61805
  Kekule  10110113552D

 14 16  0  0  0  0             10 V2000
   -1.0249   -0.5845    0.0000 O   0  0  0  0  0  0
    0.3349    0.9664    0.0000 O   0  0  0  0  0  0
    0.9749   -0.1745    0.0000 O   0  0  0  0  0  0
    1.5849   -1.5345    0.0000 O   0  0  0  0  0  0
    0.3349    0.2454    0.0000 C   0  0  0  0  0  0
   -0.3349   -0.1745    0.0000 C   0  0  0  0  0  0
   -1.0139    0.2174    0.0000 C   0  0  0  0  0  0
   -1.6919   -0.1745    0.0000 C   0  0  0  0  0  0
   -0.3349   -0.9585    0.0000 C   0  0  0  0  0  0
   -1.6919   -0.9585    0.0000 C   0  0  0  0  0  0
   -1.0139   -1.3505    0.0000 C   0  0  0  0  0  0
    0.9749   -0.9245    0.0000 C   0  0  0  0  0  0
   -0.3349    1.6354    0.0000 C   0  0  0  0  0  0
   -0.3349   -1.7555    0.0000 C   0  0  0  0  0  0
  7  1  1  1  0  0  0
 11  1  1  1  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  13
M  SBL   1  1  10
M  SMT   1 CH3
M  SBV   1  10    0.0000   -1.8099
M  SAL   2  1  14
M  SBL   2  1  15
M  SMT   2 CH3
M  SBV   2  15    0.0000    0.7970
M  END
>  <NSC>
61805

>  <STRCTYPE>
K

>  <STRC>

$$$$$
61811
  Kekule  10110113552D

 28 32  0  0  0  0             14 V2000
   -0.7307   -0.5120    0.0000 N   0  0  0  0  0  0
   -0.0677   -0.9740    0.0000 H   0  0  0  0  0  0
    0.6042    0.1959    0.0000 H   0  0  0  0  0  0
    0.6042    1.8099    0.0000 N   0  0  0  0  0  0
    1.2762    2.1979    0.0000 C   0  0  0  0  0  0
    1.9482    1.8099    0.0000 C   0  0  0  0  0  0
    1.9482    1.0339    0.0000 C   0  0  0  0  0  0
    1.2762    0.6459    0.0000 C   0  0  0  0  0  0
    0.6042    1.0339    0.0000 C   0  0  0  0  0  0
   -0.0677    0.6459    0.0000 C   0  0  0  0  0  0
    1.2762   -0.1290    0.0000 C   0  0  0  0  0  0
   -0.0677   -0.1290    0.0000 C   0  0  0  0  0  0
   -1.3937    0.6459    0.0000 C   0  0  0  0  0  0
   -2.0657    1.0339    0.0000 C   0  0  0  0  0  0
   -2.7377    0.6459    0.0000 C   0  0  0  0  0  0
   -1.3937   -0.1290    0.0000 C   0  0  0  0  0  0
   -2.7377   -0.1290    0.0000 C   0  0  0  0  0  0
    0.6042   -0.5170    0.0000 C   0  0  0  0  0  0
   -2.0657   -0.5170    0.0000 C   0  0  0  0  0  0
   -0.7537    1.8099    0.0000 C   0  0  0  0  0  0
   -0.7537    1.0429    0.0000 C   0  0  0  0  0  0
   -2.0657   -1.3540    0.0000 O   0  0  0  0  0  0
   -1.3902   -1.7439    0.0000 C   0  0  0  0  0  0
   -0.7307   -1.3420    0.0000 C   0  0  0  0  0  0
   -0.0552   -1.7319    0.0000 O   0  0  0  0  0  0
   -0.7307   -2.1219    0.0000 C   0  0  0  0  0  0
    1.9532    0.2549    0.0000 C   0  0  0  0  0  0
    2.6287    0.6449    0.0000 C   0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 12  2  1  6  0  0  0
  9  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
 10 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  22  23
M  SBL   1  1  27
M  SMT   1 MeO
M  SBV   1  27    0.0000    0.8370
M  SAL   2  3  24  25  26
M  SBL   2  1   3
M  SMT   2 Ac
M  SBV   2   3    0.0000    0.8299
M  SAL   3  2  27  28
M  SBL   3  1  14
M  SMT   3 Et
M  SBV   3  14   -0.6770    0.3910
M  END
>  <NSC>
61811

>  <STRCTYPE>
K

>  <STRC>

$$$$$
62791
  Kekule  10110113552D

 29 32  0  0  0  0             49 V2000
   -3.2544   -0.8455    0.0000 C   0  0  0  0  0  0
   -3.2544   -1.3774    0.0000 C   0  0  0  0  0  0
   -2.6944   -0.2674    0.0000 C   0  0  0  0  0  0
   -2.6944   -1.9275    0.0000 C   0  0  0  0  0  0
   -2.1944   -0.8174    0.0000 C   0  0  0  0  0  0
   -2.1944   -1.3795    0.0000 C   0  0  0  0  0  0
   -1.5844    0.2654    0.0000 C   0  0  0  0  0  0
   -1.5844   -0.2674    0.0000 C   0  0  0  0  0  0
   -1.5844   -1.9275    0.0000 C   0  0  0  0  0  0
   -1.0844   -0.8174    0.0000 C   0  0  0  0  0  0
   -1.0844   -1.4275    0.0000 C   0  0  0  0  0  0
   -1.0344    0.8424    0.0000 C   0  0  0  0  0  0
   -0.5344    0.2924    0.0000 C   0  0  0  0  0  0
   -0.5344   -0.2985    0.0000 C   0  0  0  0  0  0
    0.0755    0.8424    0.0000 C   0  0  0  0  0  0
    0.5755    0.2624    0.0000 C   0  0  0  0  0  0
    0.5755   -0.2985    0.0000 C   0  0  0  0  0  0
   -3.8344   -1.9574    0.0000 O   0  0  0  0  0  0
   -2.1944    0.7924    0.0000 C   0  0  0  0  0  0
   -0.5344    1.9024    0.0000 C   0  0  0  0  0  0
    1.2155    1.3724    0.0000 C   0  0  0  0  0  0
    1.7455    0.8424    0.0000 C   0  0  0  0  0  0
    2.3005    1.3974    0.0000 C   0  0  0  0  0  0
    2.8555   -0.2674    0.0000 C   0  0  0  0  0  0
    2.8555    0.8424    0.0000 C   0  0  0  0  0  0
    2.8555    0.2824    0.0000 C   0  0  0  0  0  0
    3.7475    0.2824    0.0000 C   0  0  0  0  0  0
    4.1174    0.9233    0.0000 C   0  0  0  0  0  0
    4.1174   -0.3583    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  18
M  SBL   1  1   4
M  SMT   1 HO
M  SBV   1   4    0.5799    0.5799
M  SAL   2  1  19
M  SBL   2  1   9
M  SMT   2 CH3
M  SBV   2   9    0.0000   -1.6100
M  SAL   3  1  20
M  SBL   3  1  20
M  SMT   3 CH3
M  SBV   3  20    0.0000   -1.6100
M  SAL   4  1  21
M  SBL   4  1  25
M  SMT   4 H3C
M  SBV   4  25    0.5299   -0.5299
M  SAL   5  1  22
M  SBL   5  3  23  25  26
M  SMT   5 CH
M  SBV   5  23   -1.6699    0.0000
M  SBV   5  25   -0.5299    0.5299
M  SBV   5  26    0.5550    0.5550
M  SAL   6  1  23
M  SBL   6  2  26  27
M  SMT   6 CH
M  SBV   6  26   -0.5550   -0.5550
M  SBV   6  27    0.5550   -0.5550
M  SAL   7  1  24
M  SBL   7  1  28
M  SMT   7 CH3
M  SBV   7  28    0.0000    0.5500
M  SAL   8  1  25
M  SBL   8  2  27  29
M  SMT   8 CH
M  SBV   8  27   -0.5550    0.5550
M  SBV   8  29    0.0000   -0.5600
M  SAL   9  1  26
M  SBL   9  3  28  29  30
M  SMT   9 CH
M  SBV   9  28    0.0000   -0.5500
M  SBV   9  29    0.0000    0.5600
M  SBV   9  30    0.8920    0.0000
M  SAL  10  3  27  28  29
M  SBL  10  1  30
M  SMT  10 Pr~i
M  SBV  10  30   -0.8920    0.0000
M  END
>  <NSC>
62791

>  <STRCTYPE>
K

>  <STRC>

$$$$$
63446
  Kekule  10110113552D

 15 16  0  0  0  0             10 V2000
   -0.7249   -0.0549    0.0000 N   0  0  0  0  0  0
    0.0249   -1.1649    0.0000 N   0  0  0  0  0  0
    1.3049    0.6949    0.0000 H   0  0  0  0  0  0
    1.2749    0.3849    0.0000 N   0  0  0  0  0  0
    1.8849   -0.7749    0.0000 N   0  0  0  0  0  0
   -0.0249    0.3849    0.0000 C   0  0  0  0  0  0
    0.6349   -0.0049    0.0000 C   0  0  0  0  0  0
    0.6349   -0.7749    0.0000 C   0  0  0  0  0  0
    1.9449   -0.0049    0.0000 C   0  0  0  0  0  0
   -0.6949   -0.7749    0.0000 C   0  0  0  0  0  0
   -1.3849   -1.1649    0.0000 N   0  0  0  0  0  0
   -1.4535    0.4153    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0549    0.0000 S   0  0  0  0  0  0
   -1.6646    1.4835    0.0000 O   0  0  0  0  0  0
   -0.5964    1.6946    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  11
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.6899    0.3899
M  SAL   2  4  12  13  14  15
M  SBL   2  1  11
M  SMT   2 MeSO2
M  SBV   2  11    1.0000   -0.6699
M  END
>  <NSC>
63446

>  <STRCTYPE>
K

>  <STRC>

$$$$$
63701
  Kekule  10110113552D

 21 23  0  0  0  0             27 V2000
   -1.3429    1.4950    0.0000 N   0  0  0  0  0  0
   -0.7019    0.3860    0.0000 N   0  0  0  0  0  0
    0.0430   -0.7670    0.0000 O   0  0  0  0  0  0
    0.6410    0.5269    0.0000 N   0  0  0  0  0  0
   -0.7019    1.8650    0.0000 C   0  0  0  0  0  0
   -0.0619    1.4950    0.0000 C   0  0  0  0  0  0
    0.6410    1.7239    0.0000 C   0  0  0  0  0  0
    1.0760    1.1250    0.0000 C   0  0  0  0  0  0
   -0.0619    0.7560    0.0000 C   0  0  0  0  0  0
   -1.3429    0.7560    0.0000 C   0  0  0  0  0  0
    0.6410   -1.2020    0.0000 C   0  0  0  0  0  0
    0.4130   -1.9049    0.0000 C   0  0  0  0  0  0
   -0.3269   -1.9049    0.0000 C   0  0  0  0  0  0
   -0.5549   -1.2020    0.0000 C   0  0  0  0  0  0
   -0.8649   -0.1449    0.0000 O   0  0  0  0  0  0
   -0.7019    2.5750    0.0000 N   0  0  0  0  0  0
   -0.3269   -2.6150    0.0000 O   0  0  0  0  0  0
   -0.5549   -0.1449    0.0000 C   0  0  0  0  0  0
    0.4130   -2.6150    0.0000 O   0  0  0  0  0  0
    0.6410    2.4149    0.0000 C   0  0  0  0  0  0
    1.2819    2.7849    0.0000 N   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  3  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  15
M  SBL   1  1  22
M  SMT   1 HO
M  SBV   1  22    0.3100    0.0000
M  SAL   2  1  16
M  SBL   2  1  11
M  SMT   2 NH2
M  SBV   2  11    0.0000   -0.7099
M  SAL   3  1  17
M  SBL   3  1  20
M  SMT   3 HO
M  SBV   3  20    0.0000    0.7099
M  SAL   4  1  18
M  SBL   4  2  21  22
M  SMT   4 CH2
M  SBV   4  21    0.0000   -1.0570
M  SBV   4  22   -0.3100    0.0000
M  SAL   5  1  19
M  SBL   5  1  18
M  SMT   5 OH
M  SBV   5  18    0.0000    0.7099
M  SAL   6  2  20  21
M  SBL   6  1  15
M  SMT   6 CN
M  SBV   6  15    0.0000   -0.6910
M  END
>  <NSC>
63701

>  <STRCTYPE>
K

>  <STRC>

$$$$$
63878
  Kekule  10110113552D

 18 18  0  0  0  0             25 V2000
   -0.4489   -0.9794    0.0000 O   0  0  0  0  0  0
    0.1400    0.6105    0.0000 N   0  0  0  0  0  0
    0.7710    1.7035    0.0000 N   0  0  0  0  0  0
    1.4110    0.6055    0.0000 O   0  0  0  0  0  0
    0.1400    2.0675    0.0000 C   0  0  0  0  0  0
   -0.4910    1.7035    0.0000 C   0  0  0  0  0  0
   -0.4910    0.9745    0.0000 C   0  0  0  0  0  0
    0.7710    0.9745    0.0000 C   0  0  0  0  0  0
    0.1400   -1.4074    0.0000 C   0  0  0  0  0  0
   -0.0850   -2.0994    0.0000 C   0  0  0  0  0  0
   -0.8130   -2.0994    0.0000 C   0  0  0  0  0  0
   -1.0389   -1.4074    0.0000 C   0  0  0  0  0  0
   -1.3589   -0.2094    0.0000 O   0  0  0  0  0  0
   -1.0389   -0.2094    0.0000 C   0  0  0  0  0  0
   -0.8130   -2.8405    0.0000 O   0  0  0  0  0  0
   -0.0850   -1.5494    0.0000 O   0  0  0  0  0  0
    0.1400    2.8005    0.0000 N   0  0  0  0  0  0
    1.5599   -0.5994    0.0000 Cl  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  13
M  SBL   1  1  18
M  SMT   1 HO
M  SBV   1  18    0.3199    0.0000
M  SAL   2  1  14
M  SBL   2  2  17  18
M  SMT   2 CH2
M  SBV   2  17    0.0000   -1.1979
M  SBV   2  18   -0.3199    0.0000
M  SAL   3  1  15
M  SBL   3  1  16
M  SMT   3 OH
M  SBV   3  16    0.0000    0.7410
M  SAL   4  1  16
M  SBL   4  1  14
M  SMT   4 HO
M  SBV   4  14    0.0000   -0.5500
M  SAL   5  1  17
M  SBL   5  1  10
M  SMT   5 NH2
M  SBV   5  10    0.0000   -0.7330
M  SAL   6  1  18
M  SMT   6 HCl
M  END
>  <NSC>
63878

>  <STRCTYPE>
K

>  <STRC>

$$$$$
63984
  Kekule  10110113552D

 18 20  0  0  0  0             19 V2000
   -1.1549    1.3650    0.0000 N   0  0  0  0  0  0
   -1.0950    0.8349    0.0000 C   0  0  0  0  0  0
   -0.5450    1.9449    0.0000 C   0  0  0  0  0  0
   -0.5450    0.2750    0.0000 N   0  0  0  0  0  0
   -0.5949   -1.4449    0.0000 C   0  0  0  0  0  0
   -0.5949   -1.9449    0.0000 C   0  0  0  0  0  0
    0.0149   -0.8349    0.0000 O   0  0  0  0  0  0
    0.0149    0.8349    0.0000 C   0  0  0  0  0  0
   -0.0449    1.3849    0.0000 C   0  0  0  0  0  0
    0.5649   -1.3849    0.0000 C   0  0  0  0  0  0
    0.5649    1.9449    0.0000 N   0  0  0  0  0  0
    0.5149   -1.9449    0.0000 C   0  0  0  0  0  0
    0.5149    0.2750    0.0000 N   0  0  0  0  0  0
    1.4049    1.1150    0.0000 C   0  0  0  0  0  0
   -1.0950   -0.2750    0.0000 O   0  0  0  0  0  0
   -0.5949    2.4449    0.0000 N   0  0  0  0  0  0
   -0.5949   -0.2750    0.0000 C   0  0  0  0  0  0
    0.5149   -2.5549    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  1  20
M  SMT   1 HO
M  SBV   1  20    0.5000    0.0000
M  SAL   2  1  16
M  SBL   2  1   5
M  SMT   2 NH2
M  SBV   2   5    0.0499   -0.5000
M  SAL   3  1  17
M  SBL   3  2   9  20
M  SMT   3 CH2
M  SBV   3   9    0.0000   -1.1699
M  SBV   3  20   -0.5000    0.0000
M  SAL   4  1  18
M  SBL   4  1  18
M  SMT   4 OH
M  SBV   4  18    0.0000    0.6100
M  END
>  <NSC>
63984

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65104
  Kekule  10110113552D

 44 46  0  0  0  0             34 V2000
   -6.7949   -2.5574    0.0000 N   0  0  0  0  0  0
   -6.0739   -1.4175    0.0000 N   0  0  0  0  0  0
   -4.8539   -2.9474    0.0000 N   0  0  0  0  0  0
   -4.0439    0.8025    0.0000 O   0  0  0  0  0  0
   -4.0139    2.1124    0.0000 C   0  0  0  0  0  0
   -3.6239    1.4424    0.0000 C   0  0  0  0  0  0
   -4.7939    2.1124    0.0000 C   0  0  0  0  0  0
   -5.1839    1.4424    0.0000 C   0  0  0  0  0  0
   -4.7939    0.7724    0.0000 C   0  0  0  0  0  0
   -4.7939   -1.3874    0.0000 C   0  0  0  0  0  0
   -5.4639   -1.8075    0.0000 C   0  0  0  0  0  0
   -5.4639   -2.5574    0.0000 C   0  0  0  0  0  0
   -6.7949   -1.7774    0.0000 C   0  0  0  0  0  0
   -4.1239   -2.5574    0.0000 C   0  0  0  0  0  0
   -5.1839    2.1924    0.0000 O   0  0  0  0  0  0
   -4.7939    0.0024    0.0000 N   0  0  0  0  0  0
   -4.7939    1.3324    0.0000 O   0  0  0  0  0  0
   -3.6239   -0.0874    0.0000 C   0  0  0  0  0  0
   -2.9484   -0.4774    0.0000 O   0  0  0  0  0  0
   -4.1239   -1.8075    0.0000 N   0  0  0  0  0  0
   -4.0139    2.8324    0.0000 N   0  0  0  0  0  0
   -3.3384    3.2224    0.0000 C   0  0  0  0  0  0
   -2.6629    2.8324    0.0000 O   0  0  0  0  0  0
   -3.3384    4.0024    0.0000 C   0  0  0  0  0  0
   -2.6629    4.3924    0.0000 N   0  0  0  0  0  0
   -1.9874    4.0024    0.0000 C   0  0  0  0  0  0
   -1.3119    4.3924    0.0000 O   0  0  0  0  0  0
   -1.9874    3.2224    0.0000 C   0  0  0  0  0  0
   -1.3120    2.8324    0.0000 C   0  0  0  0  0  0
   -0.6364    3.2224    0.0000 C   0  0  0  0  0  0
    0.0389    2.8324    0.0000 C   0  0  0  0  0  0
    0.7145    3.2224    0.0000 C   0  0  0  0  0  0
    1.3899    2.8324    0.0000 C   0  0  0  0  0  0
    2.0655    3.2224    0.0000 C   0  0  0  0  0  0
    2.7409    2.8324    0.0000 C   0  0  0  0  0  0
    3.4165    3.2224    0.0000 C   0  0  0  0  0  0
    4.0919    2.8324    0.0000 C   0  0  0  0  0  0
    4.7674    3.2224    0.0000 C   0  0  0  0  0  0
    5.4429    2.8324    0.0000 C   0  0  0  0  0  0
    6.1184    3.2223    0.0000 C   0  0  0  0  0  0
    6.7939    2.8323    0.0000 C   0  0  0  0  0  0
    6.1185    4.0023    0.0000 C   0  0  0  0  0  0
   -3.6239   -1.1974    0.0000 C   0  0  0  0  0  0
   -2.9484   -1.5874    0.0000 O   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  15
M  SBL   1  1  16
M  SMT   1 HO
M  SBV   1  16    0.0000   -0.7500
M  SAL   2  1  16
M  SBL   2  2  17  19
M  SMT   2 HN
M  SBV   2  17    0.0000    0.7699
M  SBV   2  19    0.0000   -1.3899
M  SAL   3  1  17
M  SBL   3  1  14
M  SMT   3 OH
M  SBV   3  14    0.0000    0.7799
M  SAL   4  2  18  19
M  SBL   4  2  12  24
M  SMT   4 HOCH
M  SBV   4  12    0.0000    1.5299
M  SBV   4  24    0.0000   -1.1100
M  SAL   5  1  20
M  SBL   5  2  20  22
M  SMT   5 NH
M  SBV   5  20   -0.6699    0.4199
M  SBV   5  22    0.0000   -0.7500
M  SAL   6 15  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
M  SAL   6  7  36  37  38  39  40  41  42
M  SBL   6  1  11
M  SMT   6 NHCOCH2NHCO(CH2)12CHMe2
M  SBV   6  11    0.0000   -0.7199
M  SAL   7  2  43  44
M  SBL   7  1  24
M  SMT   7 CH2OH
M  SBV   7  24    0.0000    1.1100
M  END
>  <NSC>
65104

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65346
  Kekule  10110113552D

 22 24  0  0  0  0             22 V2000
   -1.3619    1.8149    0.0000 N   0  0  0  0  0  0
   -0.6979    0.6639    0.0000 N   0  0  0  0  0  0
    0.6880   -1.0220    0.0000 O   0  0  0  0  0  0
    1.3080    1.0480    0.0000 N   0  0  0  0  0  0
    0.6660    2.2190    0.0000 C   0  0  0  0  0  0
   -0.0339    1.8149    0.0000 C   0  0  0  0  0  0
    1.3080    1.8480    0.0000 C   0  0  0  0  0  0
   -0.6979    2.1990    0.0000 C   0  0  0  0  0  0
   -0.0339    1.0480    0.0000 C   0  0  0  0  0  0
   -1.3619    1.0480    0.0000 C   0  0  0  0  0  0
    1.3080   -1.4720    0.0000 C   0  0  0  0  0  0
    1.0710   -2.2020    0.0000 C   0  0  0  0  0  0
    0.3040   -2.2020    0.0000 C   0  0  0  0  0  0
    0.0670   -1.4720    0.0000 C   0  0  0  0  0  0
   -0.6979    2.9850    0.0000 N   0  0  0  0  0  0
   -1.2619   -0.3442    0.0000 O   0  0  0  0  0  0
   -0.4929   -0.3819    0.0000 C   0  0  0  0  0  0
    0.3040   -3.0120    0.0000 O   0  0  0  0  0  0
    0.6660    2.9390    0.0000 C   0  0  0  0  0  0
    1.3329    3.3239    0.0000 O   0  0  0  0  0  0
   -0.0007    3.3240    0.0000 N   0  0  0  0  0  0
    1.0710   -3.0120    0.0000 O   0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6  8  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  15
M  SBL   1  1  15
M  SMT   1 NH2
M  SBV   1  15    0.0000   -0.7860
M  SAL   2  2  16  17
M  SBL   2  1  21
M  SMT   2 HOCH2
M  SBV   2  21    0.5600   -1.0900
M  SAL   3  1  18
M  SBL   3  1  20
M  SMT   3 HO
M  SBV   3  20    0.0000    0.8100
M  SAL   4  3  19  20  21
M  SBL   4  1  12
M  SMT   4 CONH2
M  SBV   4  12    0.0000   -0.7199
M  SAL   5  1  22
M  SBL   5  1  18
M  SMT   5 OH
M  SBV   5  18    0.0000    0.8100
M  END
>  <NSC>
65346

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65380
  Kekule  10110113552D

 28 32  0  0  0  0             35 V2000
   -1.4650    1.4954    0.0000 O   0  0  0  0  0  0
   -0.1200   -0.0035    0.0000 O   0  0  0  0  0  0
    2.5569    0.2564    0.0000 O   0  0  0  0  0  0
   -0.1200    0.7754    0.0000 C   0  0  0  0  0  0
    0.5539    0.3854    0.0000 C   0  0  0  0  0  0
   -0.7950    0.3854    0.0000 C   0  0  0  0  0  0
   -1.4650    0.7454    0.0000 C   0  0  0  0  0  0
   -2.1400    0.3554    0.0000 C   0  0  0  0  0  0
   -2.8150    0.7454    0.0000 C   0  0  0  0  0  0
   -3.4890    0.3554    0.0000 C   0  0  0  0  0  0
    0.5539   -0.3935    0.0000 C   0  0  0  0  0  0
   -0.7950   -0.3935    0.0000 C   0  0  0  0  0  0
   -2.1400   -0.4235    0.0000 C   0  0  0  0  0  0
   -3.4890   -0.4235    0.0000 C   0  0  0  0  0  0
   -0.1200   -0.7825    0.0000 C   0  0  0  0  0  0
   -1.4650   -0.8135    0.0000 C   0  0  0  0  0  0
   -2.8150   -0.8135    0.0000 C   0  0  0  0  0  0
    2.9319   -0.3935    0.0000 C   0  0  0  0  0  0
    2.1819   -0.3935    0.0000 C   0  0  0  0  0  0
   -2.8150   -1.6145    0.0000 O   0  0  0  0  0  0
   -1.4650   -1.6145    0.0000 O   0  0  0  0  0  0
   -0.1200   -1.6155    0.0000 O   0  0  0  0  0  0
   -0.1200    1.4964    0.0000 O   0  0  0  0  0  0
    1.0439   -1.2415    0.0000 O   0  0  0  0  0  0
    1.1999    0.7584    0.0000 C   0  0  0  0  0  0
    1.4099   -0.3935    0.0000 C   0  0  0  0  0  0
    1.7999    0.2820    0.0000 O   0  0  0  0  0  0
    3.6479   -0.8065    0.0000 C   0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  20
M  SBL   1  1  28
M  SMT   1 HO
M  SBV   1  28    0.0000    0.8010
M  SAL   2  1  21
M  SBL   2  1  27
M  SMT   2 OH
M  SBV   2  27    0.0000    0.8010
M  SAL   3  1  22
M  SBL   3  1  26
M  SMT   3 OH
M  SBV   3  26    0.0000    0.8329
M  SAL   4  1  23
M  SBL   4  1   8
M  SMT   4 OH
M  SBV   4   8    0.0000   -0.7209
M  SAL   5  1  24
M  SBL   5  1  19
M  SMT   5 OH
M  SBV   5  19   -0.4899    0.8480
M  SAL   6  1  25
M  SBL   6  1  10
M  SMT   6 Me
M  SBV   6  10   -0.6459   -0.3730
M  SAL   7  2  26  27
M  SBL   7  2  20  31
M  SMT   7 CO
M  SBV   7  20   -0.8559    0.0000
M  SBV   7  31    0.7720    0.0000
M  SAL   8  1  28
M  SBL   8  1  30
M  SMT   8 Me
M  SBV   8  30   -0.7160    0.4130
M  END
>  <NSC>
65380

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65381
  Kekule  10110113552D

  8  7  0  0  0  0             10 V2000
   -0.6014   -0.2949    0.0000 C   0  0  0  0  0  0
   -0.6014    0.2049    0.0000 O   0  0  0  0  0  0
    0.0095   -0.2949    0.0000 C   0  0  0  0  0  0
    0.5695   -0.2949    0.0000 C   0  0  0  0  0  0
    1.0705    0.2049    0.0000 O   0  0  0  0  0  0
    1.0705   -0.2949    0.0000 C   0  0  0  0  0  0
   -1.1014   -0.2949    0.0000 N   0  0  0  0  0  0
    1.6805   -0.2949    0.0000 N   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  3  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   7
M  SBL   1  1   3
M  SMT   1 H2N
M  SBV   1   3    0.4999    0.0000
M  SAL   2  1   8
M  SBL   2  1   7
M  SMT   2 NH2
M  SBV   2   7   -0.6100    0.0000
M  END
>  <NSC>
65381

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65423
  Kekule  10110113552D

 18 20  0  0  0  0             14 V2000
   -1.3359    1.9029    0.0000 N   0  0  0  0  0  0
   -0.6699    0.7510    0.0000 N   0  0  0  0  0  0
    0.6360    2.2730    0.0000 N   0  0  0  0  0  0
    0.7130   -0.3830    0.0000 O   0  0  0  0  0  0
    1.3349    1.1349    0.0000 N   0  0  0  0  0  0
   -0.6699    2.2879    0.0000 C   0  0  0  0  0  0
   -0.0049    1.9029    0.0000 C   0  0  0  0  0  0
   -0.0049    1.1349    0.0000 C   0  0  0  0  0  0
    1.3349    1.8700    0.0000 C   0  0  0  0  0  0
   -1.3359    1.1349    0.0000 C   0  0  0  0  0  0
    1.3349   -0.8339    0.0000 C   0  0  0  0  0  0
    1.0980   -1.5649    0.0000 C   0  0  0  0  0  0
    0.3289   -1.5649    0.0000 C   0  0  0  0  0  0
    0.0920   -0.8339    0.0000 C   0  0  0  0  0  0
   -1.2375    0.2418    0.0000 O   0  0  0  0  0  0
   -0.4680    0.2160    0.0000 C   0  0  0  0  0  0
    0.3289   -2.3650    0.0000 O   0  0  0  0  0  0
    1.0980   -2.3650    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  15  16
M  SBL   1  1  19
M  SMT   1 HOCH2
M  SBV   1  19    0.5600   -1.0499
M  SAL   2  1  17
M  SBL   2  1  18
M  SMT   2 HO
M  SBV   2  18    0.0000    0.7999
M  SAL   3  1  18
M  SBL   3  1  16
M  SMT   3 OH
M  SBV   3  16    0.0000    0.7999
M  END
>  <NSC>
65423

>  <STRCTYPE>
K

>  <STRC>

$$$$$
65937
  Kekule  10110113562D

 21 23  0  0  0  0              6 V2000
   -0.7736   -1.7855    0.0000 O   0  0  0  0  0  0
   -0.1026   -0.6145    0.0000 O   0  0  0  0  0  0
   -0.0416    1.6884    0.0000 C   0  0  0  0  0  0
    0.6303    1.3004    0.0000 C   0  0  0  0  0  0
   -0.7126    1.3004    0.0000 C   0  0  0  0  0  0
    0.6303    0.5254    0.0000 C   0  0  0  0  0  0
   -0.7736    0.5484    0.0000 C   0  0  0  0  0  0
   -0.1026    0.1604    0.0000 C   0  0  0  0  0  0
   -1.4016    0.1674    0.0000 C   0  0  0  0  0  0
   -2.0726    0.5554    0.0000 C   0  0  0  0  0  0
   -2.7436    0.1674    0.0000 C   0  0  0  0  0  0
   -1.4016   -0.6075    0.0000 C   0  0  0  0  0  0
   -2.7436   -0.6075    0.0000 C   0  0  0  0  0  0
   -2.0726   -0.9955    0.0000 C   0  0  0  0  0  0
   -0.7736   -1.0025    0.0000 C   0  0  0  0  0  0
    1.2813    1.6764    0.0000 N   0  0  0  0  0  0
    1.9569    1.2866    0.0000 C   0  0  0  0  0  0
    2.6323    1.6767    0.0000 O   0  0  0  0  0  0
    1.9570    0.5066    0.0000 C   0  0  0  0  0  0
    2.6326    0.1167    0.0000 Cl  0  0  0  0  0  0
    1.2816    0.1165    0.0000 Cl  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1   7
M  SMT   1 NHCOCHCl2
M  SBV   1   7   -0.6510   -0.3759
M  END
>  <NSC>
65937

>  <STRCTYPE>
K

>  <STRC>

$$$$$
66300
  Kekule  10110113562D

 28 27  0  0  0  0             52 V2000
    3.5150   -0.0741    0.0000 N   0  0  0  0  0  0
   -3.2449    1.0458    0.0000 C   0  0  0  0  0  0
   -2.6049    0.6758    0.0000 C   0  0  0  0  0  0
   -3.8849    0.6758    0.0000 C   0  0  0  0  0  0
   -2.6049   -0.0631    0.0000 C   0  0  0  0  0  0
   -3.8849   -0.0631    0.0000 C   0  0  0  0  0  0
   -3.2449   -0.4331    0.0000 C   0  0  0  0  0  0
   -4.5099   -0.4241    0.0000 O   0  0  0  0  0  0
   -2.7659   -1.0891    0.0000 C   0  0  0  0  0  0
   -2.0302   -1.0100    0.0000 C   0  0  0  0  0  0
   -3.0653   -1.7658    0.0000 C   0  0  0  0  0  0
   -3.2449    1.7258    0.0000 C   0  0  0  0  0  0
   -1.9849    1.0338    0.0000 S   0  0  0  0  0  0
   -2.3550    1.6747    0.0000 O   0  0  0  0  0  0
   -1.6149    0.3930    0.0000 O   0  0  0  0  0  0
   -1.3441    1.4039    0.0000 O   0  0  0  0  0  0
   -0.3949   -0.0741    0.0000 C   0  0  0  0  0  0
   -0.0249   -0.0741    0.0000 C   0  0  0  0  0  0
    0.3449    0.5667    0.0000 C   0  0  0  0  0  0
    1.0849    0.5667    0.0000 C   0  0  0  0  0  0
    1.5350   -0.0741    0.0000 C   0  0  0  0  0  0
    2.2720   -0.0086    0.0000 C   0  0  0  0  0  0
    2.6973   -0.6142    0.0000 C   0  0  0  0  0  0
    2.5850   -0.0741    0.0000 C   0  0  0  0  0  0
    3.8550   -0.0741    0.0000 N   0  0  0  0  0  0
    4.3350    0.7458    0.0000 N   0  0  0  0  0  0
    4.3350   -0.0741    0.0000 C   0  0  0  0  0  0
    4.7049    0.5667    0.0000 N   0  0  0  0  0  0
  1 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1   8
M  SBL   1  1  11
M  SMT   1 HO
M  SBV   1  11    0.6250    0.3610
M  SAL   2  3   9  10  11
M  SBL   2  1  12
M  SMT   2 i~Pr
M  SBV   2  12   -0.4789    0.6560
M  SAL   3  1  12
M  SBL   3  1   5
M  SMT   3 Me
M  SBV   3   5    0.0000   -0.6800
M  SAL   4  4  13  14  15  16
M  SBL   4  1   7
M  SMT   4 SO3H
M  SBV   4   7   -0.6200   -0.3580
M  SAL   5  1  17
M  SBL   5  1  18
M  SMT   5 Me
M  SBV   5  18    0.3700    0.0000
M  SAL   6  3  18  19  20
M  SBL   6  2  18  21
M  SMT   6 (CH2)3
M  SBV   6  18   -0.3700    0.0000
M  SBV   6  21    0.4500   -0.6408
M  SAL   7  3  21  22  23
M  SBL   7  2  21  23
M  SMT   7 CHEt
M  SBV   7  21   -0.4500    0.6408
M  SBV   7  23    1.0499    0.0000
M  SAL   8  1  24
M  SBL   8  2   1  23
M  SMT   8 CH
M  SBV   8   1    0.9300    0.0000
M  SBV   8  23   -1.0499    0.0000
M  SAL   9  1  25
M  SBL   9  2   2  25
M  SMT   9 NH
M  SBV   9   2   -0.3400    0.0000
M  SBV   9  25    0.4799    0.0000
M  SAL  10  1  26
M  SBL  10  1  26
M  SMT  10 NH
M  SBV  10  26    0.0000   -0.8199
M  SAL  11  2  27  28
M  SBL  11  2  25  26
M  SMT  11 CNH2
M  SBV  11  25   -0.4799    0.0000
M  SBV  11  26    0.0000    0.8199
M  END
>  <NSC>
66300

>  <STRCTYPE>
K

>  <STRC>

$$$$$
66914
  Kekule  10110113562D

 12 12  0  0  0  0              6 V2000
   -1.4155    1.1284    0.0000 Cl  0  0  0  0  0  0
    0.0775    1.0354    0.0000 N   0  0  0  0  0  0
    0.0775   -1.2955    0.0000 Cl  0  0  0  0  0  0
    0.7435   -0.1185    0.0000 N   0  0  0  0  0  0
    1.5625    1.1234    0.0000 Cl  0  0  0  0  0  0
   -0.5884    0.6504    0.0000 C   0  0  0  0  0  0
   -0.5884   -0.1185    0.0000 C   0  0  0  0  0  0
    0.0775   -0.5035    0.0000 C   0  0  0  0  0  0
    0.7435    0.6504    0.0000 C   0  0  0  0  0  0
   -1.5954   -0.6995    0.0000 C   0  0  0  0  0  0
   -2.2708   -0.3093    0.0000 C   0  0  0  0  0  0
   -2.9464   -0.6991    0.0000 C   0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  10  11  12
M  SBL   1  1  10
M  SMT   1 Pr
M  SBV   1  10    1.0070    0.5810
M  END
>  <NSC>
66914

>  <STRCTYPE>
K

>  <STRC>

$$$$$
67574
  Kekule  10110113562D

 68 75  0  0  0  0             41 V2000
   -2.5279    1.0993    0.0000 N   0  0  0  0  0  0
   -2.5279    0.7293    0.0000 H   0  0  0  0  0  0
   -1.5939   -2.2306    0.0000 N   0  0  0  0  0  0
   -1.2860    3.3123    0.0000 N   0  0  0  0  0  0
   -0.9599   -2.6516    0.0000 H   0  0  0  0  0  0
   -0.3489   -0.0206    0.0000 N   0  0  0  0  0  0
   -0.3489   -1.5506    0.0000 H   0  0  0  0  0  0
   -0.6509    3.6783    0.0000 C   0  0  0  0  0  0
   -0.0159    3.3123    0.0000 C   0  0  0  0  0  0
   -0.0159    2.5783    0.0000 C   0  0  0  0  0  0
   -0.6509    2.2123    0.0000 C   0  0  0  0  0  0
   -0.6509    1.4573    0.0000 C   0  0  0  0  0  0
   -1.2660    1.1023    0.0000 C   0  0  0  0  0  0
   -1.8949    1.4653    0.0000 C   0  0  0  0  0  0
   -2.5260    3.3123    0.0000 C   0  0  0  0  0  0
   -2.5260    2.5663    0.0000 C   0  0  0  0  0  0
   -1.8949    2.2023    0.0000 C   0  0  0  0  0  0
   -3.1659    2.2023    0.0000 C   0  0  0  0  0  0
   -3.8019    2.5683    0.0000 C   0  0  0  0  0  0
   -4.4369    2.2023    0.0000 C   0  0  0  0  0  0
   -3.1659    1.4683    0.0000 C   0  0  0  0  0  0
   -4.4369    1.4683    0.0000 C   0  0  0  0  0  0
   -3.8019    1.1023    0.0000 C   0  0  0  0  0  0
    0.2860    0.3453    0.0000 C   0  0  0  0  0  0
    0.9210   -0.0206    0.0000 C   0  0  0  0  0  0
    0.9210   -0.7546    0.0000 C   0  0  0  0  0  0
    0.2860   -1.1206    0.0000 C   0  0  0  0  0  0
   -0.3489   -0.7546    0.0000 C   0  0  0  0  0  0
   -1.6189   -0.0206    0.0000 C   0  0  0  0  0  0
   -1.6189   -0.7496    0.0000 C   0  0  0  0  0  0
   -0.9599   -1.1306    0.0000 C   0  0  0  0  0  0
    0.3110   -1.8646    0.0000 C   0  0  0  0  0  0
   -0.9599   -1.8646    0.0000 C   0  0  0  0  0  0
   -2.2289   -1.1306    0.0000 C   0  0  0  0  0  0
   -2.8639   -0.7646    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.1306    0.0000 C   0  0  0  0  0  0
   -2.2289   -1.8646    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.8646    0.0000 C   0  0  0  0  0  0
   -0.3239   -2.2306    0.0000 C   0  0  0  0  0  0
   -2.8639   -2.2306    0.0000 C   0  0  0  0  0  0
   -1.2860    2.5783    0.0000 C   0  0  0  0  0  0
   -4.1449   -2.2366    0.0000 O   0  0  0  0  0  0
   -4.7856   -1.8663    0.0000 C   0  0  0  0  0  0
   -1.5939   -3.0206    0.0000 C   0  0  0  0  0  0
   -0.9531   -3.3906    0.0000 O   0  0  0  0  0  0
   -0.7989    0.2923    0.0000 C   0  0  0  0  0  0
   -0.0590    0.2919    0.0000 O   0  0  0  0  0  0
   -1.1693   -0.3482    0.0000 O   0  0  0  0  0  0
   -1.9093   -0.3478    0.0000 C   0  0  0  0  0  0
   -0.5870   -3.2116    0.0000 O   0  0  0  0  0  0
    0.1779   -3.1006    0.0000 C   0  0  0  0  0  0
    0.9179   -3.1008    0.0000 O   0  0  0  0  0  0
   -0.1921   -3.7413    0.0000 O   0  0  0  0  0  0
   -0.9321   -3.7411    0.0000 C   0  0  0  0  0  0
    0.6610    2.9203    0.0000 C   0  0  0  0  0  0
    1.3023    3.2895    0.0000 C   0  0  0  0  0  0
    0.6979    3.7243    0.0000 O   0  0  0  0  0  0
    0.9270   -1.4916    0.0000 C   0  0  0  0  0  0
    1.5682   -1.1223    0.0000 C   0  0  0  0  0  0
    0.9790   -2.2506    0.0000 O   0  0  0  0  0  0
    1.6199   -1.8808    0.0000 C   0  0  0  0  0  0
    2.2607   -2.2510    0.0000 O   0  0  0  0  0  0
    1.6197   -2.6208    0.0000 C   0  0  0  0  0  0
    3.6050    0.3813    0.0000 S   0  0  0  0  0  0
    3.6050    1.1213    0.0000 O   0  0  0  0  0  0
    2.8650    0.3813    0.0000 O   0  0  0  0  0  0
    3.6049   -0.3586    0.0000 O   0  0  0  0  0  0
    4.3449    0.3813    0.0000 O   0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  3 33  1  0  0  0  0
  3 37  1  0  0  0  0
  3 44  1  0  0  0  0
 41  4  1  6  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
 33  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  6 28  1  0  0  0  0
 28  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 55  1  6  0  0  0
  9 57  1  1  0  0  0
 10 11  1  0  0  0  0
 11 41  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  6  0  0  0
 13 14  1  0  0  0  0
 13 46  1  1  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 58  1  6  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 39  1  0  0  0  0
 32 60  1  1  0  0  0
 33 39  1  0  0  0  0
 34 37  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 38 42  1  0  0  0  0
 39 50  1  1  0  0  0
 39 51  1  6  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 64 67  2  0  0  0  0
 64 68  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  2  42  43
M  SBL   1  1  56
M  SMT   1 MeO
M  SBV   1  56    0.6449    0.3719
M  SAL   2  2  44  45
M  SBL   2  1   6
M  SMT   2 OHC
M  SBV   2   6    0.0000    0.7899
M  SAL   3  4  46  47  48  49
M  SBL   3  1  25
M  SMT   3 C(O)OMe
M  SBV   3  25   -0.4670    0.8100
M  SAL   4  1  50
M  SBL   4  1  57
M  SMT   4 HO
M  SBV   4  57    0.2630    0.9809
M  SAL   5  4  51  52  53  54
M  SBL   5  1  58
M  SMT   5 C(O)OMe
M  SBV   5  58   -0.5019    0.8700
M  SAL   6  2  55  56
M  SBL   6  1  17
M  SMT   6 Et
M  SBV   6  17   -0.6770    0.3919
M  SAL   7  1  57
M  SBL   7  1  18
M  SMT   7 OH
M  SBV   7  18   -0.7139   -0.4120
M  SAL   8  2  58  59
M  SBL   8  1  41
M  SMT   8 Et
M  SBV   8  41   -0.6409    0.3709
M  SAL   9  4  60  61  62  63
M  SBL   9  1  48
M  SMT   9 OAc
M  SBV   9  48   -0.6679    0.3859
M  SAL  10  5  64  65  66  67  68
M  SMT  10 H2SO4
M  END
>  <NSC>
67574

>  <STRCTYPE>
K

>  <STRC>

$$$$$
67580
  Kekule  10110113562D

 31 33  0  0  0  0             30 V2000
   -0.4669   -1.6165    0.0000 O   0  0  0  0  0  0
   -0.4669    0.5794    0.0000 O   0  0  0  0  0  0
    1.5150    1.3164    0.0000 C   0  0  0  0  0  0
    0.8770    0.9474    0.0000 C   0  0  0  0  0  0
    2.1530    0.9474    0.0000 C   0  0  0  0  0  0
    2.1530    0.2104    0.0000 C   0  0  0  0  0  0
    0.8770    0.2104    0.0000 C   0  0  0  0  0  0
    1.5150   -0.1575    0.0000 C   0  0  0  0  0  0
    0.1710    0.2104    0.0000 C   0  0  0  0  0  0
    0.1710   -0.5265    0.0000 C   0  0  0  0  0  0
   -0.4669   -0.8945    0.0000 C   0  0  0  0  0  0
   -1.1059   -0.5265    0.0000 C   0  0  0  0  0  0
   -1.7439    0.5794    0.0000 C   0  0  0  0  0  0
   -2.3819    0.2104    0.0000 C   0  0  0  0  0  0
   -1.1059    0.2104    0.0000 C   0  0  0  0  0  0
   -2.3819   -0.5265    0.0000 C   0  0  0  0  0  0
   -1.7439   -0.8945    0.0000 C   0  0  0  0  0  0
   -2.9849    0.5584    0.0000 O   0  0  0  0  0  0
   -3.6257    0.1883    0.0000 C   0  0  0  0  0  0
   -3.0239   -0.8965    0.0000 O   0  0  0  0  0  0
   -3.6645   -0.5260    0.0000 C   0  0  0  0  0  0
   -1.7439    1.2334    0.0000 O   0  0  0  0  0  0
   -1.1030    1.6034    0.0000 C   0  0  0  0  0  0
   -1.7439   -1.6165    0.0000 O   0  0  0  0  0  0
   -1.1030   -1.9864    0.0000 C   0  0  0  0  0  0
    1.5150    1.9464    0.0000 O   0  0  0  0  0  0
    2.1559    2.3164    0.0000 C   0  0  0  0  0  0
    2.7790    1.3094    0.0000 O   0  0  0  0  0  0
    3.4201    0.9399    0.0000 C   0  0  0  0  0  0
    2.8440   -0.1885    0.0000 O   0  0  0  0  0  0
    3.4849    0.1814    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  2  18  19
M  SBL   1  1  23
M  SMT   1 MeO
M  SBV   1  23    0.6030   -0.3479
M  SAL   2  2  20  21
M  SBL   2  1  25
M  SMT   2 MeO
M  SBV   2  25    0.6420    0.3700
M  SAL   3  2  22  23
M  SBL   3  1  21
M  SMT   3 MeO
M  SBV   3  21    0.0000   -0.6540
M  SAL   4  2  24  25
M  SBL   4  1  26
M  SMT   4 MeO
M  SBV   4  26    0.0000    0.7220
M  SAL   5  2  26  27
M  SBL   5  1   6
M  SMT   5 OMe
M  SBV   5   6    0.0000   -0.6299
M  SAL   6  2  28  29
M  SBL   6  1   9
M  SMT   6 OMe
M  SBV   6   9   -0.6260   -0.3620
M  SAL   7  2  30  31
M  SBL   7  1  11
M  SMT   7 OMe
M  SBV   7  11   -0.6910    0.3989
M  END
>  <NSC>
67580

>  <STRCTYPE>
K

>  <STRC>

$$$$$
67690
  Kekule  10110113562D

 31 35  0  0  0  0             16 V2000
    1.4950    2.7774    0.0000 C   0  0  0  0  0  0
    0.8579    2.4105    0.0000 C   0  0  0  0  0  0
    2.1319    2.4094    0.0000 C   0  0  0  0  0  0
    2.1319    1.6735    0.0000 C   0  0  0  0  0  0
    0.8579    1.6735    0.0000 C   0  0  0  0  0  0
   -0.3980    2.4105    0.0000 C   0  0  0  0  0  0
   -1.0349    2.7785    0.0000 C   0  0  0  0  0  0
   -1.6720    2.4105    0.0000 C   0  0  0  0  0  0
   -0.3980    1.6744    0.0000 C   0  0  0  0  0  0
   -1.6720    1.6744    0.0000 C   0  0  0  0  0  0
    1.4950    1.3054    0.0000 C   0  0  0  0  0  0
    0.2310    1.3114    0.0000 C   0  0  0  0  0  0
   -1.0349    1.3075    0.0000 C   0  0  0  0  0  0
   -1.6720   -0.3854    0.0000 C   0  0  0  0  0  0
   -1.0349   -0.7524    0.0000 C   0  0  0  0  0  0
   -2.3090   -0.7524    0.0000 C   0  0  0  0  0  0
    0.4410   -0.7524    0.0000 C   0  0  0  0  0  0
    1.0779   -0.3854    0.0000 C   0  0  0  0  0  0
    1.7149   -0.7524    0.0000 C   0  0  0  0  0  0
    1.7149   -1.4884    0.0000 C   0  0  0  0  0  0
    0.4410   -1.4884    0.0000 C   0  0  0  0  0  0
   -1.0349   -1.4884    0.0000 C   0  0  0  0  0  0
   -2.3090   -1.4884    0.0000 C   0  0  0  0  0  0
    1.0779   -1.8564    0.0000 C   0  0  0  0  0  0
   -1.6720   -1.8564    0.0000 C   0  0  0  0  0  0
   -1.6720    0.9375    0.0000 N   0  0  0  0  0  0
   -1.6720    0.2474    0.0000 C   0  0  0  0  0  0
   -1.0311    0.6174    0.0000 O   0  0  0  0  0  0
   -0.2160   -1.8684    0.0000 C   0  0  0  0  0  0
   -0.2154   -2.6085    0.0000 O   0  0  0  0  0  0
   -0.2165   -1.1284    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  26
M  SBL   1  2  16  32
M  SMT   1 NH
M  SBV   1  16    0.0000    0.7369
M  SBV   1  32    0.0000   -0.6899
M  SAL   2  2  27  28
M  SBL   2  2  19  32
M  SMT   2 CO
M  SBV   2  19    0.0000   -0.6329
M  SBV   2  32    0.0000    0.6899
M  SAL   3  3  29  30  31
M  SBL   3  1  29
M  SMT   3 HO2C
M  SBV   3  29    0.6570    0.3799
M  END
>  <NSC>
67690

>  <STRCTYPE>
K

>  <STRC>

$$$$$
68075
  Kekule  10110113562D

 53 59  0  0  0  0             44 V2000
   -1.9195    1.0458    0.0000 H   0  0  0  0  0  0
   -0.6665    1.7688    0.0000 N   0  0  0  0  0  0
   -0.1995   -1.5241    0.0000 O   0  0  0  0  0  0
    3.0504   -2.3321    0.0000 H   0  0  0  0  0  0
    3.6834   -1.9281    0.0000 N   0  0  0  0  0  0
   -1.2995    2.8648    0.0000 C   0  0  0  0  0  0
   -1.9325    2.4998    0.0000 C   0  0  0  0  0  0
   -0.6665    2.4998    0.0000 C   0  0  0  0  0  0
   -2.5655    2.8648    0.0000 C   0  0  0  0  0  0
   -3.1984    2.4998    0.0000 C   0  0  0  0  0  0
   -1.9325    1.7688    0.0000 C   0  0  0  0  0  0
   -3.1984    1.7688    0.0000 C   0  0  0  0  0  0
   -2.5655    1.4038    0.0000 C   0  0  0  0  0  0
   -1.2995    1.4038    0.0000 C   0  0  0  0  0  0
    3.0504    0.6678    0.0000 C   0  0  0  0  0  0
    3.6834    0.3028    0.0000 C   0  0  0  0  0  0
    2.4175    0.3028    0.0000 C   0  0  0  0  0  0
    3.6834   -0.4281    0.0000 C   0  0  0  0  0  0
    2.4175   -0.4281    0.0000 C   0  0  0  0  0  0
    4.3164   -0.8321    0.0000 C   0  0  0  0  0  0
    3.0504   -0.7931    0.0000 C   0  0  0  0  0  0
    1.7845   -0.7931    0.0000 C   0  0  0  0  0  0
    1.1514   -0.4281    0.0000 C   0  0  0  0  0  0
    0.5195   -0.7931    0.0000 C   0  0  0  0  0  0
    4.3164   -1.5631    0.0000 C   0  0  0  0  0  0
    3.0504   -1.5241    0.0000 C   0  0  0  0  0  0
    1.7845   -1.5241    0.0000 C   0  0  0  0  0  0
    0.5195   -1.5241    0.0000 C   0  0  0  0  0  0
    2.4175   -1.8901    0.0000 C   0  0  0  0  0  0
    1.1514   -1.8901    0.0000 C   0  0  0  0  0  0
   -1.2995   -0.8911    0.0000 C   0  0  0  0  0  0
   -0.9345   -1.5241    0.0000 C   0  0  0  0  0  0
   -2.0305   -0.8911    0.0000 C   0  0  0  0  0  0
   -2.3955   -1.5241    0.0000 C   0  0  0  0  0  0
   -1.2995   -2.1571    0.0000 C   0  0  0  0  0  0
   -2.0305   -2.1571    0.0000 C   0  0  0  0  0  0
   -3.7975    2.8458    0.0000 O   0  0  0  0  0  0
   -4.4297    2.4809    0.0000 C   0  0  0  0  0  0
   -3.8245    1.4068    0.0000 O   0  0  0  0  0  0
   -4.4569    1.7713    0.0000 C   0  0  0  0  0  0
   -3.1495   -1.5241    0.0000 O   0  0  0  0  0  0
   -3.5144   -0.8919    0.0000 C   0  0  0  0  0  0
   -2.4125   -2.8201    0.0000 O   0  0  0  0  0  0
   -3.1424   -2.8208    0.0000 C   0  0  0  0  0  0
   -1.2995    0.5088    0.0000 C   0  0  0  0  0  0
   -0.0925   -0.4401    0.0000 O   0  0  0  0  0  0
   -0.7245   -0.8054    0.0000 C   0  0  0  0  0  0
    0.0734    1.7688    0.0000 C   0  0  0  0  0  0
    1.8095    0.6538    0.0000 O   0  0  0  0  0  0
    1.1773    0.2887    0.0000 C   0  0  0  0  0  0
    3.0504    1.3578    0.0000 O   0  0  0  0  0  0
    3.6826    1.7228    0.0000 C   0  0  0  0  0  0
    3.6834   -2.7021    0.0000 C   0  0  0  0  0  0
 14  1  1  6  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 48  1  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
 26  4  1  6  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 14 45  1  1  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 33  2  0  0  0  0
 31 32  1  0  0  0  0
 31 45  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  2  37  38
M  SBL   1  1  17
M  SMT   1 MeO
M  SBV   1  17    0.5990   -0.3460
M  SAL   2  2  39  40
M  SBL   2  1  21
M  SMT   2 MeO
M  SBV   2  21    0.6260    0.3619
M  SAL   3  2  41  42
M  SBL   3  1  50
M  SMT   3 MeO
M  SBV   3  50    0.7539    0.0000
M  SAL   4  2  43  44
M  SBL   4  1  52
M  SMT   4 MeO
M  SBV   4  52    0.3820    0.6630
M  SAL   5  1  45
M  SBL   5  2  22  46
M  SMT   5 CH2
M  SBV   5  22    0.0000    0.8949
M  SBV   5  46    0.0000   -1.3999
M  SAL   6  2  46  47
M  SBL   6  1  39
M  SMT   6 MeO
M  SBV   6  39    0.6120   -0.3529
M  SAL   7  1  48
M  SBL   7  1   4
M  SMT   7 Me
M  SBV   7   4   -0.7400    0.0000
M  SAL   8  2  49  50
M  SBL   8  1  28
M  SMT   8 MeO
M  SBV   8  28    0.6079   -0.3510
M  SAL   9  2  51  52
M  SBL   9  1  25
M  SMT   9 OMe
M  SBV   9  25    0.0000   -0.6899
M  SAL  10  1  53
M  SBL  10  1  10
M  SMT  10 Me
M  SBV  10  10    0.0000    0.7739
M  END
>  <NSC>
68075

>  <STRCTYPE>
K

>  <STRC>

$$$$$
69187
  Kekule  10110113562D

 22 25  0  0  0  0             14 V2000
   -3.2378   -0.3269    0.0000 N   0  0  0  0  0  0
   -0.0658    0.7779    0.0000 N   0  0  0  0  0  0
   -0.0658    1.0690    0.0000 H   0  0  0  0  0  0
   -1.3298    0.7750    0.0000 C   0  0  0  0  0  0
   -0.6938    0.4080    0.0000 C   0  0  0  0  0  0
   -1.9658    0.4080    0.0000 C   0  0  0  0  0  0
   -2.6018    0.7750    0.0000 C   0  0  0  0  0  0
   -3.2378    0.4080    0.0000 C   0  0  0  0  0  0
   -0.6938   -0.3319    0.0000 C   0  0  0  0  0  0
   -1.9658   -0.3269    0.0000 C   0  0  0  0  0  0
   -1.3298   -0.6939    0.0000 C   0  0  0  0  0  0
    0.5741   -0.3319    0.0000 C   0  0  0  0  0  0
    1.2101    0.7690    0.0000 C   0  0  0  0  0  0
    1.8461    0.4020    0.0000 C   0  0  0  0  0  0
    0.5741    0.4020    0.0000 C   0  0  0  0  0  0
    1.8461   -0.3319    0.0000 C   0  0  0  0  0  0
    1.2101   -0.6999    0.0000 C   0  0  0  0  0  0
   -2.6018   -0.6939    0.0000 C   0  0  0  0  0  0
   -1.3298    1.4079    0.0000 C   0  0  0  0  0  0
   -1.3298   -1.4419    0.0000 C   0  0  0  0  0  0
    2.5151   -0.7179    0.0000 O   0  0  0  0  0  0
    3.1558   -0.3478    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  19
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1   8    0.0000   -0.6329
M  SAL   2  1  20
M  SBL   2  1  17
M  SMT   2 Me
M  SBV   2  17    0.0000    0.7479
M  SAL   3  2  21  22
M  SBL   3  1  24
M  SMT   3 OMe
M  SBV   3  24   -0.6690    0.3860
M  END
>  <NSC>
69187

>  <STRCTYPE>
K

>  <STRC>

$$$$$
69852
  Kekule  10110113562D

 15 13  0  0  0  0              6 V2000
    4.2349    0.1239    0.0000 N   0  0  0  0  0  0
    3.7349    0.9899    0.0000 C   0  0  0  0  0  0
    2.7349    0.9899    0.0000 C   0  0  0  0  0  0
    2.2349    1.8560    0.0000 C   0  0  0  0  0  0
    1.2349    1.8560    0.0000 N   0  0  0  0  0  0
    0.7349    0.9899    0.0000 C   0  0  0  0  0  0
   -0.2650    0.9899    0.0000 C   0  0  0  0  0  0
   -0.7649    1.8560    0.0000 C   0  0  0  0  0  0
   -1.7649    1.8560    0.0000 C   0  0  0  0  0  0
   -2.2649    0.9900    0.0000 N   0  0  0  0  0  0
   -3.2649    0.9900    0.0000 C   0  0  0  0  0  0
   -3.7649    0.1239    0.0000 C   0  0  0  0  0  0
   -4.7649    0.1239    0.0000 C   0  0  0  0  0  0
   -5.2649   -0.7420    0.0000 N   0  0  0  0  0  0
    4.7649   -1.3560    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1 14   1   2   3   4   5   6   7   8   9  10  11  12  13  14
M  SMT   1 H2N(CH2)3NH(CH2)4NH(CH2)3NH2
M  SAL   2  1  15
M  SMT   2 4HCl
M  END
>  <NSC>
69852

>  <STRCTYPE>
K

>  <STRC>

$$$$$
70422
  Kekule  10110113562D

 19 21  0  0  0  0             23 V2000
   -2.0134    1.0205    0.0000 C   0  0  0  0  0  0
   -2.0134    0.5195    0.0000 C   0  0  0  0  0  0
   -1.4835    0.5195    0.0000 C   0  0  0  0  0  0
   -1.4335    1.6005    0.0000 O   0  0  0  0  0  0
   -0.9174    1.0855    0.0000 C   0  0  0  0  0  0
    0.6374   -0.4704    0.0000 N   0  0  0  0  0  0
    0.6374   -1.0264    0.0000 C   0  0  0  0  0  0
    1.1794   -1.5674    0.0000 N   0  0  0  0  0  0
    1.7225   -1.0244    0.0000 C   0  0  0  0  0  0
    1.7225   -0.4704    0.0000 C   0  0  0  0  0  0
    2.2355    0.0425    0.0000 N   0  0  0  0  0  0
    2.2275   -1.5305    0.0000 C   0  0  0  0  0  0
    2.7035   -1.0554    0.0000 N   0  0  0  0  0  0
    2.7035   -0.4254    0.0000 C   0  0  0  0  0  0
   -2.4835    2.1205    0.0000 O   0  0  0  0  0  0
   -2.5434   -0.0104    0.0000 O   0  0  0  0  0  0
   -2.0134    2.1205    0.0000 C   0  0  0  0  0  0
   -1.4835   -0.0604    0.0000 O   0  0  0  0  0  0
    2.2275   -2.1105    0.0000 N   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  15
M  SBL   1  1  21
M  SMT   1 HO
M  SBV   1  21    0.4699    0.0000
M  SAL   2  1  16
M  SBL   2  1   5
M  SMT   2 HO
M  SBV   2   5    0.5299    0.5299
M  SAL   3  1  17
M  SBL   3  2   3  21
M  SMT   3 CH2
M  SBV   3   3    0.0000   -1.1000
M  SBV   3  21   -0.4699    0.0000
M  SAL   4  1  18
M  SBL   4  1   7
M  SMT   4 OH
M  SBV   4   7    0.0000    0.5799
M  SAL   5  1  19
M  SBL   5  1  19
M  SMT   5 NH2
M  SBV   5  19    0.0000    0.5799
M  END
>  <NSC>
70422

>  <STRCTYPE>
K

>  <STRC>

$$$$$
70845
  Kekule  10110113562D

 57 63  0  0  0  0             59 V2000
   -2.1800    2.5464    0.0000 O   0  0  0  0  0  0
   -1.1710    3.5304    0.0000 H   0  0  0  0  0  0
   -0.8580    2.5464    0.0000 O   0  0  0  0  0  0
    0.2470   -0.4685    0.0000 O   0  0  0  0  0  0
    0.2470    2.4954    0.0000 O   0  0  0  0  0  0
    2.4509   -1.3345    0.0000 O   0  0  0  0  0  0
    2.8899   -0.7545    0.0000 O   0  0  0  0  0  0
   -2.1700    3.3034    0.0000 C   0  0  0  0  0  0
   -2.8530    2.9084    0.0000 C   0  0  0  0  0  0
   -1.5190    2.9274    0.0000 C   0  0  0  0  0  0
   -2.8530    2.1714    0.0000 C   0  0  0  0  0  0
   -2.1800    1.7834    0.0000 C   0  0  0  0  0  0
   -1.5190    1.4014    0.0000 C   0  0  0  0  0  0
    2.8899    1.7764    0.0000 C   0  0  0  0  0  0
    2.2300    1.3944    0.0000 C   0  0  0  0  0  0
    3.5509    1.3944    0.0000 C   0  0  0  0  0  0
    1.5689    1.7764    0.0000 C   0  0  0  0  0  0
    0.9079    1.3944    0.0000 C   0  0  0  0  0  0
    0.2470    1.7764    0.0000 C   0  0  0  0  0  0
   -0.4129    1.3944    0.0000 C   0  0  0  0  0  0
   -0.8580    1.7834    0.0000 C   0  0  0  0  0  0
    2.2300    0.6314    0.0000 C   0  0  0  0  0  0
    0.9079    0.6314    0.0000 C   0  0  0  0  0  0
   -0.4129    0.6314    0.0000 C   0  0  0  0  0  0
   -1.5400    0.6734    0.0000 C   0  0  0  0  0  0
    3.5509    0.6314    0.0000 C   0  0  0  0  0  0
    1.5689    0.2504    0.0000 C   0  0  0  0  0  0
    2.8899    0.2504    0.0000 C   0  0  0  0  0  0
    0.2470    0.2504    0.0000 C   0  0  0  0  0  0
   -0.8790    0.2914    0.0000 C   0  0  0  0  0  0
    2.8899   -2.0955    0.0000 C   0  0  0  0  0  0
    2.4509   -2.8565    0.0000 C   0  0  0  0  0  0
    1.5720   -2.8565    0.0000 C   0  0  0  0  0  0
    1.5720   -1.3345    0.0000 C   0  0  0  0  0  0
    1.1329   -2.0955    0.0000 C   0  0  0  0  0  0
   -3.4630    3.2614    0.0000 N   0  0  0  0  0  0
   -4.1215    2.8821    0.0000 C   0  0  0  0  0  0
   -3.4622    4.0214    0.0000 C   0  0  0  0  0  0
   -3.4860    1.8064    0.0000 O   0  0  0  0  0  0
   -2.1700    3.9834    0.0000 O   0  0  0  0  0  0
   -2.1800    1.0164    0.0000 C   0  0  0  0  0  0
   -0.8790   -0.4665    0.0000 O   0  0  0  0  0  0
    1.1329   -1.4135    0.0000 O   0  0  0  0  0  0
    1.7911   -1.0335    0.0000 C   0  0  0  0  0  0
    1.5720   -3.6255    0.0000 O   0  0  0  0  0  0
    2.2301   -4.0054    0.0000 C   0  0  0  0  0  0
    1.5689   -0.4645    0.0000 O   0  0  0  0  0  0
    1.5720   -2.3825    0.0000 C   0  0  0  0  0  0
    1.5720   -1.9445    0.0000 C   0  0  0  0  0  0
    2.4509   -3.6255    0.0000 O   0  0  0  0  0  0
    3.1091   -4.0054    0.0000 C   0  0  0  0  0  0
    2.8899    2.4864    0.0000 C   0  0  0  0  0  0
    3.5481    2.8664    0.0000 O   0  0  0  0  0  0
    2.2318    2.8665    0.0000 O   0  0  0  0  0  0
    1.5736    2.4865    0.0000 C   0  0  0  0  0  0
    4.1739    1.7534    0.0000 C   0  0  0  0  0  0
    4.2289    1.0034    0.0000 O   0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  6  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 29  2  0  0  0  0
  5 19  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
 28  7  1  6  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  6  0  0  0
  9 11  1  0  0  0  0
  9 36  1  1  0  0  0
 11 12  1  0  0  0  0
 11 39  1  6  0  0  0
 12 13  1  0  0  0  0
 12 41  1  6  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  1  0  0  0
 15 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 56  1  6  0  0  0
 16 57  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 21  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 30 42  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 33 35  1  0  0  0  0
 33 45  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 34 49  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  6   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  3  36  37  38
M  SBL   1  1  16
M  SMT   1 Me2N
M  SBV   1  16    0.6100   -0.3530
M  SAL   2  1  39
M  SBL   2  1  18
M  SMT   2 HO
M  SBV   2  18    0.6330    0.3649
M  SAL   3  1  40
M  SBL   3  1  14
M  SMT   3 HO
M  SBV   3  14    0.0000   -0.6800
M  SAL   4  1  41
M  SBL   4  1  20
M  SMT   4 Me
M  SBV   4  20    0.0000    0.7669
M  SAL   5  1  42
M  SBL   5  1  46
M  SMT   5 HO
M  SBV   5  46    0.0000    0.7579
M  SAL   6  2  43  44
M  SBL   6  1  55
M  SMT   6 MeO
M  SBV   6  55    0.0000   -0.6820
M  SAL   7  2  45  46
M  SBL   7  1  51
M  SMT   7 MeO
M  SBV   7  51    0.0000    0.7690
M  SAL   8  1  47
M  SBL   8  1  45
M  SMT   8 HO
M  SBV   8  45    0.0000    0.7149
M  SAL   9  1  48
M  SBL   9  1  52
M  SMT   9 Me
M  SBV   9  52    0.0000   -0.4740
M  SAL  10  1  49
M  SBL  10  1  54
M  SMT  10 Me
M  SBV  10  54    0.0000    0.6100
M  SAL  11  2  50  51
M  SBL  11  1  49
M  SMT  11 OMe
M  SBV  11  49    0.0000    0.7690
M  SAL  12  4  52  53  54  55
M  SBL  12  1  25
M  SMT  12 C(O)OMe
M  SBV  12  25    0.0000   -0.7099
M  SAL  13  1  56
M  SBL  13  1  29
M  SMT  13 Me
M  SBV  13  29   -0.6229   -0.3589
M  SAL  14  1  57
M  SBL  14  1  30
M  SMT  14 OH
M  SBV  14  30   -0.6779    0.3910
M  END
>  <NSC>
70845

>  <STRCTYPE>
K

>  <STRC>

$$$$$
70929
  Kekule  10110113562D

 54 61  0  0  0  0             47 V2000
   -1.5759    0.0590    0.0000 O   0  0  0  0  0  0
   -0.6780    4.4840    0.0000 O   0  0  0  0  0  0
   -0.4699   -2.7009    0.0000 O   0  0  0  0  0  0
    0.0649    1.9020    0.0000 O   0  0  0  0  0  0
    0.7919    4.4670    0.0000 O   0  0  0  0  0  0
    1.1369    2.5890    0.0000 O   0  0  0  0  0  0
    1.5189   -0.6150    0.0000 O   0  0  0  0  0  0
    3.3869    2.5890    0.0000 O   0  0  0  0  0  0
    1.1619    3.8260    0.0000 C   0  0  0  0  0  0
    1.5069    3.2290    0.0000 C   0  0  0  0  0  0
    0.4219    3.8260    0.0000 C   0  0  0  0  0  0
   -0.2980    3.8260    0.0000 C   0  0  0  0  0  0
   -1.0580    3.8260    0.0000 C   0  0  0  0  0  0
    2.2460    3.2290    0.0000 C   0  0  0  0  0  0
    2.6149    2.5890    0.0000 C   0  0  0  0  0  0
    2.2460    1.9490    0.0000 C   0  0  0  0  0  0
    2.6139    1.3040    0.0000 C   0  0  0  0  0  0
    1.5069    1.9490    0.0000 C   0  0  0  0  0  0
    1.1469    1.3040    0.0000 C   0  0  0  0  0  0
    2.2469    0.6690    0.0000 C   0  0  0  0  0  0
    1.5160    0.6660    0.0000 C   0  0  0  0  0  0
    0.4110    1.3040    0.0000 C   0  0  0  0  0  0
    0.0419    0.6660    0.0000 C   0  0  0  0  0  0
    1.1469    0.0280    0.0000 C   0  0  0  0  0  0
    0.4099    0.0290    0.0000 C   0  0  0  0  0  0
   -0.6930    0.6660    0.0000 C   0  0  0  0  0  0
   -1.0609    0.0290    0.0000 C   0  0  0  0  0  0
    0.0419   -0.6079    0.0000 C   0  0  0  0  0  0
   -1.0609   -0.8339    0.0000 C   0  0  0  0  0  0
   -0.6930   -0.6079    0.0000 C   0  0  0  0  0  0
   -1.5759   -1.7279    0.0000 C   0  0  0  0  0  0
   -2.6080   -1.7279    0.0000 C   0  0  0  0  0  0
   -2.6080    0.0590    0.0000 C   0  0  0  0  0  0
   -3.1240   -0.8339    0.0000 C   0  0  0  0  0  0
    0.0419   -3.5889    0.0000 C   0  0  0  0  0  0
   -0.4699   -4.4760    0.0000 C   0  0  0  0  0  0
   -1.4950   -4.4760    0.0000 C   0  0  0  0  0  0
   -1.4950   -2.7009    0.0000 C   0  0  0  0  0  0
   -2.0069   -3.5889    0.0000 C   0  0  0  0  0  0
   -3.1240   -1.6039    0.0000 O   0  0  0  0  0  0
   -2.6080   -2.4719    0.0000 N   0  0  0  0  0  0
   -1.9671   -2.8419    0.0000 C   0  0  0  0  0  0
   -3.2488   -2.8419    0.0000 C   0  0  0  0  0  0
   -2.6080   -0.7019    0.0000 C   0  0  0  0  0  0
   -2.6080   -1.0399    0.0000 C   0  0  0  0  0  0
   -2.0069   -4.3749    0.0000 O   0  0  0  0  0  0
   -1.7180    3.8260    0.0000 C   0  0  0  0  0  0
   -1.4950   -2.0499    0.0000 C   0  0  0  0  0  0
   -1.4950   -3.8099    0.0000 N   0  0  0  0  0  0
   -0.8541   -3.4400    0.0000 C   0  0  0  0  0  0
   -0.8541   -4.1800    0.0000 C   0  0  0  0  0  0
   -1.0410    1.2690    0.0000 O   0  0  0  0  0  0
    1.5189    4.4440    0.0000 C   0  0  0  0  0  0
    3.3880    1.3040    0.0000 C   0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 35  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 53  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 41  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 37 49  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 39 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  40
M  SBL   1  1  50
M  SMT   1 HO
M  SBV   1  50    0.0000    0.7699
M  SAL   2  3  41  42  43
M  SBL   2  1  46
M  SMT   2 Me2N
M  SBV   2  46    0.0000    0.7439
M  SAL   3  1  44
M  SBL   3  1  49
M  SMT   3 Me
M  SBV   3  49    0.0000    0.7609
M  SAL   4  1  45
M  SBL   4  1  47
M  SMT   4 Me
M  SBV   4  47    0.0000   -0.6879
M  SAL   5  1  46
M  SBL   5  1  57
M  SMT   5 HO
M  SBV   5  57    0.0000    0.7859
M  SAL   6  1  47
M  SBL   6  1  20
M  SMT   6 Me
M  SBV   6  20    0.6599    0.0000
M  SAL   7  1  48
M  SBL   7  1  56
M  SMT   7 Me
M  SBV   7  56    0.0000   -0.6509
M  SAL   8  3  49  50  51
M  SBL   8  1  54
M  SMT   8 NMe2
M  SBV   8  54    0.0000   -0.6660
M  SAL   9  1  52
M  SBL   9  1  38
M  SMT   9 HO
M  SBV   9  38    0.3479   -0.6029
M  SAL  10  1  53
M  SBL  10  1  16
M  SMT  10 Me
M  SBV  10  16   -0.3570   -0.6180
M  SAL  11  1  54
M  SBL  11  1  26
M  SMT  11 Me
M  SBV  11  26   -0.7740    0.0000
M  END
>  <NSC>
70929

>  <STRCTYPE>
K

>  <STRC>

$$$$$
71300
  Kekule  10110113562D

 29 31  0  0  0  0             26 V2000
    0.1975   -1.2550    0.0000 O   0  0  0  0  0  0
    0.1975    0.9599    0.0000 O   0  0  0  0  0  0
    2.1795    0.9599    0.0000 C   0  0  0  0  0  0
    1.5415    0.5919    0.0000 C   0  0  0  0  0  0
    2.8175    0.5919    0.0000 C   0  0  0  0  0  0
    2.8175   -0.1450    0.0000 C   0  0  0  0  0  0
    1.5415   -0.1450    0.0000 C   0  0  0  0  0  0
    0.8345    0.5919    0.0000 C   0  0  0  0  0  0
    0.8345   -0.1450    0.0000 C   0  0  0  0  0  0
    2.1795   -0.5130    0.0000 C   0  0  0  0  0  0
    0.1975   -0.5130    0.0000 C   0  0  0  0  0  0
   -0.4404   -0.1450    0.0000 C   0  0  0  0  0  0
   -1.0784    0.9599    0.0000 C   0  0  0  0  0  0
   -0.4404    0.5919    0.0000 C   0  0  0  0  0  0
   -1.7164    0.5919    0.0000 C   0  0  0  0  0  0
   -1.7164   -0.1450    0.0000 C   0  0  0  0  0  0
   -1.0784   -0.5130    0.0000 C   0  0  0  0  0  0
   -2.3104    0.9349    0.0000 O   0  0  0  0  0  0
   -2.9513    0.5650    0.0000 C   0  0  0  0  0  0
   -2.3674   -0.5210    0.0000 O   0  0  0  0  0  0
   -3.0083   -0.1511    0.0000 C   0  0  0  0  0  0
   -1.0784    1.5959    0.0000 O   0  0  0  0  0  0
   -0.4375    1.9659    0.0000 C   0  0  0  0  0  0
   -1.0784   -1.2550    0.0000 O   0  0  0  0  0  0
   -0.4375   -1.6249    0.0000 C   0  0  0  0  0  0
    2.1795   -1.2600    0.0000 O   0  0  0  0  0  0
    2.8204   -1.6299    0.0000 C   0  0  0  0  0  0
    2.1795    1.5899    0.0000 O   0  0  0  0  0  0
    2.8204    1.9599    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  18  19
M  SBL   1  1  22
M  SMT   1 MeO
M  SBV   1  22    0.5939   -0.3430
M  SAL   2  2  20  21
M  SBL   2  1  24
M  SMT   2 MeO
M  SBV   2  24    0.6509    0.3760
M  SAL   3  2  22  23
M  SBL   3  1  20
M  SMT   3 MeO
M  SBV   3  20    0.0000   -0.6359
M  SAL   4  2  24  25
M  SBL   4  1  25
M  SMT   4 MeO
M  SBV   4  25    0.0000    0.7419
M  SAL   5  2  26  27
M  SBL   5  1  14
M  SMT   5 OMe
M  SBV   5  14    0.0000    0.7469
M  SAL   6  2  28  29
M  SBL   6  1   6
M  SMT   6 OMe
M  SBV   6   6    0.0000   -0.6299
M  END
>  <NSC>
71300

>  <STRCTYPE>
K

>  <STRC>

$$$$$
71851
  Kekule  10110113562D

 20 22  0  0  0  0             14 V2000
   -0.9795   -1.7195    0.0000 N   0  0  0  0  0  0
   -0.3455   -0.3174    0.0000 H   0  0  0  0  0  0
   -0.3455   -0.6215    0.0000 N   0  0  0  0  0  0
   -0.3455   -2.8514    0.0000 S   0  0  0  0  0  0
    0.3364    2.0694    0.0000 O   0  0  0  0  0  0
    0.9284   -0.6185    0.0000 N   0  0  0  0  0  0
    1.4514   -1.7195    0.0000 N   0  0  0  0  0  0
   -0.2565    1.6384    0.0000 C   0  0  0  0  0  0
   -0.0295    0.9424    0.0000 C   0  0  0  0  0  0
    0.7024    0.9424    0.0000 C   0  0  0  0  0  0
    0.9284    1.6384    0.0000 C   0  0  0  0  0  0
   -0.9795   -0.9875    0.0000 C   0  0  0  0  0  0
    1.4514   -0.9205    0.0000 C   0  0  0  0  0  0
    0.2884   -0.9875    0.0000 C   0  0  0  0  0  0
    0.2884   -1.7195    0.0000 C   0  0  0  0  0  0
   -0.3455   -2.0855    0.0000 C   0  0  0  0  0  0
   -0.9795   -0.2874    0.0000 N   0  0  0  0  0  0
   -1.5855    2.8498    0.0000 O   0  0  0  0  0  0
   -0.8565    2.8124    0.0000 C   0  0  0  0  0  0
   -0.0295    0.1724    0.0000 O   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  17
M  SBL   1  1  19
M  SMT   1 H2N
M  SBV   1  19    0.0000   -0.7000
M  SAL   2  2  18  19
M  SBL   2  1  15
M  SMT   2 HOCH2
M  SBV   2  15    0.5999   -1.1740
M  SAL   3  1  20
M  SBL   3  1  17
M  SMT   3 OH
M  SBV   3  17    0.0000    0.7699
M  END
>  <NSC>
71851

>  <STRCTYPE>
K

>  <STRC>

$$$$$
72961
  Kekule  10110113562D

 19 21  0  0  0  0             18 V2000
   -1.3009    1.6169    0.0000 N   0  0  0  0  0  0
   -0.6709    0.5260    0.0000 N   0  0  0  0  0  0
    0.6049    1.9909    0.0000 N   0  0  0  0  0  0
    0.6420   -0.8410    0.0000 O   0  0  0  0  0  0
    1.2300    0.8899    0.0000 N   0  0  0  0  0  0
    1.2300    1.6299    0.0000 N   0  0  0  0  0  0
   -0.6709    1.9809    0.0000 C   0  0  0  0  0  0
   -0.0410    1.6169    0.0000 C   0  0  0  0  0  0
   -0.0410    0.8899    0.0000 C   0  0  0  0  0  0
   -1.3009    0.8899    0.0000 C   0  0  0  0  0  0
    1.2300   -1.2679    0.0000 C   0  0  0  0  0  0
    1.0049   -1.9599    0.0000 C   0  0  0  0  0  0
    0.2780   -1.9599    0.0000 C   0  0  0  0  0  0
    0.0530   -1.2679    0.0000 C   0  0  0  0  0  0
   -0.6709    2.7269    0.0000 N   0  0  0  0  0  0
   -1.2769   -0.2173    0.0000 O   0  0  0  0  0  0
   -0.5469   -0.2199    0.0000 C   0  0  0  0  0  0
    0.2780   -2.7200    0.0000 O   0  0  0  0  0  0
    1.0049   -2.7200    0.0000 O   0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.0000   -0.7460
M  SAL   2  2  16  17
M  SBL   2  1  20
M  SMT   2 HOCH2
M  SBV   2  20    0.6000   -1.0479
M  SAL   3  1  18
M  SBL   3  1  19
M  SMT   3 HO
M  SBV   3  19    0.0000    0.7599
M  SAL   4  1  19
M  SBL   4  1  17
M  SMT   4 OH
M  SBV   4  17    0.0000    0.7599
M  END
>  <NSC>
72961

>  <STRCTYPE>
K

>  <STRC>

$$$$$
73306
  Kekule  10110113562D

 26 28  0  0  0  0             11 V2000
   -4.5560   -0.8125    0.0000 Cl  0  0  0  0  0  0
   -3.0650    1.4144    0.0000 Cl  0  0  0  0  0  0
   -1.7940    0.7824    0.0000 N   0  0  0  0  0  0
   -1.7940    1.0734    0.0000 H   0  0  0  0  0  0
   -0.5110    0.7964    0.0000 O   0  0  0  0  0  0
   -3.0650    0.7844    0.0000 C   0  0  0  0  0  0
   -3.7020    0.4164    0.0000 C   0  0  0  0  0  0
   -2.4280    0.4164    0.0000 C   0  0  0  0  0  0
   -2.4280   -0.3195    0.0000 C   0  0  0  0  0  0
   -3.7020   -0.3195    0.0000 C   0  0  0  0  0  0
   -1.1650   -0.3195    0.0000 C   0  0  0  0  0  0
   -1.1650    0.4194    0.0000 C   0  0  0  0  0  0
   -3.0650   -0.6875    0.0000 C   0  0  0  0  0  0
    2.7039    0.0484    0.0000 C   0  0  0  0  0  0
    3.3409   -0.3195    0.0000 C   0  0  0  0  0  0
    2.0659   -0.3195    0.0000 C   0  0  0  0  0  0
    3.3409   -1.0555    0.0000 C   0  0  0  0  0  0
    2.0659   -1.0555    0.0000 C   0  0  0  0  0  0
    2.7039   -1.4235    0.0000 C   0  0  0  0  0  0
   -0.3950   -0.3195    0.0000 N   0  0  0  0  0  0
   -0.0250    0.3213    0.0000 N   0  0  0  0  0  0
    0.7149    0.3213    0.0000 C   0  0  0  0  0  0
    1.0849   -0.3194    0.0000 S   0  0  0  0  0  0
    1.0849    0.9622    0.0000 N   0  0  0  0  0  0
    4.0239   -1.4505    0.0000 O   0  0  0  0  0  0
    4.6650   -1.0809    0.0000 C   0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  5  20  21  22  23  24
M  SBL   1  2  15  20
M  SMT   1 NNHCSNH
M  SBV   1  15   -0.7699    0.0000
M  SBV   1  20    0.9809   -1.2817
M  SAL   2  2  25  26
M  SBL   2  1  22
M  SMT   2 OMe
M  SBV   2  22   -0.6829    0.3949
M  END
>  <NSC>
73306

>  <STRCTYPE>
K

>  <STRC>

$$$$$
73413
  Kekule  10110113562D

 32 34  0  0  0  0             18 V2000
   -1.5355   -3.5249    0.0000 Na  0  0  0  0  0  0
    0.8744    1.4860    0.0000 N   0  0  0  0  0  0
    0.8744    0.7960    0.0000 N   0  0  0  0  0  0
    0.8744    3.6959    0.0000 C   0  0  0  0  0  0
    0.2354    3.3269    0.0000 C   0  0  0  0  0  0
    1.5134    3.3269    0.0000 C   0  0  0  0  0  0
   -0.3745    3.6939    0.0000 C   0  0  0  0  0  0
   -1.0124    3.3259    0.0000 C   0  0  0  0  0  0
    1.5134    2.5899    0.0000 C   0  0  0  0  0  0
    0.2354    2.5899    0.0000 C   0  0  0  0  0  0
   -1.0124    2.5880    0.0000 C   0  0  0  0  0  0
    0.8744    2.2209    0.0000 C   0  0  0  0  0  0
   -0.3745    2.2200    0.0000 C   0  0  0  0  0  0
    0.8744    0.1649    0.0000 C   0  0  0  0  0  0
    1.5134   -0.2040    0.0000 C   0  0  0  0  0  0
    0.2354   -0.2040    0.0000 C   0  0  0  0  0  0
   -0.4025    0.1649    0.0000 C   0  0  0  0  0  0
   -1.0415   -0.2040    0.0000 C   0  0  0  0  0  0
    1.5134   -0.9410    0.0000 C   0  0  0  0  0  0
    0.2354   -0.9410    0.0000 C   0  0  0  0  0  0
   -1.0415   -0.9410    0.0000 C   0  0  0  0  0  0
    0.8744   -1.3099    0.0000 C   0  0  0  0  0  0
   -0.4025   -1.3099    0.0000 C   0  0  0  0  0  0
   -1.6935   -1.3179    0.0000 N   0  0  0  0  0  0
   -2.3345   -0.9484    0.0000 O   0  0  0  0  0  0
   -1.6930   -2.0579    0.0000 O   0  0  0  0  0  0
    0.8744   -2.0560    0.0000 S   0  0  0  0  0  0
    0.1344   -2.0559    0.0000 O   0  0  0  0  0  0
    1.6144   -2.0559    0.0000 O   0  0  0  0  0  0
    0.8744   -2.7960    0.0000 O   0  0  0  0  0  0
    2.1244    0.1489    0.0000 O   0  0  0  0  0  0
    2.1455    2.2239    0.0000 O   0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  24  25  26
M  SBL   1  1  28
M  SMT   1 O2N
M  SBV   1  28    0.6519    0.3769
M  SAL   2  4  27  28  29  30
M  SBL   2  1  29
M  SMT   2 SO3H
M  SBV   2  29    0.0000    0.7460
M  SAL   3  1  31
M  SBL   3  1  19
M  SMT   3 OH
M  SBV   3  19   -0.6109   -0.3530
M  SAL   4  1  32
M  SBL   4  1  12
M  SMT   4 OH
M  SBV   4  12   -0.6320    0.3660
M  END
>  <NSC>
73413

>  <STRCTYPE>
K

>  <STRC>

$$$$$
74420
  Kekule  10110113562D

 17 17  0  0  0  0             13 V2000
   -3.2999   -0.1539    0.0000 Cl  0  0  0  0  0  0
   -0.4350    1.0769    0.0000 C   0  0  0  0  0  0
    2.9449    1.7069    0.0000 C   0  0  0  0  0  0
    2.5750    1.0769    0.0000 C   0  0  0  0  0  0
    3.3149    1.0769    0.0000 C   0  0  0  0  0  0
   -1.8049    1.4449    0.0000 C   0  0  0  0  0  0
   -2.4430    1.0769    0.0000 C   0  0  0  0  0  0
   -1.1669    1.0769    0.0000 C   0  0  0  0  0  0
   -1.1669    0.3400    0.0000 C   0  0  0  0  0  0
   -2.4430    0.3400    0.0000 C   0  0  0  0  0  0
   -1.8049   -0.0280    0.0000 C   0  0  0  0  0  0
   -2.8350   -1.7450    0.0000 Cl  0  0  0  0  0  0
   -0.4350    1.7069    0.0000 N   0  0  0  0  0  0
    0.2058    2.0769    0.0000 N   0  0  0  0  0  0
    0.8467    1.7069    0.0000 C   0  0  0  0  0  0
    1.4875    2.0769    0.0000 N   0  0  0  0  0  0
    2.2360    1.7069    0.0000 N   0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  12
M  SMT   1 HCl
M  SAL   2  4  13  14  15  16
M  SBL   2  2   4  17
M  SMT   2 NNHC(NH2)
M  SBV   2   4    0.0000   -0.6299
M  SBV   2  17    1.3892    0.0000
M  SAL   3  1  17
M  SBL   3  1  17
M  SMT   3 NH
M  SBV   3  17   -1.3892   -0.0000
M  END
>  <NSC>
74420

>  <STRCTYPE>
K

>  <STRC>

$$$$$
76455
  Kekule  10110113562D

  2  0  0  0  0  0              5 V2000
   -0.0249   -0.2500    0.0000 R   0  0  0  0  0  0
   -0.0249   -0.7500    0.0000 R   0  0  0  0  0  0
A    1
Peliomycin
A    2
C46H76O14
M  END
>  <NSC>
76455

>  <STRCTYPE>
K

>  <STRC>

$$$$$
76747
  Kekule  10110113562D

 22 25  0  0  0  0             15 V2000
   -2.0959    0.8660    0.0000 H   0  0  0  0  0  0
   -2.0959    0.5740    0.0000 N   0  0  0  0  0  0
    2.2359    0.5440    0.0000 N   0  0  0  0  0  0
    3.4459    0.5740    0.0000 C   0  0  0  0  0  0
    4.0839    0.2060    0.0000 C   0  0  0  0  0  0
    2.8079    0.2060    0.0000 C   0  0  0  0  0  0
    4.0839   -0.5309    0.0000 C   0  0  0  0  0  0
    2.8079   -0.5309    0.0000 C   0  0  0  0  0  0
    3.4459   -0.8990    0.0000 C   0  0  0  0  0  0
    1.5459   -0.5309    0.0000 C   0  0  0  0  0  0
    1.5459    0.1840    0.0000 C   0  0  0  0  0  0
   -3.3660    0.5740    0.0000 C   0  0  0  0  0  0
   -2.7280    0.2060    0.0000 C   0  0  0  0  0  0
   -4.0040    0.2060    0.0000 C   0  0  0  0  0  0
   -2.7280   -0.5309    0.0000 C   0  0  0  0  0  0
   -4.0040   -0.5309    0.0000 C   0  0  0  0  0  0
   -3.3660   -0.8990    0.0000 C   0  0  0  0  0  0
   -1.4359   -0.5309    0.0000 C   0  0  0  0  0  0
   -1.4359    0.1840    0.0000 C   0  0  0  0  0  0
   -0.8090    0.5460    0.0000 C   0  0  0  0  0  0
   -0.6960   -0.5309    0.0000 C   0  0  0  0  0  0
    0.8659    0.7260    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  20
M  SBL   1  1  25
M  SMT   1 Me
M  SBV   1  25   -0.6269   -0.3619
M  SAL   2  1  21
M  SBL   2  2  14  24
M  SMT   2 CH
M  SBV   2  14    2.2419    0.0000
M  SBV   2  24   -0.7400    0.0000
M  SAL   3  1  22
M  SBL   3  1  15
M  SMT   3 Me
M  SBV   3  15    0.6800   -0.5419
M  END
>  <NSC>
76747

>  <STRCTYPE>
K

>  <STRC>

$$$$$
77021
  Kekule  10110113562D

 30 33  0  0  0  0             22 V2000
   -2.7239   -1.2660    0.0000 O   0  0  0  0  0  0
   -0.2160   -0.5450    0.0000 F   0  0  0  0  0  0
   -0.2160   -2.0449    0.0000 F   0  0  0  0  0  0
    0.4199    0.5149    0.0000 H   0  0  0  0  0  0
    1.0560   -0.5450    0.0000 H   0  0  0  0  0  0
    1.6899    1.3249    0.0000 C   0  0  0  0  0  0
    2.3220    0.9599    0.0000 C   0  0  0  0  0  0
    1.0560    0.9589    0.0000 C   0  0  0  0  0  0
    0.4199    1.3259    0.0000 C   0  0  0  0  0  0
   -0.2160    0.9589    0.0000 C   0  0  0  0  0  0
    2.3220    0.2249    0.0000 C   0  0  0  0  0  0
    1.0560    0.2249    0.0000 C   0  0  0  0  0  0
   -0.2160    0.2249    0.0000 C   0  0  0  0  0  0
    0.4199   -0.1430    0.0000 C   0  0  0  0  0  0
   -0.8519   -0.1430    0.0000 C   0  0  0  0  0  0
   -1.4800    0.1860    0.0000 C   0  0  0  0  0  0
   -2.1159   -0.1810    0.0000 C   0  0  0  0  0  0
    0.4199   -0.8770    0.0000 C   0  0  0  0  0  0
   -0.8519   -0.8770    0.0000 C   0  0  0  0  0  0
   -2.1159   -0.9149    0.0000 C   0  0  0  0  0  0
   -0.2160   -1.2439    0.0000 C   0  0  0  0  0  0
   -1.4800   -1.2830    0.0000 C   0  0  0  0  0  0
   -0.7999    1.2969    0.0000 O   0  0  0  0  0  0
   -0.8519    0.5349    0.0000 C   0  0  0  0  0  0
    1.0560    1.6539    0.0000 C   0  0  0  0  0  0
    1.6899    2.0049    0.0000 C   0  0  0  0  0  0
    2.3308    2.3749    0.0000 O   0  0  0  0  0  0
    1.0491    2.3750    0.0000 C   0  0  0  0  0  0
    0.4082    2.0050    0.0000 O   0  0  0  0  0  0
    2.6699    1.3249    0.0000 O   0  0  0  0  0  0
  1 20  2  0  0  0  0
 13  2  1  6  0  0  0
 21  3  1  6  0  0  0
 14  4  1  1  0  0  0
 12  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  1  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  23
M  SBL   1  1  16
M  SMT   1 HO
M  SBV   1  16    0.5839   -0.3380
M  SAL   2  1  24
M  SBL   2  1  24
M  SMT   2 Me
M  SBV   2  24    0.0000   -0.6780
M  SAL   3  1  25
M  SBL   3  1  13
M  SMT   3 Me
M  SBV   3  13    0.0000   -0.6949
M  SAL   4  4  26  27  28  29
M  SBL   4  1   8
M  SMT   4 COCH2OH
M  SBV   4   8    0.0000   -0.6800
M  SAL   5  1  30
M  SBL   5  1   9
M  SMT   5 OH
M  SBV   5   9   -0.9799    0.0000
M  END
>  <NSC>
77021

>  <STRCTYPE>
K

>  <STRC>

$$$$$
78365
  Kekule  10110113562D

 22 23  0  0  0  0             16 V2000
    4.3924   -0.9280    0.0000 Cl  0  0  0  0  0  0
    2.9774    0.6280    0.0000 C   0  0  0  0  0  0
    2.3374    0.2580    0.0000 C   0  0  0  0  0  0
    3.6174    0.2580    0.0000 C   0  0  0  0  0  0
    3.6174   -0.4809    0.0000 C   0  0  0  0  0  0
    2.3374   -0.4809    0.0000 C   0  0  0  0  0  0
    2.9774   -0.8509    0.0000 C   0  0  0  0  0  0
   -0.9344    0.6280    0.0000 C   0  0  0  0  0  0
   -1.5744    0.2580    0.0000 C   0  0  0  0  0  0
   -0.2934    0.2580    0.0000 C   0  0  0  0  0  0
   -0.2934   -0.4809    0.0000 C   0  0  0  0  0  0
   -1.5744   -0.4809    0.0000 C   0  0  0  0  0  0
   -0.9344   -0.8509    0.0000 C   0  0  0  0  0  0
   -2.2074   -0.8459    0.0000 O   0  0  0  0  0  0
   -2.8481   -0.4756    0.0000 C   0  0  0  0  0  0
   -3.4892   -0.8452    0.0000 C   0  0  0  0  0  0
   -4.1298   -0.4749    0.0000 C   0  0  0  0  0  0
   -4.7709   -0.8445    0.0000 C   0  0  0  0  0  0
    0.4654    0.2580    0.0000 N   0  0  0  0  0  0
    0.8354    0.8988    0.0000 C   0  0  0  0  0  0
    1.5754    0.8988    0.0000 N   0  0  0  0  0  0
    1.0454    0.8939    0.0000 N   0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  5  14  15  16  17  18
M  SBL   1  1  16
M  SMT   1 Me(CH2)3O
M  SBV   1  16    0.6330    0.3649
M  SAL   2  3  19  20  21
M  SBL   2  3  13  23   5
M  SMT   2 NHCNH
M  SBV   2  13   -0.7589    0.0000
M  SBV   2  23    0.2100   -0.0048
M  SBV   2   5    0.7620   -0.6408
M  SAL   3  1  22
M  SBL   3  1  23
M  SMT   3 NH
M  SBV   3  23   -0.2100    0.0048
M  END
>  <NSC>
78365

>  <STRCTYPE>
K

>  <STRC>

$$$$$
79451
  Kekule  10110113562D

 23 24  0  0  0  0             23 V2000
   -2.0974    0.9619    0.0000 C   0  0  0  0  0  0
   -2.7324    0.5949    0.0000 C   0  0  0  0  0  0
   -1.4614    0.5949    0.0000 C   0  0  0  0  0  0
   -1.4614   -0.1390    0.0000 C   0  0  0  0  0  0
   -2.7324   -0.1390    0.0000 C   0  0  0  0  0  0
   -2.0974   -0.5060    0.0000 C   0  0  0  0  0  0
    1.8095    0.9619    0.0000 C   0  0  0  0  0  0
    1.1735    0.5949    0.0000 C   0  0  0  0  0  0
    2.4455    0.5949    0.0000 C   0  0  0  0  0  0
    2.4455   -0.1390    0.0000 C   0  0  0  0  0  0
    1.1735   -0.1390    0.0000 C   0  0  0  0  0  0
    1.8095   -0.5060    0.0000 C   0  0  0  0  0  0
   -2.0974    1.5929    0.0000 C   0  0  0  0  0  0
   -2.0974   -1.2590    0.0000 N   0  0  0  0  0  0
   -1.4565   -1.6289    0.0000 O   0  0  0  0  0  0
   -2.7382   -1.6289    0.0000 O   0  0  0  0  0  0
   -0.7274    0.5949    0.0000 N   0  0  0  0  0  0
   -0.3574    1.2358    0.0000 C   0  0  0  0  0  0
   -0.9461    0.7875    0.0000 O   0  0  0  0  0  0
    0.5115   -0.5210    0.0000 O   0  0  0  0  0  0
    1.8095   -1.2580    0.0000 N   0  0  0  0  0  0
    2.4504   -1.6279    0.0000 O   0  0  0  0  0  0
    1.1687   -1.6279    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  13
M  SBL   1  1   3
M  SMT   1 Me
M  SBV   1   3    0.0000   -0.6309
M  SAL   2  3  14  15  16
M  SBL   2  1   9
M  SMT   2 NO2
M  SBV   2   9    0.0000    0.7530
M  SAL   3  3  17  18  19
M  SBL   3  2   6  13
M  SMT   3 NHCO
M  SBV   3   6   -0.7340    0.0000
M  SBV   3  13    1.5310   -0.6408
M  SAL   4  1  20
M  SBL   4  1  17
M  SMT   4 HO
M  SBV   4  17    0.6620    0.3819
M  SAL   5  3  21  22  23
M  SBL   5  1  18
M  SMT   5 NO2
M  SBV   5  18    0.0000    0.7520
M  END
>  <NSC>
79451

>  <STRCTYPE>
K

>  <STRC>

$$$$$
79456
  Kekule  10110113562D

 21 22  0  0  0  0             23 V2000
    1.4939    1.3754    0.0000 C   0  0  0  0  0  0
    2.1339    1.0054    0.0000 C   0  0  0  0  0  0
    0.8539    1.0054    0.0000 C   0  0  0  0  0  0
    2.1339    0.2674    0.0000 C   0  0  0  0  0  0
    0.8539    0.2674    0.0000 C   0  0  0  0  0  0
    1.4939   -0.1025    0.0000 C   0  0  0  0  0  0
   -2.1870    1.3754    0.0000 C   0  0  0  0  0  0
   -2.8269    1.0054    0.0000 C   0  0  0  0  0  0
   -1.5470    1.0054    0.0000 C   0  0  0  0  0  0
   -1.5470    0.2674    0.0000 C   0  0  0  0  0  0
   -2.8269    0.2674    0.0000 C   0  0  0  0  0  0
   -2.1870   -0.1025    0.0000 C   0  0  0  0  0  0
   -2.1870   -0.8345    0.0000 N   0  0  0  0  0  0
   -1.5461   -1.2044    0.0000 O   0  0  0  0  0  0
   -2.8278   -1.2044    0.0000 O   0  0  0  0  0  0
   -0.9070   -0.1025    0.0000 O   0  0  0  0  0  0
   -0.7870    1.0054    0.0000 C   0  0  0  0  0  0
   -0.4170    1.6463    0.0000 O   0  0  0  0  0  0
   -0.4170    0.3646    0.0000 N   0  0  0  0  0  0
   -0.1320   -0.3025    0.0000 C   0  0  0  0  0  0
    2.7660   -0.0985    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  3  13  14  15
M  SBL   1  1  18
M  SMT   1 NO2
M  SBV   1  18    0.0000    0.7319
M  SAL   2  1  16
M  SBL   2  1  16
M  SMT   2 OH
M  SBV   2  16   -0.6399    0.3700
M  SAL   3  3  17  18  19
M  SBL   3  2  14   5
M  SMT   3 CONH
M  SBV   3  14   -0.7599    0.0000
M  SBV   3   5    1.2710    0.6408
M  SAL   4  1  20
M  SBL   4  1   9
M  SMT   4 Me
M  SBV   4   9    0.9860    0.5700
M  SAL   5  1  21
M  SBL   5  1   7
M  SMT   5 Me
M  SBV   5   7   -0.6320    0.3660
M  END
>  <NSC>
79456

>  <STRCTYPE>
K

>  <STRC>

$$$$$
79688
  Kekule  10110113562D

 32 34  0  0  0  0             39 V2000
    0.4027    4.4329    0.0000 O   0  0  0  0  0  0
    0.4027    0.1649    0.0000 N   0  0  0  0  0  0
    1.6687    4.4279    0.0000 O   0  0  0  0  0  0
   -0.8652    4.4349    0.0000 C   0  0  0  0  0  0
   -1.5032    4.0669    0.0000 C   0  0  0  0  0  0
   -0.2272    4.0669    0.0000 C   0  0  0  0  0  0
   -0.2272    3.3299    0.0000 C   0  0  0  0  0  0
   -1.5032    3.3299    0.0000 C   0  0  0  0  0  0
    0.4027    2.9599    0.0000 C   0  0  0  0  0  0
    1.0407    4.0649    0.0000 C   0  0  0  0  0  0
    1.0407    3.3279    0.0000 C   0  0  0  0  0  0
   -0.8652    2.9619    0.0000 C   0  0  0  0  0  0
    0.4027   -1.1550    0.0000 C   0  0  0  0  0  0
    1.0407   -1.5230    0.0000 C   0  0  0  0  0  0
   -0.2352   -1.5230    0.0000 C   0  0  0  0  0  0
    1.0407   -2.2600    0.0000 C   0  0  0  0  0  0
   -0.2352   -2.2600    0.0000 C   0  0  0  0  0  0
    0.4027   -2.6280    0.0000 C   0  0  0  0  0  0
   -2.0902    4.4059    0.0000 O   0  0  0  0  0  0
    0.4027    2.2249    0.0000 C   0  0  0  0  0  0
    0.4027    1.5349    0.0000 C   0  0  0  0  0  0
    1.0435    1.1650    0.0000 O   0  0  0  0  0  0
    0.4027    0.8549    0.0000 N   0  0  0  0  0  0
    0.4027   -0.5150    0.0000 C   0  0  0  0  0  0
    0.4027   -3.3650    0.0000 N   0  0  0  0  0  0
    1.0435   -3.7349    0.0000 C   0  0  0  0  0  0
    1.6844   -3.3649    0.0000 C   0  0  0  0  0  0
    2.3252   -3.7349    0.0000 Cl  0  0  0  0  0  0
    0.4027   -4.0550    0.0000 C   0  0  0  0  0  0
    1.0435   -4.4249    0.0000 C   0  0  0  0  0  0
    1.6844   -4.0549    0.0000 Cl  0  0  0  0  0  0
    1.6667   -1.1620    0.0000 C   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  19
M  SBL   1  1   9
M  SMT   1 HO
M  SBV   1   9    0.5869   -0.3389
M  SAL   2  1  20
M  SBL   2  2  15  26
M  SMT   2 CH2
M  SBV   2  15    0.0000    0.7349
M  SBV   2  26    0.0000   -0.6899
M  SAL   3  2  21  22
M  SBL   3  2  26  28
M  SMT   3 CO
M  SBV   3  26    0.0000    0.6899
M  SBV   3  28    0.0000   -0.6800
M  SAL   4  1  23
M  SBL   4  2   3  28
M  SMT   4 NH
M  SBV   4   3    0.0000   -0.6899
M  SBV   4  28    0.0000    0.6800
M  SAL   5  1  24
M  SBL   5  2   4  19
M  SMT   5 CH
M  SBV   5   4    0.0000    0.6800
M  SBV   5  19    0.0000   -0.6399
M  SAL   6  4  25  26  27  28
M  SBL   6  2  25  30
M  SMT   6 NCH2CH2Cl
M  SBV   6  25    0.0000    0.7370
M  SBV   6  30    0.0000   -0.6899
M  SAL   7  3  29  30  31
M  SBL   7  1  30
M  SMT   7 CH2CH2Cl
M  SBV   7  30    0.0000    0.6899
M  SAL   8  1  32
M  SBL   8  1  21
M  SMT   8 Me
M  SBV   8  21   -0.6260   -0.3609
M  END
>  <NSC>
79688

>  <STRCTYPE>
K

>  <STRC>

$$$$$
80087
  Kekule  10110113562D

 19 21  0  0  0  0             11 V2000
    0.5495    1.8174    0.0000 C   0  0  0  0  0  0
    1.1895    1.4484    0.0000 C   0  0  0  0  0  0
   -0.0904    1.4484    0.0000 C   0  0  0  0  0  0
    1.1895    0.7094    0.0000 C   0  0  0  0  0  0
   -0.0904    0.7094    0.0000 C   0  0  0  0  0  0
    0.5495    0.3394    0.0000 C   0  0  0  0  0  0
    0.5495   -1.0224    0.0000 C   0  0  0  0  0  0
    1.1705   -1.3815    0.0000 C   0  0  0  0  0  0
   -0.0684   -1.3795    0.0000 C   0  0  0  0  0  0
   -0.7084   -1.0105    0.0000 C   0  0  0  0  0  0
   -1.3484   -1.3795    0.0000 C   0  0  0  0  0  0
    1.1705   -2.1185    0.0000 C   0  0  0  0  0  0
   -0.0684   -2.1185    0.0000 C   0  0  0  0  0  0
   -1.3484   -2.1185    0.0000 C   0  0  0  0  0  0
   -0.7084   -2.4874    0.0000 C   0  0  0  0  0  0
    0.5495    2.4474    0.0000 N   0  0  0  0  0  0
    1.1904    2.8174    0.0000 C   0  0  0  0  0  0
   -0.0912    2.8175    0.0000 C   0  0  0  0  0  0
    0.5495   -0.3924    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  16  17  18
M  SBL   1  1   3
M  SMT   1 NMe2
M  SBV   1   3    0.0000   -0.6299
M  SAL   2  1  19
M  SBL   2  2   8  11
M  SMT   2 CH
M  SBV   2   8    0.0000    0.7319
M  SBV   2  11    0.0000   -0.6299
M  END
>  <NSC>
80087

>  <STRCTYPE>
K

>  <STRC>

$$$$$
80396
  Kekule  10110113562D

 18 19  0  0  0  0              6 V2000
   -0.1022    2.0187    0.0000 S   0  0  0  0  0  0
   -1.3772    2.0277    0.0000 C   0  0  0  0  0  0
   -0.7322    1.6547    0.0000 C   0  0  0  0  0  0
   -2.0222    1.6547    0.0000 C   0  0  0  0  0  0
   -0.7322    0.9097    0.0000 C   0  0  0  0  0  0
   -2.0222    0.9097    0.0000 C   0  0  0  0  0  0
    0.5527    0.9097    0.0000 C   0  0  0  0  0  0
    0.5527    1.6407    0.0000 C   0  0  0  0  0  0
   -1.3772    0.5377    0.0000 C   0  0  0  0  0  0
    1.1027    0.3597    0.0000 C   0  0  0  0  0  0
    1.8272    0.5538    0.0000 O   0  0  0  0  0  0
    0.9086   -0.3647    0.0000 C   0  0  0  0  0  0
    0.1842   -0.5588    0.0000 C   0  0  0  0  0  0
   -0.3461   -0.0285    0.0000 O   0  0  0  0  0  0
   -0.0099   -1.2832    0.0000 C   0  0  0  0  0  0
   -0.7343   -1.0891    0.0000 F   0  0  0  0  0  0
   -0.2040   -2.0077    0.0000 F   0  0  0  0  0  0
    0.7145   -1.4773    0.0000 F   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  9  10  11  12  13  14  15  16  17  18
M  SBL   1  1  11
M  SMT   1 COCH2COCF3
M  SBV   1  11   -0.5500    0.5500
M  END
>  <NSC>
80396

>  <STRCTYPE>
K

>  <STRC>

$$$$$
80756
  Kekule  10110113562D

 24 26  0  0  0  0             24 V2000
   -0.0904    3.0704    0.0000 N   0  0  0  0  0  0
   -1.3094    3.0694    0.0000 C   0  0  0  0  0  0
   -1.9484    2.7004    0.0000 C   0  0  0  0  0  0
   -0.7294    2.7014    0.0000 C   0  0  0  0  0  0
   -0.7294    1.9644    0.0000 C   0  0  0  0  0  0
   -1.9484    1.9634    0.0000 C   0  0  0  0  0  0
   -0.0904    1.5954    0.0000 C   0  0  0  0  0  0
    0.5485    2.7014    0.0000 C   0  0  0  0  0  0
    0.5485    1.9644    0.0000 C   0  0  0  0  0  0
   -1.3094    1.5944    0.0000 C   0  0  0  0  0  0
   -0.0904   -0.4605    0.0000 C   0  0  0  0  0  0
   -0.7294   -0.8295    0.0000 C   0  0  0  0  0  0
    0.5485   -0.8295    0.0000 C   0  0  0  0  0  0
    0.5485   -1.5665    0.0000 C   0  0  0  0  0  0
   -0.7294   -1.5665    0.0000 C   0  0  0  0  0  0
   -0.0904   -1.9355    0.0000 C   0  0  0  0  0  0
   -1.3794   -1.9425    0.0000 O   0  0  0  0  0  0
   -2.0206   -1.5730    0.0000 C   0  0  0  0  0  0
   -0.0904    0.1704    0.0000 C   0  0  0  0  0  0
   -0.0904    0.8504    0.0000 C   0  0  0  0  0  0
   -0.0904   -2.6805    0.0000 O   0  0  0  0  0  0
    0.5503   -3.0504    0.0000 C   0  0  0  0  0  0
    1.1595   -0.4765    0.0000 O   0  0  0  0  0  0
    1.8004   -0.8463    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  17  18
M  SBL   1  1  21
M  SMT   1 MeO
M  SBV   1  21    0.6499    0.3759
M  SAL   2  1  19
M  SBL   2  2  15  24
M  SMT   2 CH
M  SBV   2  15    0.0000   -0.6310
M  SBV   2  24    0.0000    0.6800
M  SAL   3  1  20
M  SBL   3  2  11  24
M  SMT   3 CH
M  SBV   3  11    0.0000    0.7450
M  SBV   3  24    0.0000   -0.6800
M  SAL   4  2  21  22
M  SBL   4  1  22
M  SMT   4 OMe
M  SBV   4  22    0.0000    0.7450
M  SAL   5  2  23  24
M  SBL   5  1  18
M  SMT   5 OMe
M  SBV   5  18   -0.6110   -0.3529
M  END
>  <NSC>
80756

>  <STRCTYPE>
K

>  <STRC>

$$$$$
82025
  Kekule  10110113562D

 23 24  0  0  0  0             23 V2000
    2.3295    1.3754    0.0000 C   0  0  0  0  0  0
    1.6905    1.0074    0.0000 C   0  0  0  0  0  0
    2.9685    1.0074    0.0000 C   0  0  0  0  0  0
    2.9685    0.2694    0.0000 C   0  0  0  0  0  0
    1.6905    0.2694    0.0000 C   0  0  0  0  0  0
    2.3295   -0.0985    0.0000 C   0  0  0  0  0  0
   -1.5704    1.3754    0.0000 C   0  0  0  0  0  0
   -2.2084    1.0074    0.0000 C   0  0  0  0  0  0
   -0.9314    1.0074    0.0000 C   0  0  0  0  0  0
   -0.9314    0.2694    0.0000 C   0  0  0  0  0  0
   -2.2084    0.2694    0.0000 C   0  0  0  0  0  0
   -1.5704   -0.0985    0.0000 C   0  0  0  0  0  0
   -3.1504   -0.2735    0.0000 C   0  0  0  0  0  0
   -0.2534   -0.1215    0.0000 N   0  0  0  0  0  0
    0.3872    0.2488    0.0000 O   0  0  0  0  0  0
   -0.2530   -0.8615    0.0000 O   0  0  0  0  0  0
   -0.1804    1.0074    0.0000 N   0  0  0  0  0  0
    0.1895    1.6483    0.0000 C   0  0  0  0  0  0
   -0.4023    1.2042    0.0000 O   0  0  0  0  0  0
    1.0675   -0.0905    0.0000 O   0  0  0  0  0  0
    2.3295   -0.8345    0.0000 N   0  0  0  0  0  0
    2.9704   -1.2044    0.0000 O   0  0  0  0  0  0
    1.6887   -1.2044    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  13
M  SBL   1  1  18
M  SMT   1 Me
M  SBV   1  18    0.9419    0.5430
M  SAL   2  3  14  15  16
M  SBL   2  1  16
M  SMT   2 NO2
M  SBV   2  16   -0.6780    0.3910
M  SAL   3  3  17  18  19
M  SBL   3  2  14   4
M  SMT   3 NHCO
M  SBV   3  14   -0.7510    0.0000
M  SBV   3   4    1.5010   -0.6408
M  SAL   4  1  20
M  SBL   4  1   8
M  SMT   4 HO
M  SBV   4   8    0.6230    0.3599
M  SAL   5  3  21  22  23
M  SBL   5  1   9
M  SMT   5 NO2
M  SBV   5   9    0.0000    0.7359
M  END
>  <NSC>
82025

>  <STRCTYPE>
K

>  <STRC>

$$$$$
82116
  Kekule  10110113562D

 17 16  0  0  0  0             46 V2000
   -0.7939   -0.4590    0.0000 N   0  0  0  0  0  0
    1.4260   -0.4590    0.0000 N   0  0  0  0  0  0
   -3.5369   -0.4590    0.0000 N   0  0  0  0  0  0
   -2.6169   -0.4590    0.0000 C   0  0  0  0  0  0
   -2.1670    0.3204    0.0000 S   0  0  0  0  0  0
   -1.7169   -0.4590    0.0000 N   0  0  0  0  0  0
   -0.5239    0.3204    0.0000 C   0  0  0  0  0  0
   -0.0739   -0.4590    0.0000 C   0  0  0  0  0  0
    0.8180    0.6289    0.0000 C   0  0  0  0  0  0
    1.7060    0.4828    0.0000 O   0  0  0  0  0  0
    2.2766    1.1788    0.0000 C   0  0  0  0  0  0
    3.1647    1.0326    0.0000 C   0  0  0  0  0  0
    2.0910   -0.4590    0.0000 N   0  0  0  0  0  0
    3.0210   -0.4590    0.0000 C   0  0  0  0  0  0
    3.4709    0.3204    0.0000 S   0  0  0  0  0  0
    3.7280    0.6289    0.0000 C   0  0  0  0  0  0
    3.9110   -0.4590    0.0000 N   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1   3
M  SBL   1  1   5
M  SMT   1 H2N
M  SBV   1   5    0.9199    0.0000
M  SAL   2  2   4   5
M  SBL   2  2   5   7
M  SMT   2 CS
M  SBV   2   5   -0.9199    0.0000
M  SBV   2   7    0.8999    0.0000
M  SAL   3  1   6
M  SBL   3  2   1   7
M  SMT   3 NH
M  SBV   3   1    0.9230    0.0000
M  SBV   3   7   -0.8999    0.0000
M  SAL   4  2   7   8
M  SBL   4  3   2   3   9
M  SMT   4 CHC
M  SBV   4   2   -0.2700   -0.7794
M  SBV   4   3    1.5000    0.0000
M  SBV   4   9    0.8920    1.0880
M  SAL   5  4   9  10  11  12
M  SBL   5  2   9  11
M  SMT   5 CH(OEt)
M  SBV   5   9   -0.8920   -1.0880
M  SBV   5  11    2.9099    0.0000
M  SAL   6  1  13
M  SBL   6  2   4  14
M  SMT   6 NH
M  SBV   6   4   -0.6649    0.0000
M  SBV   6  14    0.9300    0.0000
M  SAL   7  2  14  15
M  SBL   7  2  14  16
M  SMT   7 CS
M  SBV   7  14   -0.9300    0.0000
M  SBV   7  16    0.8899    0.0000
M  SAL   8  1  16
M  SBL   8  1  11
M  SMT   8 Me
M  SBV   8  11   -2.9099    0.0000
M  SAL   9  1  17
M  SBL   9  1  16
M  SMT   9 NH2
M  SBV   9  16   -0.8899    0.0000
M  END
>  <NSC>
82116

>  <STRCTYPE>
K

>  <STRC>

$$$$$
83265
  Kekule  10110113562D

 26 28  0  0  0  0             21 V2000
    0.0090   -0.9150    0.0000 S   0  0  0  0  0  0
   -0.4909   -0.0490    0.0000 C   0  0  0  0  0  0
   -1.3569   -0.5490    0.0000 C   0  0  0  0  0  0
   -1.3569   -1.5490    0.0000 C   0  0  0  0  0  0
   -2.2230   -2.0490    0.0000 C   0  0  0  0  0  0
   -3.0890   -1.5490    0.0000 C   0  0  0  0  0  0
   -3.0890   -0.5490    0.0000 C   0  0  0  0  0  0
   -2.2229   -0.0490    0.0000 C   0  0  0  0  0  0
   -0.9909    0.8169    0.0000 C   0  0  0  0  0  0
   -1.3690    1.1760    0.0000 C   0  0  0  0  0  0
   -1.8690    2.0420    0.0000 C   0  0  0  0  0  0
   -1.9909    2.5490    0.0000 C   0  0  0  0  0  0
   -0.9909    2.5490    0.0000 C   0  0  0  0  0  0
   -0.4909    1.6829    0.0000 C   0  0  0  0  0  0
    0.3750    0.4509    0.0000 C   0  0  0  0  0  0
    0.5510    1.1460    0.0000 C   0  0  0  0  0  0
    1.4171    1.6460    0.0000 C   0  0  0  0  0  0
    2.1071    1.4509    0.0000 C   0  0  0  0  0  0
    2.1071    0.4509    0.0000 C   0  0  0  0  0  0
    1.2410   -0.0490    0.0000 C   0  0  0  0  0  0
    0.3190   -0.9150    0.0000 C   0  0  0  0  0  0
    1.0890   -0.9150    0.0000 C   0  0  0  0  0  0
    1.5890   -0.0490    0.0000 C   0  0  0  0  0  0
    2.5890   -0.0490    0.0000 O   0  0  0  0  0  0
    1.0890    0.8169    0.0000 O   0  0  0  0  0  0
    1.0890   -1.7850    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  5  16  17  18  19  20
M  SBL   1  1   2
M  SMT   1 Ph3CS
M  SBV   1   2    0.3100    0.0000
M  SAL   2  1  21
M  SBL   2  2   2  24
M  SMT   2 CH2
M  SBV   2   2   -0.3100    0.0000
M  SBV   2  24    0.7699    0.0000
M  SAL   3  4  22  23  24  25
M  SBL   3  2  24  26
M  SMT   3 CHCO2H
M  SBV   3  24   -0.7699    0.0000
M  SBV   3  26    0.0000   -0.8700
M  SAL   4  1  26
M  SBL   4  1  26
M  SMT   4 NH2
M  SBV   4  26    0.0000    0.8700
M  END
>  <NSC>
83265

>  <STRCTYPE>
K

>  <STRC>

$$$$$
84074
  Kekule  10110113562D

 24 25  0  0  0  0              8 V2000
   -2.0169   -2.7849    0.0000 Br  0  5  0  0  0  0
    0.0129    0.7949    0.0000 P   0  3  0  0  0  0
    0.0129    2.9549    0.0000 C   0  0  0  0  0  0
    0.6469    2.5889    0.0000 C   0  0  0  0  0  0
   -0.6210    2.5889    0.0000 C   0  0  0  0  0  0
    0.6469    1.8569    0.0000 C   0  0  0  0  0  0
   -0.6210    1.8569    0.0000 C   0  0  0  0  0  0
    0.0129    1.4910    0.0000 C   0  0  0  0  0  0
    1.9129    1.1610    0.0000 C   0  0  0  0  0  0
    2.5470    0.7949    0.0000 C   0  0  0  0  0  0
    1.2790    0.7949    0.0000 C   0  0  0  0  0  0
    2.5470    0.0629    0.0000 C   0  0  0  0  0  0
    1.2790    0.0629    0.0000 C   0  0  0  0  0  0
    1.9129   -0.3030    0.0000 C   0  0  0  0  0  0
   -2.0970    1.1610    0.0000 C   0  0  0  0  0  0
   -2.7309    0.7949    0.0000 C   0  0  0  0  0  0
   -1.4630    0.7949    0.0000 C   0  0  0  0  0  0
   -1.4630    0.0629    0.0000 C   0  0  0  0  0  0
   -2.7309    0.0629    0.0000 C   0  0  0  0  0  0
   -2.0970   -0.3030    0.0000 C   0  0  0  0  0  0
   -0.1170   -1.3090    0.0000 C   0  0  0  0  0  0
   -0.7705   -1.6343    0.0000 C   0  0  0  0  0  0
   -1.3789   -1.2310    0.0000 C   0  0  0  0  0  0
   -2.0324   -1.5563    0.0000 Br  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  STY  1   1 SUP
M  SAL   1  4  21  22  23  24
M  SBL   1  1   4
M  SMT   1 (CH2)3Br
M  SBV   1   4    0.1299    2.1040
M  END
>  <NSC>
84074

>  <STRCTYPE>
K

>  <STRC>

$$$$$
85236
  Kekule  10110113562D

 22 24  0  0  0  0             18 V2000
   -2.4955   -0.9514    0.0000 O   0  0  0  0  0  0
   -0.9145    0.9544    0.0000 H   0  0  0  0  0  0
    0.7334   -1.1985    0.0000 H   0  0  0  0  0  0
    0.7114    0.9815    0.0000 H   0  0  0  0  0  0
    1.1575    0.6655    0.0000 O   0  0  0  0  0  0
    2.4305    0.6355    0.0000 O   0  0  0  0  0  0
    0.2594    0.9935    0.0000 C   0  0  0  0  0  0
    0.5294    0.3035    0.0000 C   0  0  0  0  0  0
   -0.4805    0.9935    0.0000 C   0  0  0  0  0  0
   -0.7405    0.3035    0.0000 C   0  0  0  0  0  0
   -1.3735    0.6685    0.0000 C   0  0  0  0  0  0
   -1.9805    0.3185    0.0000 C   0  0  0  0  0  0
    0.5294   -0.4364    0.0000 C   0  0  0  0  0  0
   -0.7405   -0.4364    0.0000 C   0  0  0  0  0  0
   -1.9805   -0.4364    0.0000 C   0  0  0  0  0  0
   -0.1055   -0.8035    0.0000 C   0  0  0  0  0  0
    1.8194   -0.4364    0.0000 C   0  0  0  0  0  0
    1.8194    0.2835    0.0000 C   0  0  0  0  0  0
   -0.9415   -1.1864    0.0000 C   0  0  0  0  0  0
   -0.7955    1.5394    0.0000 C   0  0  0  0  0  0
   -0.1055   -1.5935    0.0000 O   0  0  0  0  0  0
    2.3494   -0.9664    0.0000 C   0  0  0  0  0  0
  1 15  2  0  0  0  0
 10  2  1  6  0  0  0
 13  3  1  6  0  0  0
  8  4  1  6  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  19
M  SBL   1  1  21
M  SMT   1 Me
M  SBV   1  21    0.2010    0.7500
M  SAL   2  1  20
M  SBL   2  1  12
M  SMT   2 Me
M  SBV   2  12    0.3149   -0.5459
M  SAL   3  1  21
M  SBL   3  1  22
M  SMT   3 OH
M  SBV   3  22    0.0000    0.7899
M  SAL   4  1  22
M  SBL   4  1  24
M  SMT   4 CH2
M  SBV   4  24   -0.5299    0.5299
M  END
>  <NSC>
85236

>  <STRCTYPE>
K

>  <STRC>

$$$$$
85561
  Kekule  10110113562D

 32 34  0  0  0  0             19 V2000
   -1.5539   -4.0250    0.0000 Na  0  3  0  0  0  0
   -0.4129    0.9760    0.0000 N   0  0  0  0  0  0
   -0.4129    0.2959    0.0000 N   0  0  0  0  0  0
    1.5250    4.1949    0.0000 C   0  0  0  0  0  0
    0.8650    3.8269    0.0000 C   0  0  0  0  0  0
    2.1639    3.8259    0.0000 C   0  0  0  0  0  0
    0.2260    4.1959    0.0000 C   0  0  0  0  0  0
   -0.4129    3.8269    0.0000 C   0  0  0  0  0  0
    2.1639    3.0880    0.0000 C   0  0  0  0  0  0
    0.8650    3.0889    0.0000 C   0  0  0  0  0  0
   -0.4129    3.0889    0.0000 C   0  0  0  0  0  0
    1.5250    2.7189    0.0000 C   0  0  0  0  0  0
    0.2260    2.7200    0.0000 C   0  0  0  0  0  0
   -0.4129   -0.3349    0.0000 C   0  0  0  0  0  0
    0.2260   -0.7040    0.0000 C   0  0  0  0  0  0
   -1.0519   -0.7040    0.0000 C   0  0  0  0  0  0
   -1.6909   -0.3349    0.0000 C   0  0  0  0  0  0
   -2.3299   -0.7040    0.0000 C   0  0  0  0  0  0
    0.2260   -1.4420    0.0000 C   0  0  0  0  0  0
   -1.0519   -1.4420    0.0000 C   0  0  0  0  0  0
   -2.3299   -1.4420    0.0000 C   0  0  0  0  0  0
   -0.4129   -1.8110    0.0000 C   0  0  0  0  0  0
   -1.6909   -1.8110    0.0000 C   0  0  0  0  0  0
   -1.6909   -2.5549    0.0000 N   0  0  0  0  0  0
   -1.0501   -2.9249    0.0000 O   0  0  0  0  0  0
   -2.3318   -2.9249    0.0000 O   0  0  0  0  0  0
   -0.4129   -2.5560    0.0000 S   0  0  0  0  0  0
   -1.1529   -2.5559    0.0000 O   0  0  0  0  0  0
    0.3270   -2.5559    0.0000 O   0  0  0  0  0  0
   -0.4130   -3.2960    0.0000 O   0  0  0  0  0  0
    0.2260    1.9860    0.0000 O   0  0  0  0  0  0
    0.8370   -0.3510    0.0000 O   0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  1   1   1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  24  25  26
M  SBL   1  1  29
M  SMT   1 O2N
M  SBV   1  29    0.0000    0.7439
M  SAL   2  4  27  28  29  30
M  SBL   2  1  28
M  SMT   2 SO3H
M  SBV   2  28    0.0000    0.7450
M  SAL   3  1  31
M  SBL   3  1  15
M  SMT   3 HO
M  SBV   3  15    0.0000    0.7339
M  SAL   4  1  32
M  SBL   4  1  19
M  SMT   4 OH
M  SBV   4  19   -0.6110   -0.3529
M  END
>  <NSC>
85561

>  <STRCTYPE>
K

>  <STRC>

$$$$$
85998
  Kekule  10110113562D

 18 17  0  0  0  0             51 V2000
   -0.7649    0.3184    0.0000 C   0  0  0  0  0  0
    0.2240    0.1712    0.0000 O   0  0  0  0  0  0
   -1.0549    1.1414    0.0000 C   0  0  0  0  0  0
   -1.3449   -0.4115    0.0000 C   0  0  0  0  0  0
   -2.3340   -0.2642    0.0000 O   0  0  0  0  0  0
   -1.3449   -1.1515    0.0000 C   0  0  0  0  0  0
   -0.4789   -1.6514    0.0000 O   0  0  0  0  0  0
   -1.0549    1.8514    0.0000 C   0  0  0  0  0  0
   -0.1889    2.3514    0.0000 O   0  0  0  0  0  0
   -1.0549   -1.8914    0.0000 C   0  0  0  0  0  0
   -0.7649    1.1414    0.0000 N   0  0  0  0  0  0
   -0.2339   -1.8914    0.0000 O   0  0  0  0  0  0
   -0.2349    1.1414    0.0000 C   0  0  0  0  0  0
    0.2649    2.0075    0.0000 O   0  0  0  0  0  0
    0.2950    1.1414    0.0000 N   0  0  0  0  0  0
    0.7949    2.0075    0.0000 N   0  0  0  0  0  0
    1.7949    2.0075    0.0000 O   0  0  0  0  0  0
    0.7949    0.2754    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  2   1   2
M  SBL   1  2   2   3
M  SMT   1 HOCH
M  SBV   1   2   -0.2899    0.8230
M  SBV   1   3   -0.5799   -0.7299
M  SAL   2  1   3
M  SBL   2  3   2   4   5
M  SMT   2 HC
M  SBV   2   2    0.2899   -0.8230
M  SBV   2   4    0.0000    0.7099
M  SBV   2   5    0.2899    0.0000
M  SAL   3  2   4   5
M  SBL   3  2   3   7
M  SMT   3 HCOH
M  SBV   3   3    0.5799    0.7299
M  SBV   3   7    0.0000   -0.7400
M  SAL   4  2   6   7
M  SBL   4  2   7   9
M  SMT   4 HCOH
M  SBV   4   7    0.0000    0.7400
M  SBV   4   9    0.2899   -0.7399
M  SAL   5  2   8   9
M  SBL   5  1   4
M  SMT   5 CHO
M  SBV   5   4    0.0000   -0.7099
M  SAL   6  1  10
M  SBL   6  2   9  11
M  SMT   6 CH2
M  SBV   6   9   -0.2899    0.7399
M  SBV   6  11    0.8210    0.0000
M  SAL   7  1  11
M  SBL   7  2   5  12
M  SMT   7 NH
M  SBV   7   5   -0.2899    0.0000
M  SBV   7  12    0.5299    0.0000
M  SAL   8  1  12
M  SBL   8  1  11
M  SMT   8 OH
M  SBV   8  11   -0.8210    0.0000
M  SAL   9  2  13  14
M  SBL   9  2  12  14
M  SMT   9 CO
M  SBV   9  12   -0.5299    0.0000
M  SBV   9  14    0.5299    0.0000
M  SAL  10  4  15  16  17  18
M  SBL  10  1  14
M  SMT  10 N(NO)Me
M  SBV  10  14   -0.5299    0.0000
M  END
>  <NSC>
85998

>  <STRCTYPE>
K

>  <STRC>

$$$$$
86100
  Kekule  10110113562D

 19 22  0  0  0  0              6 V2000
   -2.5844   -0.6970    0.0000 N   0  0  0  0  0  0
    0.5885    0.4080    0.0000 N   0  0  0  0  0  0
    0.5885    0.6989    0.0000 H   0  0  0  0  0  0
   -0.6714    0.4080    0.0000 C   0  0  0  0  0  0
   -1.3075    0.0399    0.0000 C   0  0  0  0  0  0
   -0.0354    0.0399    0.0000 C   0  0  0  0  0  0
   -1.9474    0.4050    0.0000 C   0  0  0  0  0  0
   -2.5844    0.0380    0.0000 C   0  0  0  0  0  0
   -0.0354   -0.7020    0.0000 C   0  0  0  0  0  0
   -1.3075   -0.6949    0.0000 C   0  0  0  0  0  0
   -0.6714   -1.0620    0.0000 C   0  0  0  0  0  0
    1.2285   -0.7020    0.0000 C   0  0  0  0  0  0
    1.8645    0.3999    0.0000 C   0  0  0  0  0  0
    2.5014    0.0330    0.0000 C   0  0  0  0  0  0
    1.2285    0.0330    0.0000 C   0  0  0  0  0  0
    2.5014   -0.7020    0.0000 C   0  0  0  0  0  0
    1.8645   -1.0699    0.0000 C   0  0  0  0  0  0
   -1.9474   -1.0649    0.0000 C   0  0  0  0  0  0
   -0.6714    1.0379    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1   8    0.0000   -0.6299
M  END
>  <NSC>
86100

>  <STRCTYPE>
K

>  <STRC>

$$$$$
87206
  Kekule  10110113562D

 19 22  0  0  0  0              6 V2000
   -2.5844   -0.6970    0.0000 N   0  0  0  0  0  0
    0.5885    0.4080    0.0000 N   0  0  0  0  0  0
    0.5885    0.6989    0.0000 H   0  0  0  0  0  0
   -0.6714    0.4080    0.0000 C   0  0  0  0  0  0
   -1.3075    0.0399    0.0000 C   0  0  0  0  0  0
   -0.0354    0.0399    0.0000 C   0  0  0  0  0  0
   -1.9474    0.4050    0.0000 C   0  0  0  0  0  0
   -2.5844    0.0380    0.0000 C   0  0  0  0  0  0
   -0.0354   -0.7020    0.0000 C   0  0  0  0  0  0
   -1.3075   -0.6949    0.0000 C   0  0  0  0  0  0
   -0.6714   -1.0620    0.0000 C   0  0  0  0  0  0
    1.2285   -0.7020    0.0000 C   0  0  0  0  0  0
    1.8645    0.3999    0.0000 C   0  0  0  0  0  0
    2.5014    0.0330    0.0000 C   0  0  0  0  0  0
    1.2285    0.0330    0.0000 C   0  0  0  0  0  0
    2.5014   -0.7020    0.0000 C   0  0  0  0  0  0
    1.8645   -1.0699    0.0000 C   0  0  0  0  0  0
   -1.9474   -1.0649    0.0000 C   0  0  0  0  0  0
   -0.6714    1.0379    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1   8    0.0000   -0.6299
M  END
>  <NSC>
87206

>  <STRCTYPE>
K

>  <STRC>

$$$$$
89303
  Kekule  10110113562D

  9  9  0  0  0  0              6 V2000
    0.6914    0.8604    0.0000 O   0  0  0  0  0  0
    0.1654    0.3344    0.0000 C   0  0  0  0  0  0
   -0.4355    0.6814    0.0000 C   0  0  0  0  0  0
   -1.0945    0.3644    0.0000 C   0  0  0  0  0  0
    0.3554   -0.3555    0.0000 C   0  0  0  0  0  0
   -1.2845   -0.3555    0.0000 C   0  0  0  0  0  0
   -0.1635   -0.8744    0.0000 C   0  0  0  0  0  0
   -0.7655   -0.8744    0.0000 C   0  0  0  0  0  0
    1.1044   -0.5565    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1   9
M  SBL   1  1   7
M  SMT   1 OH
M  SBV   1   7   -0.7489    0.2010
M  END
>  <NSC>
89303

>  <STRCTYPE>
K

>  <STRC>

$$$$$
89671
  Kekule  10110113562D

 29 30  0  0  0  0             14 V2000
   -3.6599    0.1250    0.0000 H   0  0  0  0  0  0
   -2.8599   -0.3249    0.0000 O   0  0  0  0  0  0
   -1.3299   -1.2649    0.0000 O   0  0  0  0  0  0
   -0.6200   -0.7450    0.0000 C   0  0  0  0  0  0
   -0.4899   -1.2250    0.0000 H   0  0  0  0  0  0
   -0.4199    0.2149    0.0000 H   0  0  0  0  0  0
    0.1899   -0.2949    0.0000 C   0  0  0  0  0  0
    0.2299    0.5849    0.0000 C   0  0  0  0  0  0
    0.5299   -1.6150    0.0000 H   0  0  0  0  0  0
    0.9499   -0.0949    0.0000 H   0  0  0  0  0  0
    1.0699    1.0049    0.0000 C   0  0  0  0  0  0
    1.0699    1.3650    0.0000 H   0  0  0  0  0  0
    1.8199   -1.2649    0.0000 H   0  0  0  0  0  0
    1.8199    1.4249    0.0000 H   0  0  0  0  0  0
    4.1100    1.0049    0.0000 H   0  0  0  0  0  0
    1.8199    0.5849    0.0000 C   0  0  0  0  0  0
    2.5699    1.0349    0.0000 C   0  0  0  0  0  0
    3.3799    0.5849    0.0000 C   0  0  0  0  0  0
    3.3799   -0.3249    0.0000 C   0  0  0  0  0  0
    1.8199   -0.3249    0.0000 C   0  0  0  0  0  0
    1.0099   -0.7849    0.0000 C   0  0  0  0  0  0
   -0.5500    1.0349    0.0000 C   0  0  0  0  0  0
   -1.3299    0.5849    0.0000 C   0  0  0  0  0  0
   -2.1099    1.0349    0.0000 C   0  0  0  0  0  0
   -2.8599    0.5849    0.0000 C   0  0  0  0  0  0
   -1.3299   -0.3249    0.0000 C   0  0  0  0  0  0
   -3.5499    1.1649    0.0000 C   0  0  0  0  0  0
    1.6100   -1.8249    0.0000 O   0  0  0  0  0  0
    4.1900    0.1149    0.0000 O   0  0  0  0  0  0
 25  1  1  6  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4  7  2  0  0  0  0
  4 26  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
 21  9  1  6  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 20 13  1  6  0  0  0
 16 14  1  1  0  0  0
 18 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  1  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  27
M  SBL   1  1  30
M  SMT   1 Me
M  SBV   1  30    0.6899   -0.5799
M  SAL   2  1  28
M  SBL   2  1  26
M  SMT   2 OH
M  SBV   2  26   -0.5999    1.0399
M  SAL   3  1  29
M  SBL   3  1  23
M  SMT   3 OH
M  SBV   3  23   -0.8100    0.4699
M  END
>  <NSC>
89671

>  <STRCTYPE>
K

>  <STRC>

$$$$$
90487
  Kekule  10110113562D

 35 39  0  0  0  0             40 V2000
   -0.8750   -2.2400    0.0000 H   0  0  0  0  0  0
   -0.2029   -1.0499    0.0000 H   0  0  0  0  0  0
    1.1279    1.2599    0.0000 H   0  0  0  0  0  0
    1.7999    0.1199    0.0000 H   0  0  0  0  0  0
    1.7999    1.6999    0.0000 C   0  0  0  0  0  0
    3.1399    1.6999    0.0000 C   0  0  0  0  0  0
    3.1399    0.9279    0.0000 C   0  0  0  0  0  0
    1.7999    0.9300    0.0000 C   0  0  0  0  0  0
    2.4720    0.5419    0.0000 C   0  0  0  0  0  0
    1.1279    0.5419    0.0000 C   0  0  0  0  0  0
    0.4680    0.9279    0.0000 C   0  0  0  0  0  0
   -0.2029    0.5399    0.0000 C   0  0  0  0  0  0
    2.4720   -0.2330    0.0000 C   0  0  0  0  0  0
    1.1279   -0.2330    0.0000 C   0  0  0  0  0  0
   -0.2029   -0.2349    0.0000 C   0  0  0  0  0  0
    1.7999   -0.6210    0.0000 C   0  0  0  0  0  0
    0.4680   -0.6230    0.0000 C   0  0  0  0  0  0
   -0.8750   -0.6230    0.0000 C   0  0  0  0  0  0
   -1.5460   -0.2349    0.0000 C   0  0  0  0  0  0
   -2.2179   -0.6230    0.0000 C   0  0  0  0  0  0
    0.4680   -1.3990    0.0000 C   0  0  0  0  0  0
   -0.8750   -1.3990    0.0000 C   0  0  0  0  0  0
   -2.2179   -1.3990    0.0000 C   0  0  0  0  0  0
   -0.2029   -1.7860    0.0000 C   0  0  0  0  0  0
   -1.5460   -1.7860    0.0000 C   0  0  0  0  0  0
   -2.8599   -1.7699    0.0000 O   0  0  0  0  0  0
   -2.4299   -2.2970    0.0000 C   0  0  0  0  0  0
   -1.5460   -2.6299    0.0000 C   0  0  0  0  0  0
   -0.8750    0.0899    0.0000 C   0  0  0  0  0  0
    0.9699    2.5599    0.0000 C   0  0  0  0  0  0
    0.4680    0.0599    0.0000 C   0  0  0  0  0  0
    1.1279   -1.0699    0.0000 C   0  0  0  0  0  0
    1.7999    2.5599    0.0000 C   0  0  0  0  0  0
    2.4755    2.9499    0.0000 C   0  0  0  0  0  0
    2.4720    1.2300    0.0000 C   0  0  0  0  0  0
 22  1  1  6  0  0  0
 15  2  1  6  0  0  0
 10  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  6  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  26
M  SBL   1  1  35
M  SMT   1 HO
M  SBV   1  35    0.6419    0.3709
M  SAL   2  1  27
M  SBL   2  1  36
M  SMT   2 Me
M  SBV   2  36    0.8839    0.5109
M  SAL   3  1  28
M  SBL   3  1  37
M  SMT   3 Me
M  SBV   3  37    0.0000    0.8439
M  SAL   4  1  29
M  SBL   4  1  28
M  SMT   4 Me
M  SBV   4  28    0.0000   -0.7130
M  SAL   5  1  30
M  SBL   5  1  38
M  SMT   5 H2C
M  SBV   5  38    0.8299    0.0000
M  SAL   6  1  31
M  SBL   6  1  25
M  SMT   6 Me
M  SBV   6  25    0.0000   -0.6830
M  SAL   7  1  32
M  SBL   7  1  21
M  SMT   7 Me
M  SBV   7  21    0.0000    0.8369
M  SAL   8  2  33  34
M  SBL   8  2   7  38
M  SMT   8 CMe
M  SBV   8   7    0.0000   -0.8599
M  SBV   8  38   -0.8299    0.0000
M  SAL   9  1  35
M  SBL   9  1  13
M  SMT   9 Me
M  SBV   9  13    0.0000   -0.6880
M  END
>  <NSC>
90487

>  <STRCTYPE>
K

>  <STRC>

$$$$$
90636
  Kekule  10110113562D

 68 76  0  0  0  0             47 V2000
   -5.9200    0.2745    0.0000 N   0  0  0  0  0  0
   -5.9200   -0.2095    0.0000 H   0  0  0  0  0  0
   -4.0000    3.6245    0.0000 N   0  0  0  0  0  0
   -2.1139    1.4285    0.0000 H   0  0  0  0  0  0
   -1.1999    3.0645    0.0000 O   0  0  0  0  0  0
    0.5849   -3.1034    0.0000 N   0  0  0  0  0  0
    1.5680   -3.2654    0.0000 H   0  0  0  0  0  0
    2.5270    0.2175    0.0000 N   0  0  0  0  0  0
    2.5270   -1.9934    0.0000 H   0  0  0  0  0  0
   -3.0409    4.1785    0.0000 C   0  0  0  0  0  0
   -2.0820    3.6245    0.0000 C   0  0  0  0  0  0
   -2.0820    2.5174    0.0000 C   0  0  0  0  0  0
   -3.0409    1.9635    0.0000 C   0  0  0  0  0  0
   -3.0409    0.8545    0.0000 C   0  0  0  0  0  0
   -3.9700    0.2945    0.0000 C   0  0  0  0  0  0
   -4.9200    0.8545    0.0000 C   0  0  0  0  0  0
   -5.9000    3.6245    0.0000 C   0  0  0  0  0  0
   -5.9000    2.5145    0.0000 C   0  0  0  0  0  0
   -4.9200    1.9645    0.0000 C   0  0  0  0  0  0
   -6.8199    1.9645    0.0000 C   0  0  0  0  0  0
   -7.7789    2.5185    0.0000 C   0  0  0  0  0  0
   -8.7379    1.9645    0.0000 C   0  0  0  0  0  0
   -6.8199    0.8574    0.0000 C   0  0  0  0  0  0
   -8.7379    0.8574    0.0000 C   0  0  0  0  0  0
   -7.7789    0.3034    0.0000 C   0  0  0  0  0  0
    3.4849    0.7714    0.0000 C   0  0  0  0  0  0
    4.4440    0.2175    0.0000 C   0  0  0  0  0  0
    4.4440   -0.8895    0.0000 C   0  0  0  0  0  0
    3.4849   -1.4434    0.0000 C   0  0  0  0  0  0
    2.5270   -0.8895    0.0000 C   0  0  0  0  0  0
    1.5680   -1.4434    0.0000 C   0  0  0  0  0  0
    3.4849   -2.5504    0.0000 C   0  0  0  0  0  0
    1.5680   -2.5504    0.0000 C   0  0  0  0  0  0
   -0.3149   -1.4434    0.0000 C   0  0  0  0  0  0
   -1.2729   -0.8895    0.0000 C   0  0  0  0  0  0
   -2.2320   -1.4434    0.0000 C   0  0  0  0  0  0
   -0.3149   -2.5504    0.0000 C   0  0  0  0  0  0
   -2.2320   -2.5504    0.0000 C   0  0  0  0  0  0
    2.5270   -3.1045    0.0000 C   0  0  0  0  0  0
   -1.2729   -3.1045    0.0000 C   0  0  0  0  0  0
    0.6150    0.2175    0.0000 C   0  0  0  0  0  0
   -4.0000    2.5174    0.0000 C   0  0  0  0  0  0
    0.6150   -0.9134    0.0000 C   0  0  0  0  0  0
   -5.5119   -0.8174    0.0000 O   0  0  0  0  0  0
   -6.0670   -1.7787    0.0000 C   0  0  0  0  0  0
   -4.6119   -0.8174    0.0000 C   0  0  0  0  0  0
   -5.7220   -0.8175    0.0000 O   0  0  0  0  0  0
   -3.5799   -2.9115    0.0000 O   0  0  0  0  0  0
   -4.3647   -2.1265    0.0000 C   0  0  0  0  0  0
   -1.1729    4.1494    0.0000 C   0  0  0  0  0  0
   -0.2116    3.5946    0.0000 C   0  0  0  0  0  0
    0.5849   -4.2144    0.0000 C   0  0  0  0  0  0
    1.8959   -4.1954    0.0000 O   0  0  0  0  0  0
    3.0750   -4.0534    0.0000 C   0  0  0  0  0  0
    4.1849   -4.0534    0.0000 O   0  0  0  0  0  0
    4.3990   -1.9704    0.0000 C   0  0  0  0  0  0
    5.3599   -1.4149    0.0000 C   0  0  0  0  0  0
    4.8150   -4.0534    0.0000 O   0  0  0  0  0  0
    5.3699   -3.0922    0.0000 C   0  0  0  0  0  0
    7.4600   -0.2054    0.0000 S   0  0  0  0  0  0
    7.4600    0.9045    0.0000 O   0  0  0  0  0  0
    6.3499   -0.2054    0.0000 O   0  0  0  0  0  0
    8.5699   -0.2054    0.0000 O   0  0  0  0  0  0
    7.4599   -1.3154    0.0000 O   0  0  0  0  0  0
    4.4470   -3.1054    0.0000 O   0  0  0  0  0  0
    5.4081   -2.5501    0.0000 C   0  0  0  0  0  0
    6.3695   -3.1048    0.0000 O   0  0  0  0  0  0
    5.4084   -3.6601    0.0000 C   0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  1  2  1  0  0  0  0
 42  3  1  6  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
 11  5  1  6  0  0  0
 12  5  1  6  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  6 52  1  0  0  0  0
 33  7  1  1  0  0  0
  8 30  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
 30  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  1  0  0  0
 12 13  1  0  0  0  0
 13 42  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  6  0  0  0
 15 16  1  0  0  0  0
 15 46  1  1  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  6  0  0  0
 30 31  1  0  0  0  0
 31 43  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 39  1  0  0  0  0
 32 65  1  1  0  0  0
 33 39  1  0  0  0  0
 34 37  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 38 48  1  0  0  0  0
 39 53  1  1  0  0  0
 39 54  1  6  0  0  0
 41 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 54 55  2  0  0  0  0
 54 58  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  2  44  45
M  SBL   1  1  62
M  SMT   1 MeO
M  SBV   1  62    0.8999    0.0000
M  SAL   2  2  46  47
M  SBL   2  2  27  62
M  SMT   2 C(O)
M  SBV   2  27    0.6420    1.1120
M  SBV   2  62   -0.8999    0.0000
M  SAL   3  2  48  49
M  SBL   3  1  57
M  SMT   3 MeO
M  SBV   3  57    1.3479    0.3610
M  SAL   4  2  50  51
M  SBL   4  1  20
M  SMT   4 Et
M  SBV   4  20   -0.9090   -0.5249
M  SAL   5  1  52
M  SBL   5  1  12
M  SMT   5 Me
M  SBV   5  12    0.0000    1.1110
M  SAL   6  1  53
M  SBL   6  1  58
M  SMT   6 HO
M  SBV   6  58    0.6310    1.0909
M  SAL   7  2  54  55
M  SBL   7  2  59  67
M  SMT   7 C(O)
M  SBV   7  59   -0.5479    0.9489
M  SBV   7  67    1.7400    0.0000
M  SAL   8  2  56  57
M  SBL   8  1  43
M  SMT   8 Et
M  SBV   8  43   -0.9140    0.5270
M  SAL   9  2  58  59
M  SBL   9  1  67
M  SMT   9 OMe
M  SBV   9  67   -1.7400    0.0000
M  SAL  10  5  60  61  62  63  64
M  SMT  10 H2SO4
M  SAL  11  4  65  66  67  68
M  SBL  11  1  49
M  SMT  11 OAc
M  SBV  11  49   -0.9620    0.5550
M  END
>  <NSC>
90636

>  <STRCTYPE>
K

>  <STRC>

$$$$$
90829
  Kekule  10110113562D

 25 26  0  0  0  0             14 V2000
    1.3084    1.0199    0.0000 N   0  0  0  0  0  0
    3.4984    1.0199    0.0000 N   0  0  0  0  0  0
    4.8315    0.2500    0.0000 O   0  0  0  0  0  0
    0.9234    1.6869    0.0000 C   0  0  0  0  0  0
    0.1534    1.6869    0.0000 C   0  0  0  0  0  0
   -0.2315    1.0199    0.0000 C   0  0  0  0  0  0
   -0.6265    1.6669    0.0000 C   0  0  0  0  0  0
   -1.3965    1.6669    0.0000 C   0  0  0  0  0  0
   -1.7815    1.0000    0.0000 C   0  0  0  0  0  0
   -0.6265    0.3329    0.0000 C   0  0  0  0  0  0
    0.1534    0.3529    0.0000 C   0  0  0  0  0  0
   -1.3965    0.3329    0.0000 C   0  0  0  0  0  0
    0.9234    0.3529    0.0000 C   0  0  0  0  0  0
    4.1655    1.4049    0.0000 C   0  0  0  0  0  0
    4.8315    1.0199    0.0000 C   0  0  0  0  0  0
    3.4984    0.2500    0.0000 C   0  0  0  0  0  0
    4.1655   -0.1349    0.0000 C   0  0  0  0  0  0
   -2.6615    1.0000    0.0000 C   0  0  0  0  0  0
   -2.6614    1.7799    0.0000 C   0  0  0  0  0  0
   -3.4415    1.0000    0.0000 C   0  0  0  0  0  0
   -2.6615    0.2199    0.0000 C   0  0  0  0  0  0
   -4.2515   -1.5899    0.0000 Cl  0  5  0  0  0  0
    2.3984    1.0199    0.0000 C   0  0  0  0  0  0
    2.7884    1.6955    0.0000 C   0  0  0  0  0  0
    3.5684    1.6955    0.0000 C   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  22  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  4  18  19  20  21
M  SBL   1  1  17
M  SMT   1 t~Bu
M  SBV   1  17    0.8799    0.0000
M  SAL   2  1  22
M  SMT   2 2HCl
M  SAL   3  3  23  24  25
M  SBL   3  2   3   6
M  SMT   3 (CH2)3
M  SBV   3   3   -1.0900    0.0000
M  SBV   3   6   -0.0699   -0.6755
M  END
>  <NSC>
90829

>  <STRCTYPE>
K

>  <STRC>

$$$$$
92339
  Kekule  10110113562D

 34 38  0  0  0  0             36 V2000
   -3.2274   -1.5970    0.0000 O   0  0  0  0  0  0
   -0.7105   -0.8840    0.0000 F   0  0  0  0  0  0
   -0.7105   -2.3939    0.0000 F   0  0  0  0  0  0
   -0.0735    0.1659    0.0000 H   0  0  0  0  0  0
    0.5645   -0.8840    0.0000 H   0  0  0  0  0  0
    1.1904    1.7259    0.0000 O   0  0  0  0  0  0
    2.4595    0.9639    0.0000 O   0  0  0  0  0  0
    2.4595    1.7259    0.0000 C   0  0  0  0  0  0
    1.1904    0.9539    0.0000 C   0  0  0  0  0  0
    1.8165    0.5929    0.0000 C   0  0  0  0  0  0
    0.5645    0.5929    0.0000 C   0  0  0  0  0  0
   -0.0735    0.9609    0.0000 C   0  0  0  0  0  0
   -0.7105    0.5929    0.0000 C   0  0  0  0  0  0
    1.8165   -0.1440    0.0000 C   0  0  0  0  0  0
    0.5645   -0.1440    0.0000 C   0  0  0  0  0  0
   -0.7105   -0.1440    0.0000 C   0  0  0  0  0  0
   -0.0735   -0.5120    0.0000 C   0  0  0  0  0  0
   -1.3485   -0.5120    0.0000 C   0  0  0  0  0  0
   -1.9864   -0.1440    0.0000 C   0  0  0  0  0  0
   -2.6245   -0.5120    0.0000 C   0  0  0  0  0  0
   -0.0735   -1.2480    0.0000 C   0  0  0  0  0  0
   -1.3485   -1.2480    0.0000 C   0  0  0  0  0  0
   -2.6245   -1.2480    0.0000 C   0  0  0  0  0  0
   -0.7105   -1.6170    0.0000 C   0  0  0  0  0  0
   -1.9864   -1.6170    0.0000 C   0  0  0  0  0  0
   -1.3035    0.9350    0.0000 O   0  0  0  0  0  0
   -1.3485    0.1959    0.0000 C   0  0  0  0  0  0
   -0.3945    1.6909    0.0000 O   0  0  0  0  0  0
   -0.0245    1.6909    0.0000 C   0  0  0  0  0  0
    0.7654    1.6909    0.0000 C   0  0  0  0  0  0
    1.1358    2.3316    0.0000 O   0  0  0  0  0  0
    0.5645    1.0389    0.0000 C   0  0  0  0  0  0
    2.4595    2.3559    0.0000 C   0  0  0  0  0  0
    3.1695    1.7259    0.0000 C   0  0  0  0  0  0
  1 23  2  0  0  0  0
 16  2  1  6  0  0  0
 24  3  1  6  0  0  0
 17  4  1  1  0  0  0
 15  5  1  6  0  0  0
  9  6  1  6  0  0  0
  6  8  1  0  0  0  0
 10  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  1  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  26
M  SBL   1  1  21
M  SMT   1 HO
M  SBV   1  21    0.5929   -0.3420
M  SAL   2  1  27
M  SBL   2  1  29
M  SMT   2 Me
M  SBV   2  29    0.0000   -0.7079
M  SAL   3  1  28
M  SBL   3  1  36
M  SMT   3 HO
M  SBV   3  36    0.3700    0.0000
M  SAL   4  1  29
M  SBL   4  2  36  37
M  SMT   4 CH2
M  SBV   4  36   -0.3700    0.0000
M  SBV   4  37    0.7899    0.0000
M  SAL   5  2  30  31
M  SBL   5  2  14  37
M  SMT   5 CO
M  SBV   5  14    0.4249   -0.7369
M  SBV   5  37   -0.7899    0.0000
M  SAL   6  1  32
M  SBL   6  1  18
M  SMT   6 Me
M  SBV   6  18    0.0000   -0.4460
M  SAL   7  1  33
M  SBL   7  1  10
M  SMT   7 Me
M  SBV   7  10    0.0000   -0.6299
M  SAL   8  1  34
M  SBL   8  1  11
M  SMT   8 Me
M  SBV   8  11   -0.7099    0.0000
M  END
>  <NSC>
92339

>  <STRCTYPE>
K

>  <STRC>

$$$$$
92510
  Kekule  10110113562D

 18 18  0  0  0  0             11 V2000
   -3.6136   -1.1525    0.0000 Cl  0  0  0  0  0  0
   -2.7726    0.0625    0.0000 N   0  0  0  0  0  0
   -2.1406   -1.0314    0.0000 N   0  0  0  0  0  0
   -2.1406    1.1124    0.0000 Cl  0  0  0  0  0  0
   -0.7446   -1.1085    0.0000 Cl  0  0  0  0  0  0
   -2.1406    0.4274    0.0000 C   0  0  0  0  0  0
   -1.5096    0.0625    0.0000 C   0  0  0  0  0  0
   -1.5096   -0.6664    0.0000 C   0  0  0  0  0  0
   -2.7726   -0.6664    0.0000 C   0  0  0  0  0  0
   -0.7876    0.5594    0.0000 C   0  0  0  0  0  0
   -0.1285    0.2457    0.0000 C   0  0  0  0  0  0
    0.4727    0.6596    0.0000 C   0  0  0  0  0  0
    1.1318    0.3458    0.0000 C   0  0  0  0  0  0
    1.7331    0.7597    0.0000 C   0  0  0  0  0  0
    2.3922    0.4459    0.0000 C   0  0  0  0  0  0
    2.9935    0.8598    0.0000 C   0  0  0  0  0  0
    3.6526    0.5461    0.0000 C   0  0  0  0  0  0
    0.8263    0.5594    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  8  10  11  12  13  14  15  16  17
M  SBL   1  2  10  18
M  SMT   1 (CH2)8
M  SBV   1  10   -0.7219   -0.4969
M  SBV   1  18   -2.8263    0.0133
M  SAL   2  1  18
M  SBL   2  1  18
M  SMT   2 Me
M  SBV   2  18    2.8263   -0.0133
M  END
>  <NSC>
92510

>  <STRCTYPE>
K

>  <STRC>

$$$$$
93419
  Kekule  10110113562D

 41 45  0  0  0  0             43 V2000
   -2.5284    2.3909    0.0000 O   0  0  0  0  0  0
   -2.0225    1.8849    0.0000 C   0  0  0  0  0  0
   -2.0225    1.3529    0.0000 C   0  0  0  0  0  0
   -1.4424    2.4149    0.0000 C   0  0  0  0  0  0
   -1.4924    0.8249    0.0000 C   0  0  0  0  0  0
   -0.9624    1.8849    0.0000 C   0  0  0  0  0  0
   -0.9624    1.3529    0.0000 C   0  0  0  0  0  0
   -0.9074   -1.8099    0.0000 C   0  0  0  0  0  0
   -0.3824    2.8889    0.0000 O   0  0  0  0  0  0
   -0.4424    0.8249    0.0000 C   0  0  0  0  0  0
   -0.4424    0.2449    0.0000 O   0  0  0  0  0  0
   -0.3824    2.4149    0.0000 C   0  0  0  0  0  0
   -0.4375   -1.2899    0.0000 C   0  0  0  0  0  0
   -0.4375   -2.3399    0.0000 C   0  0  0  0  0  0
    0.0874    1.8849    0.0000 C   0  0  0  0  0  0
    0.1525   -1.2899    0.0000 O   0  0  0  0  0  0
    0.0925   -2.3399    0.0000 C   0  0  0  0  0  0
    0.0874    1.3519    0.0000 C   0  0  0  0  0  0
    0.0925   -2.8699    0.0000 O   0  0  0  0  0  0
    0.6674    2.4149    0.0000 C   0  0  0  0  0  0
    0.6725   -1.8099    0.0000 C   0  0  0  0  0  0
    0.6175    0.8249    0.0000 C   0  0  0  0  0  0
    1.1974    1.3550    0.0000 C   0  0  0  0  0  0
    1.1974    1.8869    0.0000 C   0  0  0  0  0  0
    1.7274    2.4149    0.0000 C   0  0  0  0  0  0
    1.6775   -0.8050    0.0000 O   0  0  0  0  0  0
    1.6775    0.8249    0.0000 C   0  0  0  0  0  0
    1.7274    2.8880    0.0000 O   0  0  0  0  0  0
    2.1974    1.3519    0.0000 C   0  0  0  0  0  0
    2.1974    1.8849    0.0000 C   0  0  0  0  0  0
    2.7374    0.8119    0.0000 O   0  0  0  0  0  0
   -3.0484    2.3909    0.0000 C   0  0  0  0  0  0
   -1.4924    0.2449    0.0000 O   0  0  0  0  0  0
   -0.9074   -1.3370    0.0000 O   0  0  0  0  0  0
   -0.4375   -2.9199    0.0000 O   0  0  0  0  0  0
   -0.4375   -1.8700    0.0000 C   0  0  0  0  0  0
    0.6175    0.2449    0.0000 O   0  0  0  0  0  0
    0.6725   -2.8699    0.0000 C   0  0  0  0  0  0
    2.7874    1.8849    0.0000 O   0  0  0  0  0  0
    2.7224    2.4099    0.0000 C   0  0  0  0  0  0
    3.2374    0.8119    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  32
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.5199    0.0000
M  SAL   2  1  33
M  SBL   2  1   8
M  SMT   2 OH
M  SBV   2   8    0.0000    0.5799
M  SAL   3  1  34
M  SBL   3  1  14
M  SMT   3 HO
M  SBV   3  14    0.0000   -0.4729
M  SAL   4  1  35
M  SBL   4  1  22
M  SMT   4 HO
M  SBV   4  22    0.0000    0.5799
M  SAL   5  1  36
M  SBL   5  1  20
M  SMT   5 Me
M  SBV   5  20    0.0000    0.5799
M  SAL   6  1  37
M  SBL   6  1  33
M  SMT   6 OH
M  SBV   6  33    0.0000    0.5799
M  SAL   7  1  38
M  SBL   7  1  29
M  SMT   7 Me
M  SBV   7  29   -0.5799    0.0000
M  SAL   8  1  39
M  SBL   8  1  43
M  SMT   8 OH
M  SBV   8  43   -0.5899    0.0000
M  SAL   9  1  40
M  SBL   9  1  44
M  SMT   9 CH3
M  SBV   9  44   -0.5249   -0.5249
M  SAL  10  1  41
M  SBL  10  1  45
M  SMT  10 Me
M  SBV  10  45   -0.5000    0.0000
M  END
>  <NSC>
93419

>  <STRCTYPE>
K

>  <STRC>

$$$$$
93739
  Kekule  10110113562D

 24 25  0  0  0  0             20 V2000
    0.0649   -0.1149    0.0000 C   0  0  0  0  0  0
    0.0649    2.2549    0.0000 C   0  0  0  0  0  0
    0.7360    1.8669    0.0000 C   0  0  0  0  0  0
   -0.6060    1.8669    0.0000 C   0  0  0  0  0  0
    0.7360    1.0919    0.0000 C   0  0  0  0  0  0
   -0.6060    1.0919    0.0000 C   0  0  0  0  0  0
    0.0649    0.7049    0.0000 C   0  0  0  0  0  0
    1.7049    0.2719    0.0000 C   0  0  0  0  0  0
    1.0340   -0.1149    0.0000 C   0  0  0  0  0  0
    2.3760   -0.1149    0.0000 C   0  0  0  0  0  0
    2.3760   -0.8899    0.0000 C   0  0  0  0  0  0
    1.0340   -0.8899    0.0000 C   0  0  0  0  0  0
    1.7049   -1.2779    0.0000 C   0  0  0  0  0  0
   -1.3049    0.2719    0.0000 C   0  0  0  0  0  0
   -0.6339   -0.1149    0.0000 C   0  0  0  0  0  0
   -1.9759   -0.1149    0.0000 C   0  0  0  0  0  0
   -0.6339   -0.8899    0.0000 C   0  0  0  0  0  0
   -1.9759   -0.8899    0.0000 C   0  0  0  0  0  0
   -1.3049   -1.2779    0.0000 C   0  0  0  0  0  0
   -2.6339   -1.2699    0.0000 N   0  0  0  0  0  0
   -2.9089    0.4229    0.0000 C   0  0  0  0  0  0
   -2.5449   -3.0000    0.0000 Cl  0  0  0  0  0  0
    0.0649    2.9649    0.0000 N   0  0  0  0  0  0
    3.0249   -1.2649    0.0000 N   0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  20
M  SBL   1  1  25
M  SMT   1 H2N
M  SBV   1  25    0.6579    0.3799
M  SAL   2  1  21
M  SBL   2  1  22
M  SMT   2 Me
M  SBV   2  22    0.9330   -0.5379
M  SAL   3  1  22
M  SMT   3 HCl
M  SAL   4  1  23
M  SBL   4  1   6
M  SMT   4 NH
M  SBV   4   6    0.0000   -0.7099
M  SAL   5  1  24
M  SBL   5  1  16
M  SMT   5 NH2
M  SBV   5  16   -0.6489    0.3750
M  END
>  <NSC>
93739

>  <STRCTYPE>
K

>  <STRC>

$$$$$
95580
  Kekule  10110113562D

 14 13  0  0  0  0             25 V2000
   -1.6549   -0.2549    0.0000 C   0  0  0  0  0  0
   -1.6549    0.2149    0.0000 O   0  0  0  0  0  0
    2.0349   -0.2549    0.0000 C   0  0  0  0  0  0
    2.0349    0.2149    0.0000 O   0  0  0  0  0  0
   -2.1349   -0.2549    0.0000 C   0  0  0  0  0  0
    1.5049   -0.2549    0.0000 N   0  0  0  0  0  0
    2.6150   -0.2549    0.0000 C   0  0  0  0  0  0
   -1.1839   -0.2549    0.0000 N   0  0  0  0  0  0
   -0.2849   -0.2549    0.0000 C   0  0  0  0  0  0
   -0.0450    0.1606    0.0000 C   0  0  0  0  0  0
    0.4349    0.1606    0.0000 C   0  0  0  0  0  0
    0.6749    0.5763    0.0000 C   0  0  0  0  0  0
    1.1549    0.5763    0.0000 C   0  0  0  0  0  0
    1.3949    0.9920    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1   5
M  SBL   1  1   2
M  SMT   1 H3C
M  SBV   1   2    0.4799    0.0000
M  SAL   2  1   8
M  SBL   2  2   3   8
M  SMT   2 NH
M  SBV   2   3   -0.4710    0.0000
M  SBV   2   8    0.8989    0.0000
M  SAL   3  6   9  10  11  12  13  14
M  SBL   3  2   8   7
M  SMT   3 (CH2)6
M  SBV   3   8   -0.8989    0.0000
M  SBV   3   7    0.1100   -1.2470
M  SAL   4  1   6
M  SBL   4  2   5   7
M  SMT   4 NH
M  SBV   4   5    0.5299    0.0000
M  SBV   4   7   -0.1100    1.2470
M  SAL   5  1   7
M  SBL   5  1   6
M  SMT   5 CH3
M  SBV   5   6   -0.5799    0.0000
M  END
>  <NSC>
95580

>  <STRCTYPE>
K

>  <STRC>

$$$$$
95678
  Kekule  10110113562D

 13 13  0  0  0  0             20 V2000
   -1.4399    0.7530    0.0000 N   0  0  0  0  0  0
    0.5980    0.7630    0.0000 N   0  0  0  0  0  0
   -0.7999    0.3839    0.0000 C   0  0  0  0  0  0
   -0.7999   -0.3550    0.0000 C   0  0  0  0  0  0
   -1.4399   -0.7250    0.0000 C   0  0  0  0  0  0
   -2.0799   -0.3550    0.0000 C   0  0  0  0  0  0
   -2.0799    0.3839    0.0000 C   0  0  0  0  0  0
   -0.1439    0.7630    0.0000 C   0  0  0  0  0  0
   -0.1469   -0.7330    0.0000 O   0  0  0  0  0  0
    0.9690    0.7630    0.0000 N   0  0  0  0  0  0
    1.4990    0.7630    0.0000 C   0  0  0  0  0  0
    1.8689    1.4038    0.0000 S   0  0  0  0  0  0
    1.8689    0.1221    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1   8
M  SBL   1  2   3   6
M  SMT   1 CH
M  SBV   1   3    0.7420    0.0000
M  SBV   1   6   -0.6560   -0.3790
M  SAL   2  1   9
M  SBL   2  1   8
M  SMT   2 OH
M  SBV   2   8   -0.6530    0.3779
M  SAL   3  1  10
M  SBL   3  2   4  11
M  SMT   3 NH
M  SBV   3   4   -0.3710    0.0000
M  SBV   3  11    0.5299    0.0000
M  SAL   4  3  11  12  13
M  SBL   4  1  11
M  SMT   4 CSNH2
M  SBV   4  11   -0.5299    0.0000
M  END
>  <NSC>
95678

>  <STRCTYPE>
K

>  <STRC>

$$$$$
95848
  Kekule  10110113562D

 22 24  0  0  0  0             14 V2000
   -0.8050    1.0144    0.0000 O   0  0  0  0  0  0
   -0.8050   -1.1805    0.0000 O   0  0  0  0  0  0
   -0.1620    0.6424    0.0000 C   0  0  0  0  0  0
    1.2719    0.6424    0.0000 C   0  0  0  0  0  0
    1.9149    1.0144    0.0000 C   0  0  0  0  0  0
    2.5580    0.6424    0.0000 C   0  0  0  0  0  0
    2.5580   -0.0995    0.0000 C   0  0  0  0  0  0
    1.2719   -0.0995    0.0000 C   0  0  0  0  0  0
   -0.1620   -0.0995    0.0000 C   0  0  0  0  0  0
    1.9149   -0.4705    0.0000 C   0  0  0  0  0  0
   -0.8050   -0.4705    0.0000 C   0  0  0  0  0  0
   -1.4480   -0.0995    0.0000 C   0  0  0  0  0  0
   -2.0910    1.0144    0.0000 C   0  0  0  0  0  0
   -2.7339    0.6424    0.0000 C   0  0  0  0  0  0
   -1.4480    0.6424    0.0000 C   0  0  0  0  0  0
   -2.7339   -0.0995    0.0000 C   0  0  0  0  0  0
   -2.0910   -0.4705    0.0000 C   0  0  0  0  0  0
    0.2379   -0.7925    0.0000 O   0  0  0  0  0  0
    0.9779   -0.7925    0.0000 C   0  0  0  0  0  0
    0.3389    1.1434    0.0000 O   0  0  0  0  0  0
    1.0537    0.9519    0.0000 C   0  0  0  0  0  0
    0.5409   -0.2875    0.0000 O   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  18  19
M  SBL   1  1  14
M  SMT   1 OMe
M  SBV   1  14   -0.3999    0.6930
M  SAL   2  2  20  21
M  SBL   2  1   6
M  SMT   2 OMe
M  SBV   2   6   -0.5010   -0.5010
M  SAL   3  1  22
M  SBL   3  1  15
M  SMT   3 OH
M  SBV   3  15   -0.7029    0.1880
M  END
>  <NSC>
95848

>  <STRCTYPE>
K

>  <STRC>

$$$$$
96932
  Kekule  10110113562D

 27 29  0  0  0  0             22 V2000
   -3.7049   -1.7049    0.0000 I   0  5  0  0  0  0
   -2.2360    1.7319    0.0000 S   0  0  0  0  0  0
   -1.5960    0.6239    0.0000 N   0  0  0  0  0  0
    1.7149    0.6039    0.0000 N   0  3  0  0  0  0
    2.3550    1.7419    0.0000 S   0  0  0  0  0  0
    3.5950    1.7119    0.0000 C   0  0  0  0  0  0
    2.9549    1.3430    0.0000 C   0  0  0  0  0  0
    4.2350    1.3430    0.0000 C   0  0  0  0  0  0
    4.2350    0.6039    0.0000 C   0  0  0  0  0  0
    2.9549    0.6039    0.0000 C   0  0  0  0  0  0
    3.5950    0.2339    0.0000 C   0  0  0  0  0  0
   -3.5059    1.7319    0.0000 C   0  0  0  0  0  0
   -2.8659    1.3630    0.0000 C   0  0  0  0  0  0
   -4.1459    1.3630    0.0000 C   0  0  0  0  0  0
   -2.8659    0.6239    0.0000 C   0  0  0  0  0  0
   -4.1459    0.6239    0.0000 C   0  0  0  0  0  0
   -3.5059    0.2539    0.0000 C   0  0  0  0  0  0
    1.7149    1.3419    0.0000 C   0  0  0  0  0  0
   -1.5960    1.3419    0.0000 C   0  0  0  0  0  0
   -1.0410    0.0689    0.0000 C   0  0  0  0  0  0
   -0.3262    0.2605    0.0000 C   0  0  0  0  0  0
   -0.8560    1.3419    0.0000 C   0  0  0  0  0  0
   -0.4860    1.9828    0.0000 C   0  0  0  0  0  0
    0.2539    1.9828    0.0000 C   0  0  0  0  0  0
    0.7340    1.3419    0.0000 C   0  0  0  0  0  0
    0.8949   -0.2160    0.0000 C   0  0  0  0  0  0
    0.1802   -0.0244    0.0000 C   0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   4   1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  20  21
M  SBL   1  1   5
M  SMT   1 Et
M  SBV   1   5   -0.5550    0.5550
M  SAL   2  3  22  23  24
M  SBL   2  2  24  28
M  SMT   2 CHCMe
M  SBV   2  24   -0.7400    0.0000
M  SBV   2  28    1.2200   -0.6408
M  SAL   3  1  25
M  SBL   3  2  23  28
M  SMT   3 CH
M  SBV   3  23    0.9809    0.0000
M  SBV   3  28   -1.2200    0.6408
M  SAL   4  2  26  27
M  SBL   4  1   8
M  SMT   4 Et
M  SBV   4   8    0.8199    0.8199
M  END
>  <NSC>
96932

>  <STRCTYPE>
K

>  <STRC>

$$$$$
97338
  Kekule  10110113562D

 48 54  0  0  0  0              1 V2000
   -2.7500   -1.6499    0.0000 C   0  0  0  0  0  0
   -3.1499   -1.2500    0.0000 C   0  0  0  0  0  0
   -3.1499   -0.8499    0.0000 N   0  0  0  0  0  0
   -2.7500   -0.4499    0.0000 C   0  0  0  0  0  0
   -2.3499   -0.8499    0.0000 C   0  0  0  0  0  0
   -1.9499   -0.4499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.8499    0.0000 C   0  0  0  0  0  0
   -1.5499   -1.2500    0.0000 C   0  0  0  0  0  0
   -1.9499   -1.6499    0.0000 C   0  0  0  0  0  0
   -2.3499   -1.2500    0.0000 C   0  0  0  0  0  0
   -3.5499   -0.4499    0.0000 C   0  0  0  0  0  0
   -1.1499   -1.6499    0.0000 O   0  0  0  0  0  0
   -1.1499   -0.4499    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.6499    0.0000 C   0  0  0  0  0  0
    1.6499   -0.8499    0.0000 C   0  0  0  0  0  0
    2.0499   -0.4499    0.0000 C   0  0  0  0  0  0
    2.0499   -0.0499    0.0000 N   0  0  0  0  0  0
    1.6499    0.3499    0.0000 C   0  0  0  0  0  0
    1.2500   -0.0499    0.0000 C   0  0  0  0  0  0
    0.8499    0.3499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.0499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.4499    0.0000 C   0  0  0  0  0  0
    0.8499   -0.8499    0.0000 C   0  0  0  0  0  0
    1.2500   -0.4499    0.0000 C   0  0  0  0  0  0
    2.4500    0.3499    0.0000 C   0  0  0  0  0  0
    0.0499   -0.8499    0.0000 O   0  0  0  0  0  0
   -0.3499   -0.8499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.0499    0.0000 O   0  0  0  0  0  0
   -2.7500    0.3499    0.0000 C   0  0  0  0  0  0
   -2.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -3.1499    1.1499    0.0000 C   0  0  0  0  0  0
   -3.1499    1.5499    0.0000 C   0  0  0  0  0  0
   -2.7500    1.9499    0.0000 C   0  0  0  0  0  0
   -2.3499    1.1499    0.0000 C   0  0  0  0  0  0
   -2.3499    1.5499    0.0000 C   0  0  0  0  0  0
   -2.7500    2.3499    0.0000 O   0  0  0  0  0  0
   -2.7500    2.7500    0.0000 C   0  0  0  0  0  0
    1.6499    1.1499    0.0000 C   0  0  0  0  0  0
    0.8499    1.1499    0.0000 C   0  0  0  0  0  0
    0.4499    0.7500    0.0000 C   0  0  0  0  0  0
    0.0499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.3499    1.1499    0.0000 C   0  0  0  0  0  0
    0.0499    1.5499    0.0000 C   0  0  0  0  0  0
    0.4499    1.5499    0.0000 C   0  0  0  0  0  0
   -1.5499    1.1499    0.0000 O   0  0  0  0  0  0
    2.0499    0.7500    0.0000 H   0  0  0  0  0  0
   -3.1499   -0.0499    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  1  0  0  0
 48  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  1  0  0  0
 47 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 36 46  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <NSC>
97338

>  <STRCTYPE>
K

>  <STRC>

$$$$$
97703
  Kekule  10110113562D

 21 24  0  0  0  0              6 V2000
    0.9089   -0.8824    0.0000 O   0  0  0  0  0  0
    1.4789   -2.1864    0.0000 O   0  0  0  0  0  0
    0.2709    2.3554    0.0000 C   0  0  0  0  0  0
    0.9099    1.9864    0.0000 C   0  0  0  0  0  0
   -0.3690    1.9864    0.0000 C   0  0  0  0  0  0
   -1.0090    2.3554    0.0000 C   0  0  0  0  0  0
   -1.6480    1.9864    0.0000 C   0  0  0  0  0  0
    0.9099    1.2474    0.0000 C   0  0  0  0  0  0
   -0.3690    1.2474    0.0000 C   0  0  0  0  0  0
   -1.6480    1.2474    0.0000 C   0  0  0  0  0  0
    0.2709    0.8784    0.0000 C   0  0  0  0  0  0
   -1.0090    0.8784    0.0000 C   0  0  0  0  0  0
    0.2709   -0.5135    0.0000 C   0  0  0  0  0  0
   -0.3610   -0.8785    0.0000 C   0  0  0  0  0  0
   -1.0000   -0.5085    0.0000 C   0  0  0  0  0  0
   -1.6400   -0.8785    0.0000 C   0  0  0  0  0  0
   -0.3610   -1.6164    0.0000 C   0  0  0  0  0  0
   -1.6400   -1.6164    0.0000 C   0  0  0  0  0  0
   -1.0000   -1.9855    0.0000 C   0  0  0  0  0  0
    0.9089   -1.6164    0.0000 C   0  0  0  0  0  0
   -0.4330    0.0425    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  21
M  SBL   1  1  17
M  SMT   1 Me
M  SBV   1  17    0.7039   -0.5560
M  END
>  <NSC>
97703

>  <STRCTYPE>
K

>  <STRC>

$$$$$
97911
  Kekule  10110113562D

 27 27  0  0  0  0             29 V2000
   -2.2999   -0.0545    0.0000 O   0  0  0  0  0  0
    1.8499   -0.0545    0.0000 N   0  0  0  0  0  0
   -0.4699    0.5834    0.0000 C   0  0  0  0  0  0
   -0.1020   -0.0545    0.0000 C   0  0  0  0  0  0
   -1.2059    0.5834    0.0000 C   0  0  0  0  0  0
   -1.5739   -0.0545    0.0000 C   0  0  0  0  0  0
   -0.4699   -0.6915    0.0000 C   0  0  0  0  0  0
   -1.2059   -0.6915    0.0000 C   0  0  0  0  0  0
   -3.4299    0.5834    0.0000 C   0  0  0  0  0  0
   -3.0619   -0.0545    0.0000 C   0  0  0  0  0  0
   -4.1659    0.5834    0.0000 C   0  0  0  0  0  0
   -4.5339   -0.0545    0.0000 C   0  0  0  0  0  0
   -3.4299   -0.6915    0.0000 C   0  0  0  0  0  0
   -4.1659   -0.6915    0.0000 C   0  0  0  0  0  0
   -5.2500   -0.0545    0.0000 C   0  0  0  0  0  0
   -5.6199    0.5862    0.0000 O   0  0  0  0  0  0
   -5.6200   -0.6954    0.0000 C   0  0  0  0  0  0
    0.6599   -0.0545    0.0000 C   0  0  0  0  0  0
    0.2900    0.5862    0.0000 C   0  0  0  0  0  0
    2.2200   -0.0545    0.0000 N   0  0  0  0  0  0
    2.6900    0.6554    0.0000 N   0  0  0  0  0  0
    2.6900   -0.0545    0.0000 C   0  0  0  0  0  0
    3.0599    0.5862    0.0000 N   0  0  0  0  0  0
    4.7300   -0.0695    0.0000 N   0  3  0  0  0  0
    4.3600    0.5712    0.0000 O   0  0  0  0  0  0
    5.4699   -0.0695    0.0000 O   0  0  0  0  0  0
    4.3599   -0.7104    0.0000 O   0  5  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  2  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  1  24   1
M  CHG  1  27  -1
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  17
M  SMT   1 Ac
M  SBV   1  17    0.7160    0.0000
M  SAL   2  2  18  19
M  SBL   2  2   3   8
M  SMT   2 CMe
M  SBV   2   3    1.1899    0.0000
M  SBV   2   8   -0.7620    0.0000
M  SAL   3  1  20
M  SBL   3  2   4  22
M  SMT   3 NH
M  SBV   3   4   -0.3700    0.0000
M  SBV   3  22    0.4699    0.0000
M  SAL   4  1  21
M  SBL   4  1  23
M  SMT   4 NH
M  SBV   4  23    0.0000   -0.7099
M  SAL   5  2  22  23
M  SBL   5  2  22  23
M  SMT   5 CNH2
M  SBV   5  22   -0.4699    0.0000
M  SBV   5  23    0.0000    0.7099
M  SAL   6  4  24  25  26  27
M  SMT   6 HNO3
M  END
>  <NSC>
97911

>  <STRCTYPE>
K

>  <STRC>

$$$$$
98447
  Kekule  10110113562D

 15 15  0  0  0  0             19 V2000
   -1.4014    0.0590    0.0000 C   0  0  0  0  0  0
   -0.8714    0.5790    0.0000 C   0  0  0  0  0  0
   -0.8514   -0.4709    0.0000 C   0  0  0  0  0  0
   -0.3514    0.5790    0.0000 C   0  0  0  0  0  0
   -0.3714   -0.4709    0.0000 C   0  0  0  0  0  0
    0.2085    0.0590    0.0000 C   0  0  0  0  0  0
    1.4495    0.0590    0.0000 C   0  0  0  0  0  0
   -1.9314    0.0590    0.0000 N   0  0  0  0  0  0
   -2.3114    0.7172    0.0000 O   0  0  0  0  0  0
   -2.3115   -0.5990    0.0000 O   0  0  0  0  0  0
    0.7085    0.0590    0.0000 C   0  0  0  0  0  0
    1.4495    0.5590    0.0000 C   0  0  0  0  0  0
    2.1076    0.9390    0.0000 N   0  0  0  0  0  0
    2.0305    0.0590    0.0000 C   0  0  0  0  0  0
    2.4104    0.7172    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3   8   9  10
M  SBL   1  1   3
M  SMT   1 O2N
M  SBV   1   3    0.5299    0.0000
M  SAL   2  1  11
M  SBL   2  2   8   9
M  SMT   2 CH
M  SBV   2   8   -0.5000    0.0000
M  SBV   2   9    0.7410    0.0000
M  SAL   3  2  12  13
M  SBL   3  1  10
M  SMT   3 CN
M  SBV   3  10    0.0000   -0.5000
M  SAL   4  2  14  15
M  SBL   4  1  11
M  SMT   4 CN
M  SBV   4  11   -0.5810    0.0000
M  END
>  <NSC>
98447

>  <STRCTYPE>
K

>  <STRC>

$$$$$
98542
  Kekule  10110113562D

 28 30  0  0  0  0             27 V2000
    1.1888   -1.3890    0.0000 N   0  0  0  0  0  0
    0.5548    1.8320    0.0000 C   0  0  0  0  0  0
    1.1888    1.4670    0.0000 C   0  0  0  0  0  0
   -0.0791    1.4670    0.0000 C   0  0  0  0  0  0
    1.1888    0.7349    0.0000 C   0  0  0  0  0  0
   -0.0791    0.7349    0.0000 C   0  0  0  0  0  0
    0.5548    0.3689    0.0000 C   0  0  0  0  0  0
    0.5548   -1.0229    0.0000 C   0  0  0  0  0  0
   -0.0791   -1.3890    0.0000 C   0  0  0  0  0  0
   -0.7131   -1.0229    0.0000 C   0  0  0  0  0  0
   -1.3471   -1.3890    0.0000 C   0  0  0  0  0  0
   -0.0791   -2.1199    0.0000 C   0  0  0  0  0  0
   -1.3471   -2.1199    0.0000 C   0  0  0  0  0  0
    0.5548   -2.4859    0.0000 C   0  0  0  0  0  0
    1.1888   -2.1199    0.0000 C   0  0  0  0  0  0
   -0.7131   -2.4859    0.0000 C   0  0  0  0  0  0
   -1.9461   -1.0429    0.0000 O   0  0  0  0  0  0
   -2.5784   -1.4078    0.0000 C   0  0  0  0  0  0
   -2.0071   -2.5020    0.0000 O   0  0  0  0  0  0
   -2.6397   -2.1376    0.0000 C   0  0  0  0  0  0
   -0.6871    1.8170    0.0000 O   0  0  0  0  0  0
   -1.3189    1.4511    0.0000 C   0  0  0  0  0  0
    0.5548   -0.3879    0.0000 C   0  0  0  0  0  0
    0.5548    2.4630    0.0000 O   0  0  0  0  0  0
    1.1870    2.8279    0.0000 C   0  0  0  0  0  0
    1.8568    0.3489    0.0000 C   0  0  0  0  0  0
    2.4891    0.7137    0.0000 O   0  0  0  0  0  0
    1.8565   -0.3810    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  17  18
M  SBL   1  1  19
M  SMT   1 MeO
M  SBV   1  19    0.5990   -0.3460
M  SAL   2  2  19  20
M  SBL   2  1  23
M  SMT   2 MeO
M  SBV   2  23    0.6600    0.3820
M  SAL   3  2  21  22
M  SBL   3  1   8
M  SMT   3 MeO
M  SBV   3   8    0.6079   -0.3499
M  SAL   4  1  23
M  SBL   4  2  12  14
M  SMT   4 CH2
M  SBV   4  12    0.0000    0.7569
M  SBV   4  14    0.0000   -0.6349
M  SAL   5  2  24  25
M  SBL   5  1   5
M  SMT   5 OMe
M  SBV   5   5    0.0000   -0.6309
M  SAL   6  3  26  27  28
M  SBL   6  1  10
M  SMT   6 Ac
M  SBV   6  10   -0.6680    0.3860
M  END
>  <NSC>
98542

>  <STRCTYPE>
K

>  <STRC>

$$$$$
98904
  Kekule  10110113562D

 28 31  0  0  0  0             16 V2000
   -1.1649    1.6815    0.0000 S   0  0  0  0  0  0
    0.1400    1.6815    0.0000 C   0  0  0  0  0  0
    0.1400    0.9365    0.0000 C   0  0  0  0  0  0
   -1.1649    0.9185    0.0000 C   0  0  0  0  0  0
   -1.8019    0.5505    0.0000 C   0  0  0  0  0  0
   -2.4389    0.9185    0.0000 C   0  0  0  0  0  0
   -3.0759    0.5505    0.0000 C   0  0  0  0  0  0
   -1.8019   -0.1844    0.0000 C   0  0  0  0  0  0
   -3.0759   -0.1844    0.0000 C   0  0  0  0  0  0
   -2.4389   -0.5524    0.0000 C   0  0  0  0  0  0
   -1.1649   -0.5524    0.0000 C   0  0  0  0  0  0
   -0.5279   -0.1844    0.0000 C   0  0  0  0  0  0
    0.1089   -0.5524    0.0000 C   0  0  0  0  0  0
    0.1089   -1.2884    0.0000 C   0  0  0  0  0  0
   -1.1649   -1.2884    0.0000 C   0  0  0  0  0  0
   -0.5279   -1.6564    0.0000 C   0  0  0  0  0  0
   -0.5279    0.5505    0.0000 N   0  3  0  0  0  0
    0.7860    0.5635    0.0000 C   0  0  0  0  0  0
    1.4268    0.9334    0.0000 C   0  0  0  0  0  0
    2.0677    0.5634    0.0000 C   0  0  0  0  0  0
    2.0676   -0.1765    0.0000 C   0  0  0  0  0  0
    1.4268   -0.5465    0.0000 C   0  0  0  0  0  0
    0.7859   -0.1764    0.0000 C   0  0  0  0  0  0
    2.1399   -0.0934    0.0000 Cl  0  0  0  0  0  0
    1.3999   -0.0934    0.0000 O   0  0  0  0  0  0
    2.8799   -0.0934    0.0000 O   0  0  0  0  0  0
    2.1399   -0.8334    0.0000 O   0  0  0  0  0  0
    1.6167    0.4297    0.0000 O   0  5  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  CHG  1  17   1
M  CHG  1  28  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  17
M  SBL   1  3   4   7  18
M  SMT   1 N+
M  SBV   1   4    0.6679    0.3860
M  SBV   1   7   -0.6370    0.3680
M  SBV   1  18    0.0000   -0.7349
M  SAL   2  6  18  19  20  21  22  23
M  SBL   2  1   5
M  SMT   2 Ph
M  SBV   2   5   -0.6460    0.3730
M  SAL   3  5  24  25  26  27  28
M  SMT   3 ClO4-
M  END
>  <NSC>
98904

>  <STRCTYPE>
K

>  <STRC>

$$$$$
99016
  Kekule  10110113562D

 28 33  0  0  0  0             10 V2000
   -5.5949   -0.7839    0.0000 C   0  0  0  0  0  0
   -5.5949   -1.2860    0.0000 C   0  0  0  0  0  0
   -3.9549    0.8260    0.0000 C   0  0  0  0  0  0
   -2.4249   -0.7639    0.0000 C   0  0  0  0  0  0
   -2.4249   -1.2860    0.0000 C   0  0  0  0  0  0
   -0.8449    1.3460    0.0000 C   0  0  0  0  0  0
   -0.8449    0.8260    0.0000 C   0  0  0  0  0  0
   -0.8449   -0.2839    0.0000 C   0  0  0  0  0  0
   -0.8449   -1.2839    0.0000 C   0  0  0  0  0  0
   -0.8149   -2.8639    0.0000 N   0  0  0  0  0  0
   -0.8149   -3.4460    0.0000 H   0  0  0  0  0  0
   -0.3149   -1.2839    0.0000 N   0  0  0  0  0  0
    0.2649    1.3460    0.0000 N   0  0  0  0  0  0
    0.7949    2.9360    0.0000 N   0  0  0  0  0  0
    0.7450    0.5060    0.0000 C   0  0  0  0  0  0
    0.7949    3.4089    0.0000 H   0  0  0  0  0  0
    0.7450   -1.2839    0.0000 C   0  0  0  0  0  0
    0.7450   -0.7639    0.0000 C   0  0  0  0  0  0
    0.7450    1.3460    0.0000 C   0  0  0  0  0  0
    2.3250    1.3460    0.0000 C   0  0  0  0  0  0
    2.3250    0.8239    0.0000 C   0  0  0  0  0  0
    3.9649    2.9360    0.0000 C   0  0  0  0  0  0
    5.4949    0.7660    0.0000 C   0  0  0  0  0  0
    5.4949    1.3259    0.0000 C   0  0  0  0  0  0
    3.9649   -0.7639    0.0000 C   0  0  0  0  0  0
   -3.9549   -2.8639    0.0000 C   0  0  0  0  0  0
   -0.2849    0.7960    0.0000 C   0  0  0  0  0  0
   -0.3149   -0.8139    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  27
M  SBL   1  1  21
M  SMT   1 CH3
M  SBV   1  21    0.5500    0.5500
M  SAL   2  1  28
M  SBL   2  1  19
M  SMT   2 CH3
M  SBV   2  19    0.0000   -0.4699
M  END
>  <NSC>
99016

>  <STRCTYPE>
K

>  <STRC>

$$$$$
99027
  Kekule  10110113562D

 13 14  0  0  0  0              7 V2000
   -2.2780    0.8154    0.0000 Br  0  0  0  0  0  0
    1.0379    0.6694    0.0000 O   0  0  0  0  0  0
    2.3030    0.6604    0.0000 O   0  0  0  0  0  0
   -0.2630    0.6694    0.0000 C   0  0  0  0  0  0
   -0.9040    0.2994    0.0000 C   0  0  0  0  0  0
    0.3779    0.2994    0.0000 C   0  0  0  0  0  0
    0.3779   -0.4394    0.0000 C   0  0  0  0  0  0
   -0.9040   -0.4394    0.0000 C   0  0  0  0  0  0
    1.0379   -0.8094    0.0000 C   0  0  0  0  0  0
    1.6780    0.2994    0.0000 C   0  0  0  0  0  0
    1.6780   -0.4405    0.0000 C   0  0  0  0  0  0
   -0.2630   -0.8094    0.0000 C   0  0  0  0  0  0
   -1.7980    0.8154    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  13
M  SBL   1  2   1   8
M  SMT   1 CH2
M  SBV   1   1   -0.4799    0.0000
M  SBV   1   8    0.8939   -0.5159
M  END
>  <NSC>
99027

>  <STRCTYPE>
K

>  <STRC>

$$$$$
99733
  Kekule  10110113562D

 14 15  0  0  0  0              6 V2000
   -1.4094    0.8989    0.0000 O   0  0  0  0  0  0
   -0.8224   -0.1700    0.0000 N   0  0  0  0  0  0
   -0.1904    0.9249    0.0000 N   0  0  0  0  0  0
   -0.1904   -1.2699    0.0000 O   0  0  0  0  0  0
    1.0695   -0.5450    0.0000 N   0  0  0  0  0  0
    1.0695    0.9149    0.0000 N   0  0  0  0  0  0
    1.0695    1.2309    0.0000 H   0  0  0  0  0  0
    1.7024    0.5500    0.0000 N   0  0  0  0  0  0
   -0.8224    0.5600    0.0000 C   0  0  0  0  0  0
    0.4424    0.5600    0.0000 C   0  0  0  0  0  0
    0.4424   -0.1700    0.0000 C   0  0  0  0  0  0
   -0.1904   -0.5349    0.0000 C   0  0  0  0  0  0
    1.7024   -0.1799    0.0000 C   0  0  0  0  0  0
   -1.7734   -0.7189    0.0000 C   0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  14
M  SBL   1  1   4
M  SMT   1 Me
M  SBV   1   4    0.9509    0.5489
M  END
>  <NSC>
99733

>  <STRCTYPE>
K

>  <STRC>

$$$$$
100856
  Kekule  10110113562D

 27 28  0  0  0  0             18 V2000
   -1.9190   -0.2540    0.0000 O   0  0  0  0  0  0
   -1.3530   -1.3099    0.0000 N   0  0  0  0  0  0
   -0.7210    1.0599    0.0000 O   0  0  0  0  0  0
   -0.0899   -1.3099    0.0000 N   0  0  0  0  0  0
    0.2279   -1.3099    0.0000 H   0  0  0  0  0  0
   -0.7210    3.2699    0.0000 C   0  0  0  0  0  0
   -1.3530    2.9049    0.0000 C   0  0  0  0  0  0
   -0.0899    2.9049    0.0000 C   0  0  0  0  0  0
   -0.0899    2.1760    0.0000 C   0  0  0  0  0  0
   -1.3530    2.1760    0.0000 C   0  0  0  0  0  0
   -0.7210    1.8109    0.0000 C   0  0  0  0  0  0
   -0.7210   -0.2160    0.0000 C   0  0  0  0  0  0
   -0.0899   -0.5810    0.0000 C   0  0  0  0  0  0
   -1.3530   -0.5810    0.0000 C   0  0  0  0  0  0
    0.6499   -0.5810    0.0000 C   0  0  0  0  0  0
    1.2819   -0.2160    0.0000 C   0  0  0  0  0  0
    1.9130   -0.5810    0.0000 C   0  0  0  0  0  0
    1.9130   -1.3099    0.0000 C   0  0  0  0  0  0
    0.6499   -1.3099    0.0000 C   0  0  0  0  0  0
    1.2819   -1.6749    0.0000 C   0  0  0  0  0  0
   -0.7210   -1.6749    0.0000 C   0  0  0  0  0  0
   -1.4330   -3.9399    0.0000 Cl  0  5  0  0  0  0
   -0.7210    3.8999    0.0000 N   0  0  0  0  0  0
   -0.7210   -2.4700    0.0000 N   0  0  0  0  0  0
   -0.7210    0.3700    0.0000 C   0  0  0  0  0  0
   -0.0888    0.0050    0.0000 C   0  0  0  0  0  0
    0.5433    0.3700    0.0000 C   0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  1  22  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  22
M  SMT   1 2HCl
M  SAL   2  3  25  26  27
M  SBL   2  2   5  18
M  SMT   2 (CH2)3
M  SBV   2   5    0.0000    0.6899
M  SBV   2  18   -1.2643   -0.5860
M  SAL   3  1  23
M  SBL   3  1  11
M  SMT   3 NH2
M  SBV   3  11    0.0000   -0.6299
M  SAL   4  1  24
M  SBL   4  1  26
M  SMT   4 NH2
M  SBV   4  26    0.0000    0.7949
M  END
>  <NSC>
100856

>  <STRCTYPE>
K

>  <STRC>

$$$$$
102811
  Kekule  10110113562D

 20 22  0  0  0  0             18 V2000
   -1.3155    1.7384    0.0000 N   0  0  0  0  0  0
   -0.6865    0.6485    0.0000 N   0  0  0  0  0  0
    0.6354    2.3784    0.0000 H   0  0  0  0  0  0
    0.6354    2.1384    0.0000 N   0  0  0  0  0  0
    0.6274   -0.9505    0.0000 O   0  0  0  0  0  0
    1.2144    1.8044    0.0000 N   0  0  0  0  0  0
   -0.6865    2.1015    0.0000 C   0  0  0  0  0  0
   -0.0574    1.7384    0.0000 C   0  0  0  0  0  0
   -0.0574    1.0114    0.0000 C   0  0  0  0  0  0
    1.2144    1.0114    0.0000 C   0  0  0  0  0  0
    1.2144   -1.3775    0.0000 C   0  0  0  0  0  0
    0.9904   -2.0685    0.0000 C   0  0  0  0  0  0
    0.2644   -2.0685    0.0000 C   0  0  0  0  0  0
    0.0394   -1.3775    0.0000 C   0  0  0  0  0  0
   -1.3155    1.0114    0.0000 C   0  0  0  0  0  0
   -0.6865    2.8485    0.0000 N   0  0  0  0  0  0
   -1.2904   -0.3647    0.0000 O   0  0  0  0  0  0
   -0.5605   -0.3585    0.0000 C   0  0  0  0  0  0
    0.2644   -2.8385    0.0000 O   0  0  0  0  0  0
    0.9904   -2.8385    0.0000 O   0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  16
M  SBL   1  1  12
M  SMT   1 H2N
M  SBV   1  12    0.0000   -0.7469
M  SAL   2  2  17  18
M  SBL   2  1  21
M  SMT   2 HOCH2
M  SBV   2  21    0.5999   -1.0190
M  SAL   3  1  19
M  SBL   3  1  20
M  SMT   3 HO
M  SBV   3  20    0.0000    0.7699
M  SAL   4  1  20
M  SBL   4  1  18
M  SMT   4 OH
M  SBV   4  18    0.0000    0.7699
M  END
>  <NSC>
102811

>  <STRCTYPE>
K

>  <STRC>

$$$$$
102815
  Kekule  10110113562D

 43 48  0  0  0  0             43 V2000
   -2.2164    0.9879    0.0000 O   0  0  0  0  0  0
   -0.9394    0.9879    0.0000 O   0  0  0  0  0  0
    0.2995   -2.0720    0.0000 O   0  0  0  0  0  0
    0.2995    0.8789    0.0000 O   0  0  0  0  0  0
   -2.1934    1.7119    0.0000 C   0  0  0  0  0  0
   -2.8714    1.3199    0.0000 C   0  0  0  0  0  0
   -1.5784    1.3569    0.0000 C   0  0  0  0  0  0
   -2.8714    0.6289    0.0000 C   0  0  0  0  0  0
   -2.2164    0.2509    0.0000 C   0  0  0  0  0  0
   -1.5784   -0.1170    0.0000 C   0  0  0  0  0  0
    2.8535    0.1679    0.0000 C   0  0  0  0  0  0
    3.4915   -0.2000    0.0000 C   0  0  0  0  0  0
    2.2145   -0.2000    0.0000 C   0  0  0  0  0  0
    1.5765    0.1679    0.0000 C   0  0  0  0  0  0
    0.9385   -0.2000    0.0000 C   0  0  0  0  0  0
    0.2995    0.1679    0.0000 C   0  0  0  0  0  0
   -0.3384   -0.2000    0.0000 C   0  0  0  0  0  0
   -0.9394    0.2509    0.0000 C   0  0  0  0  0  0
    3.4915   -0.9370    0.0000 C   0  0  0  0  0  0
    2.2145   -0.9370    0.0000 C   0  0  0  0  0  0
    0.9385   -0.9370    0.0000 C   0  0  0  0  0  0
   -0.3384   -0.9370    0.0000 C   0  0  0  0  0  0
   -1.5764   -0.9090    0.0000 C   0  0  0  0  0  0
    2.8535   -1.3060    0.0000 C   0  0  0  0  0  0
    1.5765   -1.3060    0.0000 C   0  0  0  0  0  0
    0.2995   -1.3060    0.0000 C   0  0  0  0  0  0
   -0.9384   -1.2770    0.0000 C   0  0  0  0  0  0
   -3.4894    1.6769    0.0000 N   0  0  0  0  0  0
   -4.1304    1.3071    0.0000 C   0  0  0  0  0  0
   -3.4893    2.4169    0.0000 C   0  0  0  0  0  0
   -3.5004    0.2669    0.0000 O   0  0  0  0  0  0
   -2.5874   -0.3920    0.0000 C   0  0  0  0  0  0
   -2.1934    2.4019    0.0000 O   0  0  0  0  0  0
   -0.9384   -2.0720    0.0000 O   0  0  0  0  0  0
    1.5765   -2.0720    0.0000 O   0  0  0  0  0  0
    2.8535   -2.0720    0.0000 O   0  0  0  0  0  0
    3.4943   -2.4419    0.0000 C   0  0  0  0  0  0
    2.8535    0.8779    0.0000 C   0  0  0  0  0  0
    3.4943    1.2479    0.0000 O   0  0  0  0  0  0
    2.2126    1.2480    0.0000 O   0  0  0  0  0  0
    1.5717    0.8780    0.0000 C   0  0  0  0  0  0
    4.1385    0.1729    0.0000 C   0  0  0  0  0  0
    4.1735   -0.5940    0.0000 O   0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 26  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  6  0  0  0
  6  8  1  0  0  0  0
  6 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 31  1  6  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  1  0  0  0
 12 19  1  0  0  0  0
 12 42  1  1  0  0  0
 12 43  1  6  0  0  0
 13 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 24 36  1  6  0  0  0
 25 35  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  3  28  29  30
M  SBL   1  1  11
M  SMT   1 Me2N
M  SBV   1  11    0.6180   -0.3570
M  SAL   2  1  31
M  SBL   2  1  13
M  SMT   2 HO
M  SBV   2  13    0.6290    0.3619
M  SAL   3  1  32
M  SBL   3  1  15
M  SMT   3 Me
M  SBV   3  15    0.3710    0.6429
M  SAL   4  1  33
M  SBL   4  1   9
M  SMT   4 HO
M  SBV   4   9    0.0000   -0.6899
M  SAL   5  1  34
M  SBL   5  1  42
M  SMT   5 HO
M  SBV   5  42    0.0000    0.7949
M  SAL   6  1  35
M  SBL   6  1  41
M  SMT   6 OH
M  SBV   6  41    0.0000    0.7660
M  SAL   7  2  36  37
M  SBL   7  1  40
M  SMT   7 OMe
M  SBV   7  40    0.0000    0.7660
M  SAL   8  4  38  39  40  41
M  SBL   8  1  20
M  SMT   8 C(O)OMe
M  SBV   8  20    0.0000   -0.7099
M  SAL   9  1  42
M  SBL   9  1  22
M  SMT   9 Me
M  SBV   9  22   -0.6470   -0.3730
M  SAL  10  1  43
M  SBL  10  1  23
M  SMT  10 OH
M  SBV  10  23   -0.6820    0.3939
M  END
>  <NSC>
102815

>  <STRCTYPE>
K

>  <STRC>

$$$$$
102866
  Kekule  10110113562D

 21 24  0  0  0  0             19 V2000
   -1.1060    1.6160    0.0000 C   0  0  0  0  0  0
    0.4239    1.0860    0.0000 C   0  0  0  0  0  0
   -0.6360    1.0860    0.0000 C   0  0  0  0  0  0
   -1.6859    1.0659    0.0000 C   0  0  0  0  0  0
    0.4739    0.5660    0.0000 C   0  0  0  0  0  0
   -0.5760    0.5660    0.0000 C   0  0  0  0  0  0
   -1.6360    0.5660    0.0000 C   0  0  0  0  0  0
    0.9539    0.0360    0.0000 C   0  0  0  0  0  0
   -1.1560    0.0360    0.0000 C   0  0  0  0  0  0
   -0.0560   -0.4939    0.0000 C   0  0  0  0  0  0
    0.4739   -1.0239    0.0000 C   0  0  0  0  0  0
   -0.6060   -1.0439    0.0000 O   0  0  0  0  0  0
   -0.1060    0.0360    0.0000 N   0  0  0  0  0  0
    0.4239   -0.5439    0.0000 S   0  0  0  0  0  0
    0.4239   -0.0139    0.0000 S   0  0  0  0  0  0
    0.9739   -0.5239    0.0000 N   0  0  0  0  0  0
    1.4800    0.5619    0.0000 O   0  0  0  0  0  0
   -1.1560   -0.5439    0.0000 O   0  0  0  0  0  0
    0.4739   -1.6060    0.0000 C   0  0  0  0  0  0
    1.5860   -1.6060    0.0000 O   0  0  0  0  0  0
    1.5349   -0.5239    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  18
M  SBL   1  1  15
M  SMT   1 OH
M  SBV   1  15    0.0000    0.5799
M  SAL   2  1  19
M  SBL   2  2  21  24
M  SMT   2 CH2
M  SBV   2  21    0.0000    0.5820
M  SBV   2  24    1.1120    0.0000
M  SAL   3  1  20
M  SBL   3  1  24
M  SMT   3 OH
M  SBV   3  24   -1.1120    0.0000
M  SAL   4  1  21
M  SBL   4  1  23
M  SMT   4 Me
M  SBV   4  23   -0.5610    0.0000
M  END
>  <NSC>
102866

>  <STRCTYPE>
K

>  <STRC>

$$$$$
103248
  Kekule  10110113562D

 52 58  0  0  0  0             37 V2000
   -1.4764    2.3559    0.0000 C   0  0  0  0  0  0
   -2.0064    2.3559    0.0000 C   0  0  0  0  0  0
   -0.4264    1.8259    0.0000 C   0  0  0  0  0  0
   -2.5364    1.8259    0.0000 C   0  0  0  0  0  0
   -3.0664    1.8259    0.0000 C   0  0  0  0  0  0
    0.1335    1.3059    0.0000 C   0  0  0  0  0  0
   -1.4764    1.3059    0.0000 C   0  0  0  0  0  0
   -1.9864    1.3059    0.0000 C   0  0  0  0  0  0
   -3.5964    1.3059    0.0000 C   0  0  0  0  0  0
   -0.4264    0.7759    0.0000 C   0  0  0  0  0  0
   -0.9264    0.7759    0.0000 C   0  0  0  0  0  0
   -2.5664    0.7759    0.0000 C   0  0  0  0  0  0
   -3.0664    0.7759    0.0000 C   0  0  0  0  0  0
    5.1504   -0.2420    0.0000 C   0  0  0  0  0  0
    4.6204   -0.2420    0.0000 C   0  0  0  0  0  0
    5.6804   -0.7620    0.0000 C   0  0  0  0  0  0
    4.1004   -0.7620    0.0000 C   0  0  0  0  0  0
    0.3545   -0.7660    0.0000 C   0  0  0  0  0  0
   -0.6954   -0.7660    0.0000 C   0  0  0  0  0  0
    5.1204   -1.2920    0.0000 C   0  0  0  0  0  0
    4.6504   -1.2920    0.0000 C   0  0  0  0  0  0
   -0.2254   -1.2960    0.0000 C   0  0  0  0  0  0
   -1.2754   -1.2960    0.0000 C   0  0  0  0  0  0
    2.9705   -1.8520    0.0000 C   0  0  0  0  0  0
    1.9105   -1.8220    0.0000 C   0  0  0  0  0  0
    0.8345   -1.8760    0.0000 C   0  0  0  0  0  0
   -0.2254   -1.8300    0.0000 C   0  0  0  0  0  0
   -1.2754   -1.8289    0.0000 C   0  0  0  0  0  0
    2.9705   -2.3520    0.0000 C   0  0  0  0  0  0
    1.9105   -2.3520    0.0000 C   0  0  0  0  0  0
    0.3545   -2.3559    0.0000 C   0  0  0  0  0  0
   -0.6954   -2.3559    0.0000 C   0  0  0  0  0  0
   -4.1164    1.3059    0.0000 O   0  0  0  0  0  0
   -3.6064    0.2359    0.0000 O   0  0  0  0  0  0
   -1.7804   -0.7910    0.0000 O   0  0  0  0  0  0
   -1.8154   -2.3689    0.0000 O   0  0  0  0  0  0
   -0.9264    1.8259    0.0000 N   0  0  0  0  0  0
    0.8345   -1.2960    0.0000 N   0  0  0  0  0  0
    1.3855   -0.8460    0.0000 O   0  0  0  0  0  0
    1.3855   -1.2960    0.0000 C   0  0  0  0  0  0
    2.4905   -0.7620    0.0000 C   0  0  0  0  0  0
    2.4905   -1.2920    0.0000 N   0  0  0  0  0  0
    2.4905   -0.2910    0.0000 O   0  0  0  0  0  0
    3.0405   -0.7620    0.0000 O   0  0  0  0  0  0
   -4.6464    1.3059    0.0000 C   0  0  0  0  0  0
   -4.1064    0.2359    0.0000 C   0  0  0  0  0  0
   -2.3104   -0.7910    0.0000 C   0  0  0  0  0  0
   -2.3254   -2.3689    0.0000 C   0  0  0  0  0  0
    0.3545   -0.0049    0.0000 C   0  0  0  0  0  0
    0.6335    1.3059    0.0000 C   0  0  0  0  0  0
    1.6835    1.3059    0.0000 C   0  0  0  0  0  0
    3.5704   -0.7620    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 50  1  0  0  0  0
  7 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 49  1  0  0  0  0
 12 13  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 52  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 27  2  0  0  0  0
 23 35  1  0  0  0  0
 23 28  1  0  0  0  0
 24 42  1  0  0  0  0
 24 29  1  0  0  0  0
 25 42  1  0  0  0  0
 25 40  1  0  0  0  0
 25 30  1  0  0  0  0
 26 38  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 32  2  0  0  0  0
 28 36  1  0  0  0  0
 29 30  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 47  1  0  0  0  0
 36 48  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 44 52  1  0  0  0  0
 50 51  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  45
M  SBL   1  1  48
M  SMT   1 H3C
M  SBV   1  48    0.5299    0.0000
M  SAL   2  1  46
M  SBL   2  1  49
M  SMT   2 H3C
M  SBV   2  49    0.5000    0.0000
M  SAL   3  1  47
M  SBL   3  1  50
M  SMT   3 H3C
M  SBV   3  50    0.5299    0.0000
M  SAL   4  1  48
M  SBL   4  1  51
M  SMT   4 H3C
M  SBV   4  51    0.5099    0.0000
M  SAL   5  1  49
M  SBL   5  2  18  29
M  SMT   5 CH2
M  SBV   5  18   -0.7809    0.7809
M  SBV   5  29    0.0000   -0.7610
M  SAL   6  1  50
M  SBL   6  2  10  58
M  SMT   6 CH2
M  SBV   6  10   -0.5000    0.0000
M  SBV   6  58    1.0499    0.0000
M  SAL   7  1  51
M  SBL   7  1  58
M  SMT   7 CH3
M  SBV   7  58   -1.0499    0.0000
M  SAL   8  1  52
M  SBL   8  2  25  57
M  SMT   8 CH2
M  SBV   8  25    0.5299    0.0000
M  SBV   8  57   -0.5299    0.0000
M  END
>  <NSC>
103248

>  <STRCTYPE>
K

>  <STRC>

$$$$$
104117
  Kekule  10110113562D

 26 28  0  0  0  0             31 V2000
    0.4399    1.8349    0.0000 C   0  0  0  0  0  0
   -0.0899    1.8349    0.0000 C   0  0  0  0  0  0
    0.9899    1.3049    0.0000 C   0  0  0  0  0  0
   -0.6200    1.3049    0.0000 C   0  0  0  0  0  0
    0.4099    0.7849    0.0000 C   0  0  0  0  0  0
   -0.0599    0.7849    0.0000 C   0  0  0  0  0  0
   -3.3799    1.8449    0.0000 Cl  0  0  0  0  0  0
   -3.3609    0.7539    0.0000 Cl  0  0  0  0  0  0
   -1.1200    1.3049    0.0000 N   0  0  0  0  0  0
    2.0299    0.7819    0.0000 N   0  0  0  0  0  0
    2.0299    1.3049    0.0000 C   0  0  0  0  0  0
    2.5599    0.2549    0.0000 C   0  0  0  0  0  0
    3.0899    0.7249    0.0000 O   0  0  0  0  0  0
    3.0899    1.3049    0.0000 C   0  0  0  0  0  0
    3.6699    1.3049    0.0000 O   0  0  0  0  0  0
   -2.7200    1.8449    0.0000 C   0  0  0  0  0  0
   -2.7009    0.7539    0.0000 C   0  0  0  0  0  0
   -1.6710    0.7539    0.0000 C   0  0  0  0  0  0
   -1.6599    1.8449    0.0000 C   0  0  0  0  0  0
    1.5000    1.3049    0.0000 C   0  0  0  0  0  0
    2.5599   -0.3249    0.0000 C   0  0  0  0  0  0
    3.2095   -0.6999    0.0000 C   0  0  0  0  0  0
    3.2095   -1.4499    0.0000 C   0  0  0  0  0  0
    2.5599   -1.8249    0.0000 C   0  0  0  0  0  0
    1.9104   -1.4499    0.0000 C   0  0  0  0  0  0
    1.9104   -0.6999    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  16
M  SBL   1  2   9  21
M  SMT   1 CH2
M  SBV   1   9   -0.6599    0.0000
M  SBV   1  21    1.0599    0.0000
M  SAL   2  1  17
M  SBL   2  2  10  22
M  SMT   2 CH2
M  SBV   2  10   -0.6599    0.0000
M  SBV   2  22    1.0299    0.0000
M  SAL   3  1  18
M  SBL   3  2  11  22
M  SMT   3 CH2
M  SBV   3  11    0.5510    0.5510
M  SBV   3  22   -1.0299    0.0000
M  SAL   4  1  19
M  SBL   4  2  12  21
M  SMT   4 CH2
M  SBV   4  12    0.5399   -0.5399
M  SBV   4  21   -1.0599    0.0000
M  SAL   5  1  20
M  SBL   5  2   5  16
M  SMT   5 CH
M  SBV   5   5   -0.5099    0.0000
M  SBV   5  16    0.5299    0.0000
M  SAL   6  6  21  22  23  24  25  26
M  SBL   6  1  18
M  SMT   6 Ph
M  SBV   6  18    0.0000    0.5799
M  END
>  <NSC>
104117

>  <STRCTYPE>
K

>  <STRC>

$$$$$
104129
  Kekule  10110113562D

 29 30  0  0  0  0             25 V2000
   -3.7870   -0.7010    0.0000 Cl  0  0  0  0  0  0
   -0.8730   -0.6470    0.0000 Cl  0  0  0  0  0  0
    2.9939    1.2680    0.0000 N   0  0  0  0  0  0
    3.6299    0.1669    0.0000 N   0  0  0  0  0  0
    4.2649    1.2680    0.0000 N   0  0  0  0  0  0
    3.6299    1.6349    0.0000 C   0  0  0  0  0  0
    0.8839    1.6349    0.0000 C   0  0  0  0  0  0
    0.2479    1.2680    0.0000 C   0  0  0  0  0  0
    1.5199    1.2680    0.0000 C   0  0  0  0  0  0
    1.5199    0.5339    0.0000 C   0  0  0  0  0  0
    0.2479    0.5339    0.0000 C   0  0  0  0  0  0
    0.8839    0.1669    0.0000 C   0  0  0  0  0  0
    4.2649    0.5339    0.0000 C   0  0  0  0  0  0
    2.9939    0.5339    0.0000 C   0  0  0  0  0  0
   -2.2830    0.9010    0.0000 C   0  0  0  0  0  0
   -1.6480    0.5339    0.0000 C   0  0  0  0  0  0
   -2.9190    0.5339    0.0000 C   0  0  0  0  0  0
   -1.6480   -0.1999    0.0000 C   0  0  0  0  0  0
   -2.9190   -0.1999    0.0000 C   0  0  0  0  0  0
   -2.2830   -0.5670    0.0000 C   0  0  0  0  0  0
   -4.4760   -2.3050    0.0000 Cl  0  0  0  0  0  0
   -0.8830    0.5339    0.0000 C   0  0  0  0  0  0
   -0.5130    1.1748    0.0000 C   0  0  0  0  0  0
   -0.8830    1.8157    0.0000 C   0  0  0  0  0  0
   -1.6230    1.8157    0.0000 C   0  0  0  0  0  0
    2.1900    0.2489    0.0000 C   0  0  0  0  0  0
    2.6069   -0.1360    0.0000 C   0  0  0  0  0  0
    3.6299    2.2679    0.0000 N   0  0  0  0  0  0
    4.9560    0.1349    0.0000 N   0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  21
M  SMT   1 HCl
M  SAL   2  4  22  23  24  25
M  SBL   2  2  24  17
M  SMT   2 (CH2)4
M  SBV   2  24   -0.7649    0.0000
M  SBV   2  17    1.8710   -1.2817
M  SAL   3  1  26
M  SBL   3  1  19
M  SMT   3 Me
M  SBV   3  19    0.8039    0.2849
M  SAL   4  1  27
M  SBL   4  1  20
M  SMT   4 Me
M  SBV   4  20    0.3870    0.6699
M  SAL   5  1  28
M  SBL   5  1  10
M  SMT   5 NH2
M  SBV   5  10    0.0000   -0.6330
M  SAL   6  1  29
M  SBL   6  1  18
M  SMT   6 NH2
M  SBV   6  18   -0.6910    0.3989
M  END
>  <NSC>
104129

>  <STRCTYPE>
K

>  <STRC>

$$$$$
104801
  Kekule  10110113562D

 18 17  0  0  0  0             11 V2000
   -0.6649    0.3859    0.0000 C   0  0  0  0  0  0
   -0.6649    1.0469    0.0000 O   0  0  0  0  0  0
   -0.0310    0.0199    0.0000 C   0  0  0  0  0  0
   -0.0310   -0.7500    0.0000 Br  0  0  0  0  0  0
    0.6010    0.3839    0.0000 C   0  0  0  0  0  0
    0.6010    1.0649    0.0000 H   0  0  0  0  0  0
    3.6349   -0.0999    0.0000 Na  0  3  0  0  0  0
   -1.9669    0.3689    0.0000 C   0  0  0  0  0  0
   -2.6029    0.0019    0.0000 C   0  0  0  0  0  0
   -1.3310    0.0019    0.0000 C   0  0  0  0  0  0
   -1.3310   -0.7330    0.0000 C   0  0  0  0  0  0
   -2.6029   -0.7330    0.0000 C   0  0  0  0  0  0
   -1.9669   -1.1000    0.0000 C   0  0  0  0  0  0
   -3.2330   -1.0970    0.0000 O   0  0  0  0  0  0
   -3.8739   -0.7272    0.0000 C   0  0  0  0  0  0
    1.3070   -0.0230    0.0000 C   0  0  0  0  0  0
    1.9476    0.3474    0.0000 O   0  0  0  0  0  0
    1.3074   -0.7629    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   7   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  14  15
M  SBL   1  1  14
M  SMT   1 MeO
M  SBV   1  14    0.6299    0.3639
M  SAL   2  3  16  17  18
M  SBL   2  1   7
M  SMT   2 CO2H
M  SBV   2   7   -0.7059    0.4070
M  END
>  <NSC>
104801

>  <STRCTYPE>
K

>  <STRC>

$$$$$
105014
  Kekule  10110113562D

 19 21  0  0  0  0             14 V2000
   -1.5819    0.5339    0.0000 Cl  0  0  0  0  0  0
   -0.8609    1.6779    0.0000 N   0  0  0  0  0  0
   -0.2299    0.5860    0.0000 N   0  0  0  0  0  0
    1.0170    2.0339    0.0000 N   0  0  0  0  0  0
    1.0910   -0.8790    0.0000 O   0  0  0  0  0  0
    1.6799    0.9499    0.0000 N   0  0  0  0  0  0
   -0.2299    2.0429    0.0000 C   0  0  0  0  0  0
    0.4010    1.6779    0.0000 C   0  0  0  0  0  0
    0.4010    0.9499    0.0000 C   0  0  0  0  0  0
    1.6799    1.6510    0.0000 C   0  0  0  0  0  0
   -0.8609    0.9499    0.0000 C   0  0  0  0  0  0
    1.6799   -1.3070    0.0000 C   0  0  0  0  0  0
    1.4549   -2.0000    0.0000 C   0  0  0  0  0  0
    0.7260   -2.0000    0.0000 C   0  0  0  0  0  0
    0.5010   -1.3070    0.0000 C   0  0  0  0  0  0
   -0.2299    2.7879    0.0000 N   0  0  0  0  0  0
   -0.8387   -0.3285    0.0000 O   0  0  0  0  0  0
   -0.1089   -0.3100    0.0000 C   0  0  0  0  0  0
    0.7260   -2.7899    0.0000 O   0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SBL   1  1  14
M  SMT   1 NH2
M  SBV   1  14    0.0000   -0.7450
M  SAL   2  2  17  18
M  SBL   2  1  20
M  SMT   2 HOCH2
M  SBV   2  20    0.6100   -0.9970
M  SAL   3  1  19
M  SBL   3  1  19
M  SMT   3 HO
M  SBV   3  19    0.0000    0.7899
M  END
>  <NSC>
105014

>  <STRCTYPE>
K

>  <STRC>

$$$$$
105808
  Kekule  10110113562D

 14 15  0  0  0  0              6 V2000
   -1.5685    0.9054    0.0000 Br  0  0  0  0  0  0
   -0.0745    1.4064    0.0000 O   0  0  0  0  0  0
   -0.0745   -1.4455    0.0000 O   0  0  0  0  0  0
    1.1894    0.7714    0.0000 N   0  0  0  0  0  0
   -0.0745    0.7754    0.0000 C   0  0  0  0  0  0
    0.5594    0.4094    0.0000 C   0  0  0  0  0  0
   -0.7085    0.4094    0.0000 C   0  0  0  0  0  0
    0.5594   -0.3235    0.0000 C   0  0  0  0  0  0
   -0.7085   -0.3235    0.0000 C   0  0  0  0  0  0
    1.1894   -0.6935    0.0000 C   0  0  0  0  0  0
    1.8245    0.4054    0.0000 C   0  0  0  0  0  0
    1.8245   -0.3275    0.0000 C   0  0  0  0  0  0
   -0.0745   -0.6895    0.0000 C   0  0  0  0  0  0
   -1.3734   -0.7065    0.0000 N   0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3 13  2  0  0  0  0
  4 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  14
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.6649    0.3830
M  END
>  <NSC>
105808

>  <STRCTYPE>
K

>  <STRC>

$$$$$
106296
  Kekule  10110113562D

 20 22  0  0  0  0             10 V2000
    0.2659   -0.0339    0.0000 N   0  0  0  0  0  0
    0.2659   -0.7239    0.0000 N   0  0  0  0  0  0
    0.2659    2.1870    0.0000 C   0  0  0  0  0  0
    0.9019    1.8199    0.0000 C   0  0  0  0  0  0
   -0.3700    1.8199    0.0000 C   0  0  0  0  0  0
    0.9019    1.0860    0.0000 C   0  0  0  0  0  0
   -0.3700    1.0860    0.0000 C   0  0  0  0  0  0
    0.2659    0.7189    0.0000 C   0  0  0  0  0  0
    0.2659   -1.3550    0.0000 C   0  0  0  0  0  0
    0.9019   -1.7219    0.0000 C   0  0  0  0  0  0
   -0.3700   -1.7219    0.0000 C   0  0  0  0  0  0
   -1.0100   -1.3880    0.0000 C   0  0  0  0  0  0
   -1.6450   -1.7550    0.0000 C   0  0  0  0  0  0
    0.9019   -2.4560    0.0000 C   0  0  0  0  0  0
   -0.3700   -2.4560    0.0000 C   0  0  0  0  0  0
   -1.6450   -2.4889    0.0000 C   0  0  0  0  0  0
    0.2659   -2.8230    0.0000 C   0  0  0  0  0  0
   -1.0100   -2.8559    0.0000 C   0  0  0  0  0  0
    0.2659    2.8169    0.0000 C   0  0  0  0  0  0
    1.5139   -1.3680    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  1   6
M  SMT   1 Me
M  SBV   1   6    0.0000   -0.6299
M  SAL   2  1  20
M  SBL   2  1  14
M  SMT   2 OH
M  SBV   2  14   -0.6120   -0.3539
M  END
>  <NSC>
106296

>  <STRCTYPE>
K

>  <STRC>

$$$$$
106408
  Kekule  10110113562D

 26 28  0  0  0  0             23 V2000
   -1.3709    1.2124    0.0000 H   0  0  0  0  0  0
   -1.3709    0.9504    0.0000 N   0  0  0  0  0  0
   -0.9829   -1.6505    0.0000 O   0  0  0  0  0  0
   -0.3409   -0.4805    0.0000 N   0  0  0  0  0  0
   -0.1639    0.9214    0.0000 H   0  0  0  0  0  0
   -2.2409    0.6104    0.0000 C   0  0  0  0  0  0
   -1.6039    0.2424    0.0000 C   0  0  0  0  0  0
   -2.8779    0.2424    0.0000 C   0  0  0  0  0  0
   -1.6039   -0.4925    0.0000 C   0  0  0  0  0  0
   -2.8779   -0.4925    0.0000 C   0  0  0  0  0  0
   -0.9829   -0.8505    0.0000 C   0  0  0  0  0  0
   -2.2409   -0.8595    0.0000 C   0  0  0  0  0  0
   -0.6309    0.9504    0.0000 C   0  0  0  0  0  0
   -0.3409    0.2604    0.0000 C   0  0  0  0  0  0
    0.2940    0.6274    0.0000 C   0  0  0  0  0  0
    0.9290    0.2604    0.0000 C   0  0  0  0  0  0
    0.9290   -0.4805    0.0000 C   0  0  0  0  0  0
   -3.7039    0.7204    0.0000 C   0  0  0  0  0  0
   -2.2409    1.3214    0.0000 O   0  0  0  0  0  0
   -0.6309    1.6104    0.0000 O   0  0  0  0  0  0
    0.0098    1.9804    0.0000 C   0  0  0  0  0  0
    1.5310    0.6074    0.0000 C   0  0  0  0  0  0
    2.5610    0.6074    0.0000 C   0  0  0  0  0  0
    2.9309    1.2483    0.0000 C   0  0  0  0  0  0
    3.6709    1.2483    0.0000 O   0  0  0  0  0  0
    2.5609    1.8892    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
 14  5  1  1  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  18
M  SBL   1  1  14
M  SMT   1 Me
M  SBV   1  14    0.8260   -0.4780
M  SAL   2  1  19
M  SBL   2  1  11
M  SMT   2 HO
M  SBV   2  11    0.0000   -0.7109
M  SAL   3  2  20  21
M  SBL   3  1  19
M  SMT   3 OMe
M  SBV   3  19    0.0000   -0.6599
M  SAL   4  1  22
M  SBL   4  2  23  25
M  SMT   4 CH
M  SBV   4  23   -0.6020   -0.3469
M  SBV   4  25    1.0299    0.0000
M  SAL   5  4  23  24  25  26
M  SBL   5  1  25
M  SMT   5 CHCONH2
M  SBV   5  25   -1.0299    0.0000
M  END
>  <NSC>
106408

>  <STRCTYPE>
K

>  <STRC>

$$$$$
106995
  Kekule  10110113562D

 23 25  0  0  0  0             23 V2000
   -0.2020   -0.3372    0.0000 N   0  0  0  0  0  0
   -0.2020    1.1357    0.0000 N   0  0  0  0  0  0
    1.8170    1.7727    0.0000 O   0  0  0  0  0  0
    0.9960    1.1407    0.0000 C   0  0  0  0  0  0
    1.6329    0.7727    0.0000 C   0  0  0  0  0  0
    0.4360    0.7667    0.0000 C   0  0  0  0  0  0
    1.6329    0.0367    0.0000 C   0  0  0  0  0  0
    0.4360    0.0307    0.0000 C   0  0  0  0  0  0
    0.9960   -0.3312    0.0000 C   0  0  0  0  0  0
   -1.4770    1.1357    0.0000 C   0  0  0  0  0  0
   -0.8399    0.7667    0.0000 C   0  0  0  0  0  0
   -2.1150    0.7667    0.0000 C   0  0  0  0  0  0
   -0.8399    0.0307    0.0000 C   0  0  0  0  0  0
   -2.1150    0.0307    0.0000 C   0  0  0  0  0  0
   -1.4770   -0.3372    0.0000 C   0  0  0  0  0  0
   -3.6405   -1.2982    0.0000 C   0  0  0  0  0  0
   -3.0708   -0.8259    0.0000 O   0  0  0  0  0  0
   -2.3770   -1.0832    0.0000 C   0  0  0  0  0  0
   -2.2528   -1.8127    0.0000 O   0  0  0  0  0  0
   -1.4770    1.7757    0.0000 O   0  0  0  0  0  0
    0.9960   -1.0772    0.0000 O   0  0  0  0  0  0
    0.9960    1.7727    0.0000 C   0  0  0  0  0  0
    2.2620    1.1357    0.0000 O   0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  4  16  17  18  19
M  SBL   1  1  22
M  SMT   1 MeOC(O)
M  SBV   1  22    0.8999    0.7460
M  SAL   2  1  20
M  SBL   2  1  17
M  SMT   2 HO
M  SBV   2  17    0.0000   -0.6399
M  SAL   3  1  21
M  SBL   3  1  14
M  SMT   3 OH
M  SBV   3  14    0.0000    0.7460
M  SAL   4  1  22
M  SBL   4  2   5   8
M  SMT   4 CH
M  SBV   4   5    0.8210    0.0000
M  SBV   4   8    0.0000   -0.6319
M  SAL   5  1  23
M  SBL   5  1  10
M  SMT   5 OH
M  SBV   5  10   -0.6290   -0.3630
M  END
>  <NSC>
106995

>  <STRCTYPE>
K

>  <STRC>

$$$$$
106997
  Kekule  10110113562D

 32 29  0  0  0  0             59 V2000
   -3.7749    0.0324    0.0000 C   0  0  0  0  0  0
   -3.7749    0.5124    0.0000 O   0  0  0  0  0  0
   -1.3949    0.0324    0.0000 C   0  0  0  0  0  0
   -1.3949    0.5124    0.0000 O   0  0  0  0  0  0
    0.9749    0.0324    0.0000 N   0  0  0  0  0  0
    1.5049    0.0324    0.0000 C   0  0  0  0  0  0
    1.5049   -0.5475    0.0000 O   0  0  0  0  0  0
    5.5149    0.1124    0.0000 R   0  0  0  0  0  0
   -6.8849    0.0324    0.0000 C   0  0  0  0  0  0
   -6.4149    0.0324    0.0000 C   0  0  0  0  0  0
   -6.4149   -0.5475    0.0000 C   0  0  0  0  0  0
   -5.6449    0.0324    0.0000 C   0  0  0  0  0  0
   -5.3800    0.4914    0.0000 C   0  0  0  0  0  0
   -4.8500    0.4914    0.0000 C   0  0  0  0  0  0
   -3.2749    0.0324    0.0000 C   0  0  0  0  0  0
   -3.0100    0.4914    0.0000 C   0  0  0  0  0  0
   -2.4800    0.4914    0.0000 C   0  0  0  0  0  0
   -2.2150    0.9504    0.0000 C   0  0  0  0  0  0
   -1.6850    0.9504    0.0000 C   0  0  0  0  0  0
   -1.4200    1.4094    0.0000 C   0  0  0  0  0  0
   -0.8949    0.0324    0.0000 C   0  0  0  0  0  0
   -0.6300    0.4914    0.0000 C   0  0  0  0  0  0
    0.9749    0.5124    0.0000 O   0  0  0  0  0  0
    2.0349    0.5124    0.0000 N   0  0  0  0  0  0
    2.0349    0.0324    0.0000 C   0  0  0  0  0  0
    2.8750    0.0324    0.0000 C   0  0  0  0  0  0
    3.9349    0.0324    0.0000 O   0  0  0  0  0  0
    6.8350   -0.0175    0.0000 S   0  0  0  0  0  0
    6.8350    0.5124    0.0000 O   0  0  0  0  0  0
    6.3049   -0.0174    0.0000 O   0  0  0  0  0  0
    6.8349   -0.5475    0.0000 O   0  0  0  0  0  0
    7.3649   -0.0175    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
A    8
1/2
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  1   9
M  SBL   1  1  12
M  SMT   1 H3C
M  SBV   1  12    0.4699    0.0000
M  SAL   2  1  10
M  SBL   2  3  12  13  14
M  SMT   2 CH
M  SBV   2  12   -0.4699    0.0000
M  SBV   2  13    0.0000   -0.5799
M  SBV   2  14    0.7699    0.0000
M  SAL   3  1  11
M  SBL   3  1  13
M  SMT   3 CH3
M  SBV   3  13    0.0000    0.5799
M  SAL   4  3  12  13  14
M  SBL   4  2  14   2
M  SMT   4 (CH2)3
M  SBV   4  14   -0.7699    0.0000
M  SBV   4   2    1.0750   -0.4589
M  SAL   5  6  15  16  17  18  19  20
M  SBL   5  2   3   5
M  SMT   5 (CH2)6
M  SBV   5   3   -0.5000    0.0000
M  SBV   5   5    0.0250   -1.3769
M  SAL   6  2  21  22
M  SBL   6  2   6   8
M  SMT   6 (CH2)2
M  SBV   6   6   -0.5000    0.0000
M  SBV   6   8    1.6050   -0.4589
M  SAL   7  1  23
M  SBL   7  1   9
M  SMT   7 OH
M  SBV   7   9    0.0000   -0.4799
M  SAL   8  1  24
M  SBL   8  1  23
M  SMT   8 NH2
M  SBV   8  23    0.0000   -0.4799
M  SAL   9  1  25
M  SBL   9  3  11  23  24
M  SMT   9 CH
M  SBV   9  11   -0.5299    0.0000
M  SBV   9  23    0.0000    0.4799
M  SBV   9  24    0.8399    0.0000
M  SAL  10  1  26
M  SBL  10  2  24  25
M  SMT  10 CH2
M  SBV  10  24   -0.8399    0.0000
M  SBV  10  25    1.0599    0.0000
M  SAL  11  1  27
M  SBL  11  1  25
M  SMT  11 OH
M  SBV  11  25   -1.0599    0.0000
M  SAL  12  5  28  29  30  31  32
M  SMT  12 H2SO4
M  END
>  <NSC>
106997

>  <STRCTYPE>
K

>  <STRC>

$$$$$
107067
  Kekule  10110113562D

 37 40  0  0  0  0             31 V2000
   -4.3524   -0.1850    0.0000 H   0  0  0  0  0  0
   -4.0294    0.7699    0.0000 O   0  0  0  0  0  0
   -3.6784   -1.1649    0.0000 O   0  0  0  0  0  0
   -2.9204    0.1349    0.0000 O   0  0  0  0  0  0
   -2.5534   -1.2360    0.0000 H   0  0  0  0  0  0
   -1.8194    0.7699    0.0000 O   0  0  0  0  0  0
   -1.0134    0.8940    0.0000 H   0  0  0  0  0  0
   -0.8424   -0.2170    0.0000 C   0  0  0  0  0  0
   -0.4194   -0.9489    0.0000 H   0  0  0  0  0  0
   -0.2144    0.8660    0.0000 H   0  0  0  0  0  0
   -0.2144    0.1449    0.0000 C   0  0  0  0  0  0
    0.4035   -0.2120    0.0000 C   0  0  0  0  0  0
    1.0505    0.1620    0.0000 C   0  0  0  0  0  0
    1.0505    0.8819    0.0000 H   0  0  0  0  0  0
    1.6685   -0.1949    0.0000 C   0  0  0  0  0  0
    1.6685   -0.9549    0.0000 H   0  0  0  0  0  0
    2.3225    0.1829    0.0000 C   0  0  0  0  0  0
    2.8595   -1.5910    0.0000 O   0  0  0  0  0  0
    3.6145    0.9310    0.0000 O   0  0  0  0  0  0
   -2.5534    0.7699    0.0000 C   0  0  0  0  0  0
   -3.3634    0.7699    0.0000 C   0  0  0  0  0  0
   -3.6964    0.1939    0.0000 C   0  0  0  0  0  0
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   -1.4514    0.1349    0.0000 C   0  0  0  0  0  0
   -1.8194   -0.5010    0.0000 C   0  0  0  0  0  0
    3.6145    0.2110    0.0000 C   0  0  0  0  0  0
    3.0205   -0.2199    0.0000 C   0  0  0  0  0  0
    4.2085   -0.2199    0.0000 C   0  0  0  0  0  0
    3.2475   -0.9189    0.0000 C   0  0  0  0  0  0
   -3.3634    1.4610    0.0000 C   0  0  0  0  0  0
   -2.5534    1.5349    0.0000 C   0  0  0  0  0  0
   -1.8194   -1.2360    0.0000 C   0  0  0  0  0  0
   -1.2184   -0.8679    0.0000 C   0  0  0  0  0  0
    0.4035   -0.9720    0.0000 C   0  0  0  0  0  0
    2.3225    0.8730    0.0000 O   0  0  0  0  0  0
    3.9815   -0.9189    0.0000 N   0  0  0  0  0  0
 22  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  2  0  0  0  0
 20  4  1  6  0  0  0
 24  4  1  6  0  0  0
 24  5  1  1  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
 25  7  1  1  0  0  0
 25  8  1  6  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 28  2  0  0  0  0
 17 36  1  0  0  0  0
 18 30  2  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  1  0  0  0
 21 22  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 37  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  31
M  SBL   1  1  30
M  SMT   1 Me
M  SBV   1  30    0.0000   -0.6910
M  SAL   2  1  32
M  SBL   2  1  28
M  SMT   2 Me
M  SBV   2  28    0.0000   -0.7649
M  SAL   3  1  33
M  SBL   3  1  35
M  SMT   3 Me
M  SBV   3  35    0.0000    0.7349
M  SAL   4  1  34
M  SBL   4  1  14
M  SMT   4 Me
M  SBV   4  14    0.3760    0.6509
M  SAL   5  1  35
M  SBL   5  1  18
M  SMT   5 Me
M  SBV   5  18    0.0000    0.7599
M  SAL   6  1  36
M  SBL   6  1  24
M  SMT   6 OH
M  SBV   6  24    0.0000   -0.6900
M  SAL   7  1  37
M  SBL   7  2  39  40
M  SMT   7 NH
M  SBV   7  39    0.2270    0.6989
M  SBV   7  40   -0.7339    0.0000
M  END
>  <NSC>
107067

>  <STRCTYPE>
K

>  <STRC>

$$$$$
107412
  Kekule  10110113562D

 82 90  0  0  0  0             89 V2000
   -6.0125   -1.5894    0.0000 H   0  0  0  0  0  0
   -6.0835   -1.8535    0.0000 N   0  0  0  0  0  0
   -3.0815   -0.2435    0.0000 O   0  0  0  0  0  0
   -2.7144    0.4474    0.0000 O   0  0  0  0  0  0
   -0.8055    1.2674    0.0000 O   0  0  0  0  0  0
    0.4944    1.2505    0.0000 O   0  0  0  0  0  0
    4.5755   -2.0805    0.0000 H   0  0  0  0  0  0
    4.5044   -2.3444    0.0000 N   0  0  0  0  0  0
    4.7085    1.2724    0.0000 O   0  0  0  0  0  0
    5.9714    1.2674    0.0000 O   0  0  0  0  0  0
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    7.8735   -0.0534    0.0000 O   0  0  0  0  0  0
    5.9714    2.7365    0.0000 C   0  0  0  0  0  0
    5.3354    2.3684    0.0000 C   0  0  0  0  0  0
    6.6074    2.3684    0.0000 C   0  0  0  0  0  0
    7.2374    2.7135    0.0000 C   0  0  0  0  0  0
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    7.8735    1.6115    0.0000 C   0  0  0  0  0  0
    6.6074    1.6345    0.0000 C   0  0  0  0  0  0
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   -0.8055    2.7365    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 44 76  1  0  0  0  0
 45 46  2  0  0  0  0
 45 54  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  2  0  0  0  0
 49 73  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 69  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 57 58  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 76 77  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  4  17 SUP  18 SUP  19 SUP  20 SUP
M  SAL   1  1  53
M  SBL   1  1  75
M  SMT   1 Me
M  SBV   1  75    0.6490    0.0000
M  SAL   2  3  54  55  56
M  SBL   2  2  72  57
M  SMT   2 C(O)O
M  SBV   2  72   -0.7730    0.0000
M  SBV   2  57    0.5300    1.4108
M  SAL   3  2  57  58
M  SBL   3  1  61
M  SMT   3 MeO
M  SBV   3  61    0.0000   -0.6970
M  SAL   4  1  59
M  SBL   4  1  59
M  SMT   4 Me
M  SBV   4  59    0.0000   -0.6610
M  SAL   5  1  60
M  SBL   5  1  60
M  SMT   5 Me
M  SBV   5  60    0.0000    0.7899
M  SAL   6  1  61
M  SBL   6  1  55
M  SMT   6 OH
M  SBV   6  55    0.0000    0.7579
M  SAL   7  1  62
M  SBL   7  1  44
M  SMT   7 Me
M  SBV   7  44    0.0000    0.7899
M  SAL   8  1  63
M  SBL   8  1  35
M  SMT   8 OH
M  SBV   8  35    0.0000   -0.6910
M  SAL   9  3  64  65  66
M  SBL   9  2  39  48
M  SMT   9 NHCO
M  SBV   9  39   -0.7539    0.0000
M  SBV   9  48    1.1280   -0.6408
M  SAL  10  1  67
M  SBL  10  1  50
M  SMT  10 Me
M  SBV  10  50    0.0000    0.7909
M  SAL  11  1  68
M  SBL  11  2  46  51
M  SMT  11 NH
M  SBV  11  46   -0.7349    0.0000
M  SBV  11  51    0.2269   -0.6990
M  SAL  12  1  69
M  SBL  12  1  80
M  SMT  12 Me
M  SBV  12  80    0.5990    0.0000
M  SAL  13  3  70  71  72
M  SBL  13  2  52  25
M  SMT  13 CONH
M  SBV  13  52   -0.7230    0.0000
M  SBV  13  25    0.9710    0.6408
M  SAL  14  3  73  74  75
M  SBL  14  2  77  66
M  SMT  14 C(O)O
M  SBV  14  77   -0.7729    0.0000
M  SBV  14  66    0.5300    1.4008
M  SAL  15  2  76  77
M  SBL  15  1  70
M  SMT  15 MeO
M  SBV  15  70    0.0000   -0.6870
M  SAL  16  1  78
M  SBL  16  1  23
M  SMT  16 OH
M  SBV  16  23    0.0000   -0.6899
M  SAL  17  1  79
M  SBL  17  1  68
M  SMT  17 Me
M  SBV  17  68    0.0000    0.7899
M  SAL  18  1  80
M  SBL  18  1  69
M  SMT  18 Me
M  SBV  18  69    0.0000   -0.6610
M  SAL  19  1  81
M  SBL  19  1  32
M  SMT  19 Me
M  SBV  19  32    0.0000    0.7779
M  SAL  20  1  82
M  SBL  20  1  64
M  SMT  20 OH
M  SBV  20  64    0.0000    0.7579
M  END
>  <NSC>
107412

>  <STRCTYPE>
K

>  <STRC>

$$$$$
107415
  Kekule  10110113562D

 16 19  0  0  0  0              1 V2000
   -0.6639   -0.8505    0.0000 N   0  0  0  0  0  0
   -0.0210    0.9694    0.0000 O   0  0  0  0  0  0
    1.7710    1.4844    0.0000 O   0  0  0  0  0  0
    1.2560    0.9694    0.0000 C   0  0  0  0  0  0
    1.2560    0.2514    0.0000 C   0  0  0  0  0  0
    0.6250   -0.1125    0.0000 C   0  0  0  0  0  0
   -0.0210    0.2604    0.0000 C   0  0  0  0  0  0
   -0.6639   -0.1105    0.0000 C   0  0  0  0  0  0
   -0.0210   -0.6925    0.0000 C   0  0  0  0  0  0
   -1.3049    0.2594    0.0000 C   0  0  0  0  0  0
   -1.9449   -0.1105    0.0000 C   0  0  0  0  0  0
    0.6250   -0.8515    0.0000 C   0  0  0  0  0  0
   -1.9449   -0.8505    0.0000 C   0  0  0  0  0  0
   -0.4039   -1.5405    0.0000 C   0  0  0  0  0  0
    0.3360   -1.5405    0.0000 C   0  0  0  0  0  0
   -1.3049   -1.2205    0.0000 C   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <NSC>
107415

>  <STRCTYPE>
K

>  <STRC>

$$$$$
109444
  Kekule  10110113562D

 30 33  0  0  0  0             17 V2000
   -1.7734    0.7789    0.0000 N   0  0  0  0  0  0
    1.6654    1.5449    0.0000 N   0  0  0  0  0  0
    0.3375    1.5499    0.0000 C   0  0  0  0  0  0
   -0.3304    1.1649    0.0000 C   0  0  0  0  0  0
    1.0055    1.1649    0.0000 C   0  0  0  0  0  0
    1.0055    0.3939    0.0000 C   0  0  0  0  0  0
   -0.3304    0.3939    0.0000 C   0  0  0  0  0  0
    0.3375    0.0079    0.0000 C   0  0  0  0  0  0
    1.6654    0.0039    0.0000 C   0  0  0  0  0  0
    2.3324    1.1599    0.0000 C   0  0  0  0  0  0
    2.3324    0.3889    0.0000 C   0  0  0  0  0  0
   -1.1054    0.3939    0.0000 C   0  0  0  0  0  0
   -1.1054   -0.3770    0.0000 C   0  0  0  0  0  0
   -1.7734   -0.7630    0.0000 C   0  0  0  0  0  0
   -2.4405   -0.3770    0.0000 C   0  0  0  0  0  0
   -2.4405    0.3939    0.0000 C   0  0  0  0  0  0
   -1.6924   -2.3399    0.0000 Cl  0  5  0  0  0  0
   -1.0904    1.6209    0.0000 C   0  0  0  0  0  0
   -1.7724    1.2424    0.0000 C   0  0  0  0  0  0
   -2.4412    1.6437    0.0000 C   0  0  0  0  0  0
   -2.4281    2.4236    0.0000 C   0  0  0  0  0  0
   -1.7462    2.8021    0.0000 C   0  0  0  0  0  0
   -1.0773    2.4008    0.0000 C   0  0  0  0  0  0
    0.3375   -0.7799    0.0000 C   0  0  0  0  0  0
    1.0129   -1.1699    0.0000 C   0  0  0  0  0  0
    1.0129   -1.9499    0.0000 C   0  0  0  0  0  0
    0.3375   -2.3399    0.0000 C   0  0  0  0  0  0
   -0.3379   -1.9499    0.0000 C   0  0  0  0  0  0
   -0.3379   -1.1699    0.0000 C   0  0  0  0  0  0
    1.6654    2.2200    0.0000 C   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  1  17  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  17
M  SMT   1 HCl
M  SAL   2  6  18  19  20  21  22  23
M  SBL   2  1   9
M  SMT   2 Ph
M  SBV   2   9    0.7599   -0.4559
M  SAL   3  6  24  25  26  27  28  29
M  SBL   3  1  15
M  SMT   3 Ph
M  SBV   3  15    0.0000    0.7879
M  SAL   4  1  30
M  SBL   4  1   5
M  SMT   4 Me
M  SBV   4   5    0.0000   -0.6750
M  END
>  <NSC>
109444

>  <STRCTYPE>
K

>  <STRC>

$$$$$
111041
  Kekule  10110113562D

 15 16  0  0  0  0             10 V2000
   -0.4145    1.4049    0.0000 O   0  0  0  0  0  0
    0.8835    1.0649    0.0000 H   0  0  0  0  0  0
    0.8835    0.7730    0.0000 N   0  0  0  0  0  0
    2.1345    0.7599    0.0000 O   0  0  0  0  0  0
   -0.4145    0.7749    0.0000 C   0  0  0  0  0  0
    0.2235    0.4069    0.0000 C   0  0  0  0  0  0
   -1.0525    0.4069    0.0000 C   0  0  0  0  0  0
    0.2235   -0.3289    0.0000 C   0  0  0  0  0  0
   -1.0525   -0.3289    0.0000 C   0  0  0  0  0  0
    0.8835   -0.6989    0.0000 C   0  0  0  0  0  0
    1.5204    0.4050    0.0000 C   0  0  0  0  0  0
    1.5204   -0.3310    0.0000 C   0  0  0  0  0  0
   -0.4145   -0.6970    0.0000 C   0  0  0  0  0  0
   -1.6275    0.7389    0.0000 N   0  0  0  0  0  0
   -0.4145   -1.4449    0.0000 N   0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  14
M  SBL   1  1  10
M  SMT   1 H2N
M  SBV   1  10    0.5750   -0.3319
M  SAL   2  1  15
M  SBL   2  1  16
M  SMT   2 HN
M  SBV   2  16    0.0000    0.7479
M  END
>  <NSC>
111041

>  <STRCTYPE>
K

>  <STRC>

$$$$$
111119
  Kekule  10110113562D

 20 21  0  0  0  0             14 V2000
    0.2215    1.3024    0.0000 O   0  0  0  0  0  0
    1.4715    1.2854    0.0000 O   0  0  0  0  0  0
   -1.0784    1.3034    0.0000 C   0  0  0  0  0  0
   -1.7184    0.9344    0.0000 C   0  0  0  0  0  0
   -0.4384    0.9344    0.0000 C   0  0  0  0  0  0
   -0.4384    0.1954    0.0000 C   0  0  0  0  0  0
   -1.7184    0.1954    0.0000 C   0  0  0  0  0  0
    0.2215   -0.1745    0.0000 C   0  0  0  0  0  0
    0.8615    0.9334    0.0000 C   0  0  0  0  0  0
    0.8615    0.1944    0.0000 C   0  0  0  0  0  0
   -1.0784   -0.1745    0.0000 C   0  0  0  0  0  0
   -2.2974    1.2684    0.0000 O   0  0  0  0  0  0
   -2.9381    0.8982    0.0000 C   0  0  0  0  0  0
   -1.0784   -0.9065    0.0000 O   0  0  0  0  0  0
   -0.4375   -1.2765    0.0000 C   0  0  0  0  0  0
    1.5165   -0.1835    0.0000 C   0  0  0  0  0  0
    2.1573    0.1865    0.0000 O   0  0  0  0  0  0
    1.5167   -0.9235    0.0000 O   0  0  0  0  0  0
    2.1576   -1.2934    0.0000 C   0  0  0  0  0  0
    2.7984   -0.9233    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  12  13
M  SBL   1  1   7
M  SMT   1 MeO
M  SBV   1   7    0.5789   -0.3340
M  SAL   2  2  14  15
M  SBL   2  1  15
M  SMT   2 MeO
M  SBV   2  15    0.0000    0.7319
M  SAL   3  5  16  17  18  19  20
M  SBL   3  1  14
M  SMT   3 C(O)OEt
M  SBV   3  14   -0.6549    0.3780
M  END
>  <NSC>
111119

>  <STRCTYPE>
K

>  <STRC>

$$$$$
113090
  Kekule  10110113562D

 33 37  0  0  0  0             40 V2000
    1.3305    1.9720    0.0000 C   0  0  0  0  0  0
    1.3305    1.2020    0.0000 C   0  0  0  0  0  0
    2.5905    1.9720    0.0000 C   0  0  0  0  0  0
    2.5905    1.1939    0.0000 C   0  0  0  0  0  0
    1.9675    0.8339    0.0000 C   0  0  0  0  0  0
    0.6935    0.8339    0.0000 C   0  0  0  0  0  0
    0.0535    1.2300    0.0000 C   0  0  0  0  0  0
   -0.5834    0.8620    0.0000 C   0  0  0  0  0  0
    1.9675    0.0980    0.0000 C   0  0  0  0  0  0
    0.6935    0.0980    0.0000 C   0  0  0  0  0  0
   -0.5834    0.1260    0.0000 C   0  0  0  0  0  0
    1.3305   -0.2699    0.0000 C   0  0  0  0  0  0
    0.0535   -0.2419    0.0000 C   0  0  0  0  0  0
   -1.2214   -0.2419    0.0000 C   0  0  0  0  0  0
   -1.8584    0.1260    0.0000 C   0  0  0  0  0  0
   -2.4954   -0.2419    0.0000 C   0  0  0  0  0  0
    0.0535   -0.9769    0.0000 C   0  0  0  0  0  0
   -1.2214   -0.9769    0.0000 C   0  0  0  0  0  0
   -2.4954   -0.9769    0.0000 C   0  0  0  0  0  0
   -0.5834   -1.3450    0.0000 C   0  0  0  0  0  0
   -1.8584   -1.3450    0.0000 C   0  0  0  0  0  0
   -3.1164   -1.3359    0.0000 O   0  0  0  0  0  0
   -2.6064   -2.6419    0.0000 C   0  0  0  0  0  0
   -1.5594    0.3439    0.0000 C   0  0  0  0  0  0
   -1.4574   -2.0399    0.0000 C   0  0  0  0  0  0
    0.5835    2.6690    0.0000 C   0  0  0  0  0  0
    0.8225   -1.5740    0.0000 C   0  0  0  0  0  0
    1.1435    2.6690    0.0000 C   0  0  0  0  0  0
    1.6666    3.1924    0.0000 C   0  0  0  0  0  0
    1.0795   -0.5699    0.0000 C   0  0  0  0  0  0
    2.6585    0.4350    0.0000 C   0  0  0  0  0  0
    3.2994    0.8049    0.0000 O   0  0  0  0  0  0
    2.6585   -0.3050    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  22
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.6210    0.3589
M  SAL   2  1  23
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2  32    0.7480    1.2970
M  SAL   3  1  24
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24    0.3380   -0.5859
M  SAL   4  1  25
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4  33   -0.4010    0.6949
M  SAL   5  1  26
M  SBL   5  1  34
M  SMT   5 H2C
M  SBV   5  34    0.5600    0.0000
M  SAL   6  1  27
M  SBL   6  1  21
M  SMT   6 Me
M  SBV   6  21   -0.7689    1.3320
M  SAL   7  2  28  29
M  SBL   7  2   3  34
M  SMT   7 CMe
M  SBV   7   3    0.1870   -0.6969
M  SBV   7  34   -0.5600    0.0000
M  SAL   8  1  30
M  SBL   8  1  17
M  SMT   8 Me
M  SBV   8  17   -0.3860    0.6680
M  SAL   9  3  31  32  33
M  SBL   9  1   9
M  SMT   9 CO2H
M  SBV   9   9   -0.6909    0.3989
M  END
>  <NSC>
113090

>  <STRCTYPE>
K

>  <STRC>

$$$$$
115493
  Kekule  10110113562D

 69 75  0  0  0  0             55 V2000
   -7.2607   -1.9974    0.0000 O   0  0  0  0  0  0
    5.5692   -2.4974    0.0000 O   0  0  0  0  0  0
   -6.0207    0.9325    0.0000 C   0  0  0  0  0  0
   -5.3667    1.3094    0.0000 C   0  0  0  0  0  0
   -4.7547    0.9564    0.0000 C   0  0  0  0  0  0
   -6.6507    1.3324    0.0000 C   0  0  0  0  0  0
   -7.2807    0.9624    0.0000 C   0  0  0  0  0  0
   -4.7547    0.2224    0.0000 C   0  0  0  0  0  0
   -6.0207    0.2224    0.0000 C   0  0  0  0  0  0
   -7.2807    0.2224    0.0000 C   0  0  0  0  0  0
   -6.6507   -0.1774    0.0000 C   0  0  0  0  0  0
   -7.9207   -0.1774    0.0000 C   0  0  0  0  0  0
   -8.5507    0.2224    0.0000 C   0  0  0  0  0  0
   -9.1907   -0.1774    0.0000 C   0  0  0  0  0  0
   -6.6507   -0.8874    0.0000 C   0  0  0  0  0  0
   -7.9207   -0.8874    0.0000 C   0  0  0  0  0  0
   -9.1907   -0.8874    0.0000 C   0  0  0  0  0  0
   -7.2607   -1.2774    0.0000 C   0  0  0  0  0  0
   -8.5507   -1.2574    0.0000 C   0  0  0  0  0  0
    6.8192    0.4624    0.0000 C   0  0  0  0  0  0
    7.4472    0.8254    0.0000 C   0  0  0  0  0  0
    8.0782    0.4614    0.0000 C   0  0  0  0  0  0
    6.1792    0.8224    0.0000 C   0  0  0  0  0  0
    5.5492    0.4624    0.0000 C   0  0  0  0  0  0
    8.0782   -0.2775    0.0000 C   0  0  0  0  0  0
    6.8192   -0.2775    0.0000 C   0  0  0  0  0  0
    5.5492   -0.2775    0.0000 C   0  0  0  0  0  0
    6.1792   -0.6474    0.0000 C   0  0  0  0  0  0
    4.9092   -0.6474    0.0000 C   0  0  0  0  0  0
    4.2792   -0.2775    0.0000 C   0  0  0  0  0  0
    3.6492   -0.6474    0.0000 C   0  0  0  0  0  0
    6.1792   -1.3874    0.0000 C   0  0  0  0  0  0
    4.9092   -1.3874    0.0000 C   0  0  0  0  0  0
    3.6492   -1.3874    0.0000 C   0  0  0  0  0  0
    5.5692   -1.7574    0.0000 C   0  0  0  0  0  0
    4.2792   -1.7574    0.0000 C   0  0  0  0  0  0
   -9.7927    0.1694    0.0000 O   0  0  0  0  0  0
   -9.8237   -1.2524    0.0000 O   0  0  0  0  0  0
   -8.2697    0.4274    0.0000 C   0  0  0  0  0  0
   -7.9207   -2.9974    0.0000 O   0  0  0  0  0  0
   -6.0207    2.9624    0.0000 C   0  0  0  0  0  0
   -5.3667    1.9394    0.0000 C   0  0  0  0  0  0
   -6.1067    1.9394    0.0000 C   0  0  0  0  0  0
   -4.6267    1.9394    0.0000 O   0  0  0  0  0  0
   -5.3667    2.6794    0.0000 C   0  0  0  0  0  0
   -4.7258    3.0494    0.0000 O   0  0  0  0  0  0
   -4.7258    2.3094    0.0000 C   0  0  0  0  0  0
   -4.0849    2.6794    0.0000 C   0  0  0  0  0  0
   -3.4441    2.3094    0.0000 C   0  0  0  0  0  0
   -3.8141    1.6686    0.0000 C   0  0  0  0  0  0
   -3.0741    2.9503    0.0000 C   0  0  0  0  0  0
   -2.8032    1.9394    0.0000 O   0  0  0  0  0  0
   -5.3077   -0.1895    0.0000 O   0  0  0  0  0  0
    3.0562   -0.3055    0.0000 O   0  0  0  0  0  0
    3.0092   -1.7574    0.0000 O   0  0  0  0  0  0
    4.5682   -0.0564    0.0000 C   0  0  0  0  0  0
    6.8192    2.4624    0.0000 C   0  0  0  0  0  0
    7.4472    1.4654    0.0000 C   0  0  0  0  0  0
    6.7072    1.4654    0.0000 C   0  0  0  0  0  0
    8.1872    1.4654    0.0000 O   0  0  0  0  0  0
    7.4472    2.2054    0.0000 C   0  0  0  0  0  0
    8.0881    2.5754    0.0000 O   0  0  0  0  0  0
    8.0881    1.8354    0.0000 C   0  0  0  0  0  0
    8.7290    2.2054    0.0000 C   0  0  0  0  0  0
    9.3698    1.8354    0.0000 C   0  0  0  0  0  0
    8.9998    1.1946    0.0000 C   0  0  0  0  0  0
    9.7398    2.4763    0.0000 C   0  0  0  0  0  0
   10.0107    1.4654    0.0000 O   0  0  0  0  0  0
    7.5022   -0.6715    0.0000 O   0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 35  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 34  1  0  0  0  0
 31 54  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 55  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  5   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP
M  SAL   1  1  37
M  SBL   1  1  23
M  SMT   1 HO
M  SBV   1  23    0.6019   -0.3469
M  SAL   2  1  38
M  SBL   2  1  29
M  SMT   2 HO
M  SBV   2  29    0.6330    0.3649
M  SAL   3  1  39
M  SBL   3  1  20
M  SMT   3 Me
M  SBV   3  20    0.3489   -0.6049
M  SAL   4  1  40
M  SBL   4  1  27
M  SMT   4 OH
M  SBV   4  27    0.0000    2.1099
M  SAL   5  1  41
M  SBL   5  1   6
M  SMT   5 Me
M  SBV   5   6    0.0000   -2.0299
M  SAL   6 11  42  43  44  45  46  47  48  49  50  51  52
M  SBL   6  1   8
M  SMT   6 CMe(OH)CH(OH)CH2CH2CMe2OH
M  SBV   6   8    0.0000   -0.6300
M  SAL   7  1  53
M  SBL   7  1  14
M  SMT   7 OH
M  SBV   7  14   -0.7129    0.4120
M  SAL   8  1  54
M  SBL   8  1  50
M  SMT   8 HO
M  SBV   8  50    0.5929   -0.3419
M  SAL   9  1  55
M  SBL   9  1  55
M  SMT   9 HO
M  SBV   9  55    0.6399    0.3700
M  SAL  10  1  56
M  SBL  10  1  47
M  SMT  10 Me
M  SBV  10  47    0.3409   -0.5910
M  SAL  11  1  57
M  SBL  11  1  33
M  SMT  11 Me
M  SBV  11  33    0.0000   -2.0000
M  SAL  12 11  58  59  60  61  62  63  64  65  66  67  68
M  SBL  12  1  35
M  SMT  12 CMe(OH)CH(OH)CH2CH2CMe2OH
M  SBV  12  35    0.0000   -0.6399
M  SAL  13  1  69
M  SBL  13  1  41
M  SMT  13 OH
M  SBV  13  41   -0.6830    0.3940
M  END
>  <NSC>
115493

>  <STRCTYPE>
K

>  <STRC>

$$$$$
115538
  Kekule  10110113562D

 27 29  0  0  0  0             19 V2000
    0.8901    1.1124    0.0000 O   0  0  0  0  0  0
    2.1561    1.1054    0.0000 O   0  0  0  0  0  0
   -0.3878    1.1124    0.0000 C   0  0  0  0  0  0
   -1.0278    0.7434    0.0000 C   0  0  0  0  0  0
    0.2511    0.7434    0.0000 C   0  0  0  0  0  0
    0.2511    0.0054    0.0000 C   0  0  0  0  0  0
   -1.0278    0.0054    0.0000 C   0  0  0  0  0  0
    0.8901   -0.3635    0.0000 C   0  0  0  0  0  0
    1.5301    0.7434    0.0000 C   0  0  0  0  0  0
    1.5301    0.0054    0.0000 C   0  0  0  0  0  0
   -0.3878   -0.3635    0.0000 C   0  0  0  0  0  0
   -3.6588    0.3744    0.0000 C   0  0  0  0  0  0
   -3.0198    0.0054    0.0000 C   0  0  0  0  0  0
   -4.2978    0.0054    0.0000 C   0  0  0  0  0  0
   -3.0198   -0.7324    0.0000 C   0  0  0  0  0  0
   -4.2978   -0.7324    0.0000 C   0  0  0  0  0  0
   -3.6588   -1.1024    0.0000 C   0  0  0  0  0  0
   -2.2588    0.0054    0.0000 C   0  0  0  0  0  0
   -2.6288    0.6463    0.0000 O   0  0  0  0  0  0
   -1.6228    1.0874    0.0000 O   0  0  0  0  0  0
    0.8901   -1.0964    0.0000 C   0  0  0  0  0  0
    2.1851   -0.3735    0.0000 C   0  0  0  0  0  0
    2.8263   -0.0041    0.0000 C   0  0  0  0  0  0
    3.4668   -0.3747    0.0000 O   0  0  0  0  0  0
    2.8271    0.7358    0.0000 O   0  0  0  0  0  0
    3.4683    1.1052    0.0000 C   0  0  0  0  0  0
    4.1088    0.7346    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  18  19
M  SBL   1  2  12  20
M  SMT   1 CO
M  SBV   1  12    1.2310    0.0000
M  SBV   1  20   -0.7610    0.0000
M  SAL   2  1  20
M  SBL   2  1   7
M  SMT   2 HO
M  SBV   2   7    0.5949   -0.3440
M  SAL   3  1  21
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000    0.7329
M  SAL   4  6  22  23  24  25  26  27
M  SBL   4  1  16
M  SMT   4 CH2C(O)OEt
M  SBV   4  16   -0.6549    0.3789
M  END
>  <NSC>
115538

>  <STRCTYPE>
K

>  <STRC>

$$$$$
116535
  Kekule  10110113562D

 24 26  0  0  0  0              7 V2000
   -1.3324    1.5990    0.0000 H   0  0  0  0  0  0
   -1.3324    1.3079    0.0000 N   0  0  0  0  0  0
   -0.0464    1.2890    0.0000 O   0  0  0  0  0  0
    0.6905   -0.9049    0.0000 F   0  0  0  0  0  0
    1.9755    1.2140    0.0000 F   0  0  0  0  0  0
    1.9755   -1.6360    0.0000 F   0  0  0  0  0  0
    3.2475    0.5710    0.0000 F   0  0  0  0  0  0
    3.2834   -0.9179    0.0000 F   0  0  0  0  0  0
   -2.6044    1.3099    0.0000 C   0  0  0  0  0  0
   -3.2414    0.9419    0.0000 C   0  0  0  0  0  0
   -1.9664    0.9419    0.0000 C   0  0  0  0  0  0
   -1.9664    0.2049    0.0000 C   0  0  0  0  0  0
   -3.2414    0.2049    0.0000 C   0  0  0  0  0  0
   -0.6735    0.2049    0.0000 C   0  0  0  0  0  0
   -0.6735    0.9269    0.0000 C   0  0  0  0  0  0
   -2.6044   -0.1629    0.0000 C   0  0  0  0  0  0
    1.9755    0.5739    0.0000 C   0  0  0  0  0  0
    2.6135    0.2049    0.0000 C   0  0  0  0  0  0
    1.3385    0.2049    0.0000 C   0  0  0  0  0  0
    2.6135   -0.5310    0.0000 C   0  0  0  0  0  0
    1.3385   -0.5310    0.0000 C   0  0  0  0  0  0
    1.9755   -0.8989    0.0000 C   0  0  0  0  0  0
    0.0664    0.2049    0.0000 N   0  0  0  0  0  0
    0.4364    0.8458    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  23  24
M  SBL   1  2  18  23
M  SMT   1 NNH
M  SBV   1  18   -0.7400    0.0000
M  SBV   1  23    0.9020   -0.6408
M  END
>  <NSC>
116535

>  <STRCTYPE>
K

>  <STRC>

$$$$$
116693
  Kekule  10110113562D

 48 51  0  0  0  0             35 V2000
   -6.7600   -0.4336    0.0000 C   0  0  0  0  0  0
   -7.7200   -0.9876    0.0000 C   0  0  0  0  0  0
   -5.8000   -0.9876    0.0000 C   0  0  0  0  0  0
   -5.8000   -2.0956    0.0000 C   0  0  0  0  0  0
   -7.7200   -2.0956    0.0000 C   0  0  0  0  0  0
   -6.7600   -2.6496    0.0000 C   0  0  0  0  0  0
   -1.4500   -0.4036    0.0000 C   0  0  0  0  0  0
   -2.4100   -0.9576    0.0000 C   0  0  0  0  0  0
   -0.4900   -0.9576    0.0000 C   0  0  0  0  0  0
   -0.4900   -2.0656    0.0000 C   0  0  0  0  0  0
   -2.4100   -2.0656    0.0000 C   0  0  0  0  0  0
   -1.4500   -2.6196    0.0000 C   0  0  0  0  0  0
   -6.8100    0.6463    0.0000 C   0  0  0  0  0  0
   -6.7600   -3.6236    0.0000 C   0  0  0  0  0  0
   -4.7500   -0.9636    0.0000 S   0  3  0  0  0  0
   -4.1731   -1.9120    0.0000 C   0  0  0  0  0  0
   -3.0634   -1.8866    0.0000 C   0  0  0  0  0  0
   -2.4866   -2.8350    0.0000 C   0  0  0  0  0  0
   -3.0195   -3.8087    0.0000 C   0  0  0  0  0  0
   -4.1292   -3.8340    0.0000 C   0  0  0  0  0  0
   -4.7060   -2.8857    0.0000 C   0  0  0  0  0  0
    0.4199   -2.5936    0.0000 C   0  0  0  0  0  0
    3.3499   -1.4336    0.0000 C   0  0  0  0  0  0
    3.9049   -0.4723    0.0000 C   0  0  0  0  0  0
    5.0149   -0.4723    0.0000 C   0  0  0  0  0  0
    5.5699   -1.4336    0.0000 C   0  0  0  0  0  0
    5.0149   -2.3949    0.0000 C   0  0  0  0  0  0
    3.9049   -2.3949    0.0000 C   0  0  0  0  0  0
    4.1999   -1.4336    0.0000 C   0  0  0  0  0  0
    4.7549   -0.4723    0.0000 O   0  0  0  0  0  0
    5.3099   -1.4336    0.0000 O   0  0  0  0  0  0
    5.8649   -0.4723    0.0000 C   0  0  0  0  0  0
    6.9749   -0.4723    0.0000 C   0  0  0  0  0  0
    7.5299    0.4889    0.0000 O   0  0  0  0  0  0
    7.5299   -1.4336    0.0000 O   0  0  0  0  0  0
    5.3099    0.4889    0.0000 C   0  0  0  0  0  0
    4.1999    0.4889    0.0000 C   0  0  0  0  0  0
    3.6449    1.4502    0.0000 O   0  5  0  0  0  0
    3.6449   -0.4723    0.0000 O   0  0  0  0  0  0
    5.8649    1.4502    0.0000 O   0  0  0  0  0  0
    6.9749    1.4502    0.0000 C   0  0  0  0  0  0
    7.5300    2.4114    0.0000 O   0  0  0  0  0  0
    6.4200    2.4114    0.0000 C   0  0  0  0  0  0
    6.3374    3.0047    0.0000 C   0  0  0  0  0  0
    5.7824    3.9660    0.0000 C   0  0  0  0  0  0
    5.3100    4.3340    0.0000 C   0  0  0  0  0  0
    6.4199    4.3340    0.0000 C   0  0  0  0  0  0
    6.9749    3.3727    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  CHG  1  15   1
M  CHG  1  38  -1
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  13
M  SBL   1  1   3
M  SMT   1 Me
M  SBV   1   3    0.0499   -1.0799
M  SAL   2  1  14
M  SBL   2  1   9
M  SMT   2 Me
M  SBV   2   9    0.0000    0.9739
M  SAL   3  7  15  16  17  18  19  20  21
M  SBL   3  2   6  13
M  SMT   3 S+Ph
M  SBV   3   6   -1.0499   -0.0240
M  SBV   3  13    2.3399    0.0059
M  SAL   4  1  22
M  SBL   4  1  16
M  SMT   4 Me
M  SBV   4  16   -0.9099    0.5279
M  SAL   5  6  23  24  25  26  27  28
M  SBL   5  1  27
M  SMT   5 Ph
M  SBV   5  27    0.8499    0.0000
M  SAL   6  2  29  30
M  SBL   6  2  27  33
M  SMT   6 C(O)
M  SBV   6  27   -0.8499    0.0000
M  SBV   6  33    1.1100    0.0000
M  SAL   7 15  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
M  SAL   7  3  46  47  48
M  SBL   7  1  33
M  SMT   7 OCH(CO2H)CH(CO2-)OC(O)Ph
M  SBV   7  33   -1.1100    0.0000
M  END
>  <NSC>
116693

>  <STRCTYPE>
K

>  <STRC>

$$$$$
117915
  Kekule  10110113562D

 23 25  0  0  0  0             15 V2000
   -0.4799    1.3004    0.0000 N   0  0  0  0  0  0
   -0.4799    1.5914    0.0000 H   0  0  0  0  0  0
    0.8009    1.3104    0.0000 O   0  0  0  0  0  0
    0.8429    0.2034    0.0000 N   0  0  0  0  0  0
   -1.7480    1.2974    0.0000 C   0  0  0  0  0  0
   -2.3799    0.9334    0.0000 C   0  0  0  0  0  0
   -1.1170    0.9334    0.0000 C   0  0  0  0  0  0
   -1.1170    0.2034    0.0000 C   0  0  0  0  0  0
   -2.3799    0.2034    0.0000 C   0  0  0  0  0  0
    0.1520    0.2034    0.0000 C   0  0  0  0  0  0
    0.1520    0.9364    0.0000 C   0  0  0  0  0  0
   -1.7480   -0.1605    0.0000 C   0  0  0  0  0  0
    2.8450    0.5684    0.0000 C   0  0  0  0  0  0
    2.2140    0.2034    0.0000 C   0  0  0  0  0  0
    3.4769    0.2034    0.0000 C   0  0  0  0  0  0
    3.4769   -0.5255    0.0000 C   0  0  0  0  0  0
    2.2140   -0.5255    0.0000 C   0  0  0  0  0  0
    2.8450   -0.8905    0.0000 C   0  0  0  0  0  0
   -3.3380   -0.3495    0.0000 C   0  0  0  0  0  0
    1.2129    0.2034    0.0000 N   0  0  0  0  0  0
    1.5720   -0.8955    0.0000 N   0  0  0  0  0  0
    0.9400   -0.5300    0.0000 O   0  0  0  0  0  0
    1.5714   -1.6254    0.0000 O   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  19
M  SBL   1  1  14
M  SMT   1 Me
M  SBV   1  14    0.9580    0.5529
M  SAL   2  1  20
M  SBL   2  2   6  19
M  SMT   2 NH
M  SBV   2   6   -0.3700    0.0000
M  SBV   2  19    1.0010    0.0000
M  SAL   3  3  21  22  23
M  SBL   3  1  23
M  SMT   3 O2N
M  SBV   3  23    0.6420    0.3700
M  END
>  <NSC>
117915

>  <STRCTYPE>
K

>  <STRC>

$$$$$
118732
  Kekule  10110113562D

 24 26  0  0  0  0             19 V2000
   -0.9960    1.1369    0.0000 N   0  0  0  0  0  0
   -0.9960    1.4289    0.0000 H   0  0  0  0  0  0
    0.2710    1.1189    0.0000 O   0  0  0  0  0  0
    0.3130    0.0459    0.0000 N   0  0  0  0  0  0
   -2.2469    1.1549    0.0000 C   0  0  0  0  0  0
   -2.8869    0.7849    0.0000 C   0  0  0  0  0  0
   -1.6069    0.7849    0.0000 C   0  0  0  0  0  0
   -1.6069    0.0459    0.0000 C   0  0  0  0  0  0
   -2.8869    0.0459    0.0000 C   0  0  0  0  0  0
   -0.3469    0.0459    0.0000 C   0  0  0  0  0  0
   -0.3469    0.7619    0.0000 C   0  0  0  0  0  0
   -2.2469   -0.3230    0.0000 C   0  0  0  0  0  0
    2.3050    0.4159    0.0000 C   0  0  0  0  0  0
    1.6649    0.0459    0.0000 C   0  0  0  0  0  0
    2.9449    0.0459    0.0000 C   0  0  0  0  0  0
    2.9449   -0.6930    0.0000 C   0  0  0  0  0  0
    1.6649   -0.6930    0.0000 C   0  0  0  0  0  0
    2.3050   -1.0620    0.0000 C   0  0  0  0  0  0
   -2.2469    1.7849    0.0000 C   0  0  0  0  0  0
   -2.2469   -1.0660    0.0000 C   0  0  0  0  0  0
    0.6829    0.0459    0.0000 N   0  0  0  0  0  0
    1.0160   -1.0670    0.0000 N   0  0  0  0  0  0
    0.3754   -0.6964    0.0000 O   0  0  0  0  0  0
    1.0153   -1.8069    0.0000 O   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  19
M  SBL   1  1   9
M  SMT   1 Me
M  SBV   1   9    0.0000   -0.6299
M  SAL   2  1  20
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16    0.0000    0.7430
M  SAL   3  1  21
M  SBL   3  2   6  20
M  SMT   3 NH
M  SBV   3   6   -0.3699    0.0000
M  SBV   3  20    0.9820    0.0000
M  SAL   4  3  22  23  24
M  SBL   4  1  24
M  SMT   4 O2N
M  SBV   4  24    0.6489    0.3739
M  END
>  <NSC>
118732

>  <STRCTYPE>
K

>  <STRC>

$$$$$
118735
  Kekule  10110113562D

 24 26  0  0  0  0             15 V2000
   -2.2469   -1.0660    0.0000 Cl  0  0  0  0  0  0
   -0.9960    1.1369    0.0000 N   0  0  0  0  0  0
   -0.9960    1.4289    0.0000 H   0  0  0  0  0  0
    0.2710    1.1189    0.0000 O   0  0  0  0  0  0
    0.3130    0.0459    0.0000 N   0  0  0  0  0  0
   -2.2469    1.1549    0.0000 C   0  0  0  0  0  0
   -2.8869    0.7849    0.0000 C   0  0  0  0  0  0
   -1.6069    0.7849    0.0000 C   0  0  0  0  0  0
   -1.6069    0.0459    0.0000 C   0  0  0  0  0  0
   -2.8869    0.0459    0.0000 C   0  0  0  0  0  0
   -0.3469    0.0459    0.0000 C   0  0  0  0  0  0
   -0.3469    0.7619    0.0000 C   0  0  0  0  0  0
   -2.2469   -0.3230    0.0000 C   0  0  0  0  0  0
    2.3050    0.4159    0.0000 C   0  0  0  0  0  0
    1.6649    0.0459    0.0000 C   0  0  0  0  0  0
    2.9449    0.0459    0.0000 C   0  0  0  0  0  0
    2.9449   -0.6930    0.0000 C   0  0  0  0  0  0
    1.6649   -0.6930    0.0000 C   0  0  0  0  0  0
    2.3050   -1.0620    0.0000 C   0  0  0  0  0  0
   -2.2469    1.7849    0.0000 C   0  0  0  0  0  0
    0.6829    0.0459    0.0000 N   0  0  0  0  0  0
    1.0160   -1.0670    0.0000 N   0  0  0  0  0  0
    0.3754   -0.6964    0.0000 O   0  0  0  0  0  0
    1.0153   -1.8069    0.0000 O   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  20
M  SBL   1  1  10
M  SMT   1 Me
M  SBV   1  10    0.0000   -0.6299
M  SAL   2  1  21
M  SBL   2  2   7  20
M  SMT   2 NH
M  SBV   2   7   -0.3699    0.0000
M  SBV   2  20    0.9820    0.0000
M  SAL   3  3  22  23  24
M  SBL   3  1  24
M  SMT   3 O2N
M  SBV   3  24    0.6489    0.3739
M  END
>  <NSC>
118735

>  <STRCTYPE>
K

>  <STRC>

$$$$$
118742
  Kekule  10110113562D

 15 14  0  0  0  0             16 V2000
   -0.5557    0.7199    0.0000 N   0  0  0  0  0  0
    0.0772    1.8159    0.0000 N   0  0  0  0  0  0
    0.7092    0.7199    0.0000 N   0  0  0  0  0  0
    0.7092    1.4499    0.0000 C   0  0  0  0  0  0
   -0.5557    1.4499    0.0000 C   0  0  0  0  0  0
    0.0772    0.3549    0.0000 C   0  0  0  0  0  0
   -1.1927    1.8179    0.0000 N   0  0  0  0  0  0
   -1.8250    1.4531    0.0000 C   0  0  0  0  0  0
   -1.1925    2.5479    0.0000 C   0  0  0  0  0  0
   -1.4757   -1.8399    0.0000 Cl  0  0  0  0  0  0
    0.0772   -0.3610    0.0000 N   0  0  0  0  0  0
    0.7094   -0.7259    0.0000 C   0  0  0  0  0  0
   -0.5549   -0.7259    0.0000 C   0  0  0  0  0  0
    1.3232    1.8049    0.0000 N   0  0  0  0  0  0
    1.9557    1.4403    0.0000 C   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3   7   8   9
M  SBL   1  1   8
M  SMT   1 Me2N
M  SBV   1   8    0.6369   -0.3680
M  SAL   2  1  10
M  SMT   2 HCl
M  SAL   3  3  11  12  13
M  SBL   3  1   9
M  SMT   3 NMe2
M  SBV   3   9    0.0000    0.7160
M  SAL   4  2  14  15
M  SBL   4  1   7
M  SMT   4 NHMe
M  SBV   4   7   -0.6139   -0.3549
M  END
>  <NSC>
118742

>  <STRCTYPE>
K

>  <STRC>

$$$$$
118976
  Kekule  10110113562D

 10 10  0  0  0  0             11 V2000
   -0.9104    0.7315    0.0000 C   0  0  0  0  0  0
   -0.2724    0.3635    0.0000 C   0  0  0  0  0  0
   -1.5484    0.3635    0.0000 C   0  0  0  0  0  0
   -0.2724   -0.3724    0.0000 C   0  0  0  0  0  0
   -1.5484   -0.3724    0.0000 C   0  0  0  0  0  0
   -0.9104   -0.7415    0.0000 C   0  0  0  0  0  0
    0.3605    0.7295    0.0000 C   0  0  0  0  0  0
    0.7305    0.7295    0.0000 N   0  0  0  0  0  0
    1.1004    1.3703    0.0000 C   0  0  0  0  0  0
    1.8404    1.3703    0.0000 S   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   7
M  SBL   1  2   4   8
M  SMT   1 CH2
M  SBV   1   4   -0.6329   -0.3660
M  SBV   1   8    0.3700    0.0000
M  SAL   2  3   8   9  10
M  SBL   2  1   8
M  SMT   2 NCS
M  SBV   2   8   -0.3700    0.0000
M  END
>  <NSC>
118976

>  <STRCTYPE>
K

>  <STRC>

$$$$$
119686
  Kekule  10110113562D

 19 22  0  0  0  0             10 V2000
   -2.5829   -0.3249    0.0000 N   0  0  0  0  0  0
    0.5889    0.7790    0.0000 S   0  0  0  0  0  0
   -0.6710    0.7790    0.0000 C   0  0  0  0  0  0
   -0.0350    0.4119    0.0000 C   0  0  0  0  0  0
   -1.3070    0.4119    0.0000 C   0  0  0  0  0  0
   -1.9469    0.7769    0.0000 C   0  0  0  0  0  0
   -2.5829    0.4090    0.0000 C   0  0  0  0  0  0
   -0.0350   -0.3310    0.0000 C   0  0  0  0  0  0
   -1.3070   -0.3220    0.0000 C   0  0  0  0  0  0
   -0.6710   -0.6899    0.0000 C   0  0  0  0  0  0
    1.2289   -0.3310    0.0000 C   0  0  0  0  0  0
    1.8650    0.7710    0.0000 C   0  0  0  0  0  0
    1.2289    0.4040    0.0000 C   0  0  0  0  0  0
    2.5009    0.4040    0.0000 C   0  0  0  0  0  0
    2.5009   -0.3310    0.0000 C   0  0  0  0  0  0
    1.8650   -0.6979    0.0000 C   0  0  0  0  0  0
   -1.9469   -0.6920    0.0000 C   0  0  0  0  0  0
   -0.6710    1.4090    0.0000 C   0  0  0  0  0  0
   -0.6710   -1.4409    0.0000 C   0  0  0  0  0  0
  1 17  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  18
M  SBL   1  1   7
M  SMT   1 Me
M  SBV   1   7    0.0000   -0.6299
M  SAL   2  1  19
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16    0.0000    0.7510
M  END
>  <NSC>
119686

>  <STRCTYPE>
K

>  <STRC>

$$$$$
123115
  Kekule  10110113572D

 29 32  0  0  0  0             38 V2000
   -1.3339    1.6085    0.0000 O   0  0  0  0  0  0
   -1.3339   -1.3414    0.0000 O   0  0  0  0  0  0
   -0.0639   -0.5814    0.0000 N   0  0  0  0  0  0
    1.8439   -1.6785    0.0000 H   0  0  0  0  0  0
    1.9150   -0.3964    0.0000 H   0  0  0  0  0  0
   -1.3339    0.8985    0.0000 C   0  0  0  0  0  0
   -0.6979    0.5314    0.0000 C   0  0  0  0  0  0
   -1.9699    0.5314    0.0000 C   0  0  0  0  0  0
   -0.6979   -0.2035    0.0000 C   0  0  0  0  0  0
    0.5960    0.5314    0.0000 C   0  0  0  0  0  0
    0.5960   -0.2114    0.0000 C   0  0  0  0  0  0
   -1.9699   -0.2035    0.0000 C   0  0  0  0  0  0
   -1.3339   -0.5704    0.0000 C   0  0  0  0  0  0
    1.2260   -0.5814    0.0000 C   0  0  0  0  0  0
    1.2260   -1.3214    0.0000 C   0  0  0  0  0  0
   -0.0639   -1.3214    0.0000 C   0  0  0  0  0  0
   -3.0559    0.9154    0.0000 C   0  0  0  0  0  0
   -3.4259    1.5563    0.0000 C   0  0  0  0  0  0
   -4.1659    1.5563    0.0000 C   0  0  0  0  0  0
   -2.8749   -0.7254    0.0000 C   0  0  0  0  0  0
   -2.6359    0.9154    0.0000 N   0  0  0  0  0  0
    1.2139    0.8874    0.0000 C   0  0  0  0  0  0
    1.8544    0.5168    0.0000 O   0  0  0  0  0  0
    1.2060    0.1404    0.0000 O   0  0  0  0  0  0
    0.8358   -0.5002    0.0000 C   0  0  0  0  0  0
    1.8359   -0.9514    0.0000 N   0  0  0  0  0  0
    2.3439    0.8874    0.0000 C   0  0  0  0  0  0
    3.0258    0.5999    0.0000 O   0  0  0  0  0  0
    3.4039    0.8874    0.0000 N   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
 15  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  3  17  18  19
M  SBL   1  1  26
M  SMT   1 Pr
M  SBV   1  26    0.4199    0.0000
M  SAL   2  1  20
M  SBL   2  1  20
M  SMT   2 Me
M  SBV   2  20    0.9049    0.5219
M  SAL   3  1  21
M  SBL   3  2  13  26
M  SMT   3 NH
M  SBV   3  13    0.6659   -0.3840
M  SBV   3  26   -0.4199    0.0000
M  SAL   4  2  22  23
M  SBL   4  2  16  29
M  SMT   4 CH2O
M  SBV   4  16   -0.6179   -0.3560
M  SBV   4  29    0.4895    0.3706
M  SAL   5  2  24  25
M  SBL   5  1  18
M  SMT   5 OMe
M  SBV   5  18   -0.6100   -0.3519
M  SAL   6  1  26
M  SBL   6  2  22  24
M  SMT   6 NH
M  SBV   6  22   -0.6100    0.3700
M  SBV   6  24   -0.6100   -0.3700
M  SAL   7  2  27  28
M  SBL   7  2  29  32
M  SMT   7 C(O)
M  SBV   7  29   -0.4895   -0.3706
M  SBV   7  32    1.0599    0.0000
M  SAL   8  1  29
M  SBL   8  1  32
M  SMT   8 NH2
M  SBV   8  32   -1.0599    0.0000
M  END
>  <NSC>
123115

>  <STRCTYPE>
K

>  <STRC>

$$$$$
125176
  Kekule  10110113572D

104111  0  0  0  0             58 V2000
   -7.6215    0.7304    0.0000 H   0  0  0  0  0  0
   -7.6215    0.4104    0.0000 N   0  0  0  0  0  0
   -6.8884    0.6725    0.0000 O   0  0  0  0  0  0
   -4.9444   -1.8535    0.0000 O   0  0  0  0  0  0
   -3.9015    0.3604    0.0000 O   0  0  0  0  0  0
   -3.8715   -1.8605    0.0000 O   0  0  0  0  0  0
   -3.2115   -0.7795    0.0000 N   0  0  0  0  0  0
   -3.0654    0.6904    0.0000 O   0  0  0  0  0  0
   -2.0015   -0.0095    0.0000 N   0  0  0  0  0  0
   -1.3465   -1.1274    0.0000 O   0  0  0  0  0  0
    0.4205   -0.8545    0.0000 O   0  0  0  0  0  0
    2.3334    0.2504    0.0000 N   0  0  0  0  0  0
    2.9934    1.2814    0.0000 O   0  0  0  0  0  0
    2.9934   -1.5705    0.0000 O   0  0  0  0  0  0
    3.5934   -0.4895    0.0000 N   0  0  0  0  0  0
    3.5934   -0.8595    0.0000 H   0  0  0  0  0  0
    4.2334    0.6204    0.0000 N   0  0  0  0  0  0
    4.8934    0.9114    0.0000 O   0  0  0  0  0  0
    4.8934   -2.5694    0.0000 O   0  0  0  0  0  0
    5.4934   -0.8595    0.0000 O   0  0  0  0  0  0
    6.1334    0.2504    0.0000 N   0  0  0  0  0  0
    7.0934    2.0694    0.0000 O   0  0  0  0  0  0
    7.3784   -3.4105    0.0000 N   0  0  0  0  0  0
    7.7134   -0.0895    0.0000 N   0  0  0  0  0  0
    7.9684   -1.2945    0.0000 O   0  0  0  0  0  0
    8.0034   -0.0895    0.0000 H   0  0  0  0  0  0
    3.5934    3.7904    0.0000 C   0  0  0  0  0  0
    2.9584    3.4234    0.0000 C   0  0  0  0  0  0
    4.2284    3.4234    0.0000 C   0  0  0  0  0  0
    4.2284    2.6904    0.0000 C   0  0  0  0  0  0
    2.9584    2.6904    0.0000 C   0  0  0  0  0  0
    3.5934    2.3244    0.0000 C   0  0  0  0  0  0
   -4.5015   -0.0095    0.0000 C   0  0  0  0  0  0
   -5.1414    0.3604    0.0000 C   0  0  0  0  0  0
   -5.8015   -0.0095    0.0000 C   0  0  0  0  0  0
   -6.4314    0.3604    0.0000 C   0  0  0  0  0  0
   -7.0715   -0.0095    0.0000 C   0  0  0  0  0  0
    6.7134    0.6504    0.0000 C   0  0  0  0  0  0
    7.3734    0.5404    0.0000 C   0  0  0  0  0  0
    6.1334    1.7304    0.0000 C   0  0  0  0  0  0
    5.4934    1.3604    0.0000 C   0  0  0  0  0  0
    6.7634    1.3304    0.0000 C   0  0  0  0  0  0
    5.4934    0.6204    0.0000 C   0  0  0  0  0  0
    4.8934    0.2304    0.0000 C   0  0  0  0  0  0
    3.5934    0.2304    0.0000 C   0  0  0  0  0  0
    2.9934    0.6204    0.0000 C   0  0  0  0  0  0
   -1.3615    1.1004    0.0000 C   0  0  0  0  0  0
   -1.3615    0.3604    0.0000 C   0  0  0  0  0  0
   -2.6015    1.1004    0.0000 C   0  0  0  0  0  0
   -2.6015    0.3604    0.0000 C   0  0  0  0  0  0
   -3.2615   -0.0395    0.0000 C   0  0  0  0  0  0
    1.6984    0.6175    0.0000 C   0  0  0  0  0  0
    1.0634    0.2504    0.0000 C   0  0  0  0  0  0
    1.0634   -0.4824    0.0000 C   0  0  0  0  0  0
    1.6984   -0.8495    0.0000 C   0  0  0  0  0  0
    2.3334   -0.4824    0.0000 C   0  0  0  0  0  0
    2.9934   -0.8795    0.0000 C   0  0  0  0  0  0
   -8.2814    0.3004    0.0000 C   0  0  0  0  0  0
   -8.6514   -0.3295    0.0000 C   0  0  0  0  0  0
   -8.3614   -1.0095    0.0000 C   0  0  0  0  0  0
   -7.6515   -1.1995    0.0000 C   0  0  0  0  0  0
   -4.5315   -0.7495    0.0000 C   0  0  0  0  0  0
   -3.8715   -1.1195    0.0000 C   0  0  0  0  0  0
   -5.1414   -1.1195    0.0000 C   0  0  0  0  0  0
   -5.8015   -0.7495    0.0000 C   0  0  0  0  0  0
   -6.4114   -1.1195    0.0000 C   0  0  0  0  0  0
   -7.0715   -0.7495    0.0000 C   0  0  0  0  0  0
   -2.0015   -0.7495    0.0000 C   0  0  0  0  0  0
   -2.6015   -1.1195    0.0000 C   0  0  0  0  0  0
   -2.6015   -1.8605    0.0000 C   0  0  0  0  0  0
    7.4234   -0.7495    0.0000 C   0  0  0  0  0  0
    6.7434   -0.9595    0.0000 C   0  0  0  0  0  0
    6.1984   -0.4145    0.0000 C   0  0  0  0  0  0
    4.8934   -0.4895    0.0000 C   0  0  0  0  0  0
    4.2334   -0.8795    0.0000 C   0  0  0  0  0  0
    6.7434   -3.0435    0.0000 C   0  0  0  0  0  0
    6.1084   -3.4105    0.0000 C   0  0  0  0  0  0
    6.1084   -4.1435    0.0000 C   0  0  0  0  0  0
    6.7434   -4.5104    0.0000 C   0  0  0  0  0  0
    7.3784   -4.1435    0.0000 C   0  0  0  0  0  0
   -7.4514   -1.9455    0.0000 C   0  0  0  0  0  0
   -6.4114   -1.8295    0.0000 O   0  0  0  0  0  0
   -5.1414    1.0204    0.0000 C   0  0  0  0  0  0
   -3.8615    1.9674    0.0000 C   0  0  0  0  0  0
   -3.1378    2.1221    0.0000 C   0  0  0  0  0  0
   -4.3572    2.5168    0.0000 C   0  0  0  0  0  0
    3.5934    1.6004    0.0000 C   0  0  0  0  0  0
    3.5934    4.4404    0.0000 N   0  0  0  0  0  0
    4.2343    4.8104    0.0000 C   0  0  0  0  0  0
    2.9526    4.8105    0.0000 C   0  0  0  0  0  0
    4.2334   -1.5695    0.0000 C   0  0  0  0  0  0
    4.8743   -1.9395    0.0000 C   0  0  0  0  0  0
    4.8743   -2.6795    0.0000 C   0  0  0  0  0  0
    4.2334   -3.0494    0.0000 C   0  0  0  0  0  0
    3.5926   -2.6795    0.0000 C   0  0  0  0  0  0
    3.5926   -1.9395    0.0000 C   0  0  0  0  0  0
    4.9765    1.9074    0.0000 C   0  0  0  0  0  0
    5.4305   -3.0195    0.0000 O   0  0  0  0  0  0
    6.0034   -1.1435    0.0000 C   0  0  0  0  0  0
    6.7434   -1.6505    0.0000 N   0  0  0  0  0  0
    6.7434   -2.3305    0.0000 C   0  0  0  0  0  0
    7.3843   -1.9605    0.0000 O   0  0  0  0  0  0
    7.7315    1.1604    0.0000 C   0  0  0  0  0  0
    8.4715    1.1604    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 37  1  0  0  0  0
  2 58  1  0  0  0  0
  3 37  2  0  0  0  0
  4 64  2  0  0  0  0
  5 33  1  0  0  0  0
  5 51  1  0  0  0  0
  6 63  1  0  0  0  0
  6 70  1  0  0  0  0
  7 63  2  0  0  0  0
  7 69  1  0  0  0  0
  8 51  2  0  0  0  0
  9 48  1  0  0  0  0
  9 50  1  0  0  0  0
  9 68  1  0  0  0  0
 10 68  2  0  0  0  0
 11 54  2  0  0  0  0
 12 46  1  0  0  0  0
 12 52  1  0  0  0  0
 12 56  1  0  0  0  0
 13 46  2  0  0  0  0
 14 57  2  0  0  0  0
 15 57  1  0  0  0  0
 15 75  1  0  0  0  0
 15 16  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 97  1  0  0  0  0
 18 44  2  0  0  0  0
 19 74  2  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 38  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 38  2  0  0  0  0
 23 76  2  0  0  0  0
 23 80  1  0  0  0  0
 24 39  1  0  0  0  0
 24 71  1  0  0  0  0
 24 26  1  0  0  0  0
 25 71  2  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
 27 88  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39103  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 87  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 67  2  0  0  0  0
 61 81  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 82  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72100  1  0  0  0  0
 73 99  1  0  0  0  0
 74 75  1  0  0  0  0
 75 91  1  0  0  0  0
 76 77  1  0  0  0  0
 76101  1  0  0  0  0
 77 78  2  0  0  0  0
 77 98  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 91 92  2  0  0  0  0
 91 96  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
103104  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  5   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP
M  SAL   1  1  81
M  SBL   1  1  78
M  SMT   1 Me
M  SBV   1  78   -0.1999    0.7460
M  SAL   2  1  82
M  SBL   2  1  84
M  SMT   2 HO
M  SBV   2  84    0.0000    0.7099
M  SAL   3  1  83
M  SBL   3  1  54
M  SMT   3 Me
M  SBV   3  54    0.0000   -0.6599
M  SAL   4  3  84  85  86
M  SBL   4  1  52
M  SMT   4 i~Pr
M  SBV   4  52   -0.6399   -1.9769
M  SAL   5  1  87
M  SBL   5  2  50  64
M  SMT   5 CH2
M  SBV   5  50    0.0000    0.7239
M  SBV   5  64    0.0000   -1.3700
M  SAL   6  3  88  89  90
M  SBL   6  1  45
M  SMT   6 NMe2
M  SBV   6  45    0.0000   -0.6499
M  SAL   7  6  91  92  93  94  95  96
M  SBL   7  1  92
M  SMT   7 Ph
M  SBV   7  92    0.0000    0.6899
M  SAL   8  1  97
M  SBL   8  1  28
M  SMT   8 Me
M  SBV   8  28   -0.7430   -1.2869
M  SAL   9  1  98
M  SBL   9  1  96
M  SMT   9 HO
M  SBV   9  96    0.6779   -0.3910
M  SAL  10  1  99
M  SBL  10  1  90
M  SMT  10 Me
M  SBV  10  90    0.1949    0.7290
M  SAL  11  1 100
M  SBL  11  2  89 109
M  SMT  11 NH
M  SBV  11  89    0.0000    0.6910
M  SBV  11 109    0.0000   -0.6800
M  SAL  12  2 101 102
M  SBL  12  2  94 109
M  SMT  12 CO
M  SBV  12  94    0.0000   -0.7129
M  SBV  12 109    0.0000    0.6800
M  SAL  13  2 103 104
M  SBL  13  1  58
M  SMT  13 Et
M  SBV  13  58   -0.3580   -0.6200
M  END
>  <NSC>
125176

>  <STRCTYPE>
K

>  <STRC>

$$$$$
126728
  Kekule  10110113572D

 40 42  0  0  0  0             22 V2000
   -3.2109   -0.9620    0.0000 O   0  0  0  0  0  0
   -2.5549    4.3299    0.0000 H   0  0  0  0  0  0
   -1.3149   -0.9829    0.0000 O   0  0  0  0  0  0
   -1.2120    3.9949    0.0000 O   0  0  0  0  0  0
    0.1310    4.3299    0.0000 H   0  0  0  0  0  0
    1.0099    1.1619    0.0000 O   0  0  0  0  0  0
    1.5640   -2.6310    0.0000 O   0  0  0  0  0  0
    2.5149   -4.3199    0.0000 O   0  0  0  0  0  0
    2.5140    0.0949    0.0000 O   0  0  0  0  0  0
    3.5449    1.8049    0.0000 O   0  0  0  0  0  0
    5.5450   -2.0499    0.0000 R   0  0  0  0  0  0
    6.5249   -0.4199    0.0000 R   0  0  0  0  0  0
   -3.8979    3.9949    0.0000 C   0  0  0  0  0  0
   -2.5549    3.2200    0.0000 C   0  0  0  0  0  0
   -5.2410    3.2200    0.0000 C   0  0  0  0  0  0
   -2.5549    1.6689    0.0000 C   0  0  0  0  0  0
   -5.2410    1.6689    0.0000 C   0  0  0  0  0  0
   -3.8979    0.8939    0.0000 C   0  0  0  0  0  0
   -1.2120    0.8939    0.0000 C   0  0  0  0  0  0
    0.1310    3.2200    0.0000 C   0  0  0  0  0  0
    0.1310    1.6689    0.0000 C   0  0  0  0  0  0
    1.7149    3.2200    0.0000 C   0  0  0  0  0  0
    1.7149    0.8939    0.0000 C   0  0  0  0  0  0
    1.0099    2.1769    0.0000 C   0  0  0  0  0  0
    3.5449    0.6899    0.0000 C   0  0  0  0  0  0
    4.4730    0.1539    0.0000 C   0  0  0  0  0  0
    4.4730   -0.9699    0.0000 C   0  0  0  0  0  0
    3.5159   -1.5220    0.0000 C   0  0  0  0  0  0
    3.5159   -2.6019    0.0000 C   0  0  0  0  0  0
    2.5149   -3.1799    0.0000 C   0  0  0  0  0  0
   -2.5549    0.2570    0.0000 C   0  0  0  0  0  0
   -2.2449   -1.5199    0.0000 C   0  0  0  0  0  0
   -2.2449   -2.6319    0.0000 C   0  0  0  0  0  0
   -1.2949   -3.1799    0.0000 C   0  0  0  0  0  0
   -0.3439   -2.6310    0.0000 C   0  0  0  0  0  0
    0.6100   -3.1820    0.0000 C   0  0  0  0  0  0
   -6.2969    3.9800    0.0000 C   0  0  0  0  0  0
   -3.3569   -3.2740    0.0000 O   0  0  0  0  0  0
   -1.2120   -0.1999    0.0000 C   0  0  0  0  0  0
   -1.2949   -4.3699    0.0000 C   0  0  0  0  0  0
  1 32  2  0  0  0  0
 14  2  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20  5  1  6  0  0  0
 21  6  1  6  0  0  0
  6 24  1  0  0  0  0
  7 30  1  0  0  0  0
  7 36  1  0  0  0  0
  8 30  2  0  0  0  0
 23  9  1  1  0  0  0
  9 25  1  0  0  0  0
 10 25  2  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 31  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 35 36  1  0  0  0  0
A   11
E
A   12
Z
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  37
M  SBL   1  1  20
M  SMT   1 Me
M  SBV   1  20    1.0559   -0.7599
M  SAL   2  1  38
M  SBL   2  1  39
M  SMT   2 HO
M  SBV   2  39    1.1119    0.6420
M  SAL   3  1  39
M  SBL   3  1  27
M  SMT   3 Me
M  SBV   3  27    0.0000    1.0939
M  SAL   4  1  40
M  SBL   4  1  41
M  SMT   4 Me
M  SBV   4  41    0.0000    1.1899
M  END
>  <NSC>
126728

>  <STRCTYPE>
K

>  <STRC>

$$$$$
126771
  Kekule  10110113572D

 18 19  0  0  0  0             20 V2000
   -0.3999    1.7465    0.0000 O   0  0  0  0  0  0
   -0.3999   -1.8155    0.0000 O   0  0  0  0  0  0
   -0.3999    0.8685    0.0000 C   0  0  0  0  0  0
    0.4030    0.4055    0.0000 C   0  0  0  0  0  0
   -1.2029    0.4055    0.0000 C   0  0  0  0  0  0
   -2.0059    0.8685    0.0000 C   0  0  0  0  0  0
   -2.8089    0.4055    0.0000 C   0  0  0  0  0  0
    0.4030   -0.5214    0.0000 C   0  0  0  0  0  0
   -1.2029   -0.5214    0.0000 C   0  0  0  0  0  0
   -2.8089   -0.5214    0.0000 C   0  0  0  0  0  0
   -0.3999   -0.9844    0.0000 C   0  0  0  0  0  0
   -2.0059   -0.9844    0.0000 C   0  0  0  0  0  0
    1.1430    0.8335    0.0000 C   0  0  0  0  0  0
    1.1190   -0.9354    0.0000 O   0  0  0  0  0  0
    1.7530    0.8335    0.0000 C   0  0  0  0  0  0
    2.6530    0.8335    0.0000 C   0  0  0  0  0  0
    3.1129    1.6302    0.0000 Cl  0  0  0  0  0  0
    3.1129    0.0367    0.0000 Cl  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  13
M  SBL   1  2   6  16
M  SMT   1 CH2
M  SBV   1   6   -0.7400   -0.4280
M  SBV   1  16    0.6100    0.0000
M  SAL   2  1  14
M  SBL   2  1  12
M  SMT   2 OH
M  SBV   2  12   -0.7160    0.4139
M  SAL   3  1  15
M  SBL   3  2  16  17
M  SMT   3 CH
M  SBV   3  16   -0.6100    0.0000
M  SBV   3  17    0.8999    0.0000
M  SAL   4  3  16  17  18
M  SBL   4  1  17
M  SMT   4 CCl2
M  SBV   4  17   -0.8999    0.0000
M  END
>  <NSC>
126771

>  <STRCTYPE>
K

>  <STRC>

$$$$$
126849
  Kekule  10110113572D

 17 18  0  0  0  0             19 V2000
   -0.4639   -0.6120    0.0000 O   0  0  0  0  0  0
    0.2789    2.8550    0.0000 O   0  0  0  0  0  0
    0.2789    0.0649    0.0000 N   0  0  0  0  0  0
    1.8409    0.0810    0.0000 O   0  0  0  0  0  0
    0.2789    1.9009    0.0000 C   0  0  0  0  0  0
   -0.5160    1.4419    0.0000 C   0  0  0  0  0  0
    1.0739    1.4419    0.0000 C   0  0  0  0  0  0
    1.0739    0.5239    0.0000 C   0  0  0  0  0  0
   -0.5160    0.5239    0.0000 C   0  0  0  0  0  0
    0.2789   -1.1520    0.0000 C   0  0  0  0  0  0
   -0.0049   -2.0249    0.0000 C   0  0  0  0  0  0
   -0.9230   -2.0249    0.0000 C   0  0  0  0  0  0
   -1.2060   -1.1520    0.0000 C   0  0  0  0  0  0
   -1.8059    0.0399    0.0000 O   0  0  0  0  0  0
   -0.9230   -2.8949    0.0000 O   0  0  0  0  0  0
   -1.2060    0.0399    0.0000 C   0  0  0  0  0  0
   -0.0049   -2.7849    0.0000 O   0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  14
M  SBL   1  1  18
M  SMT   1 HO
M  SBV   1  18    0.5999    0.0000
M  SAL   2  1  15
M  SBL   2  1  16
M  SMT   2 HO
M  SBV   2  16    0.0000    0.8700
M  SAL   3  1  16
M  SBL   3  2  17  18
M  SMT   3 CH2
M  SBV   3  17    0.0000   -1.1920
M  SBV   3  18   -0.5999    0.0000
M  SAL   4  1  17
M  SBL   4  1  14
M  SMT   4 OH
M  SBV   4  14    0.0000    0.7599
M  END
>  <NSC>
126849

>  <STRCTYPE>
K

>  <STRC>

$$$$$
128305
  Kekule  10110113572D

 23 25  0  0  0  0             18 V2000
   -0.6919   -1.3919    0.0000 O   0  0  0  0  0  0
   -0.6919    1.3020    0.0000 O   0  0  0  0  0  0
    1.8150    1.3020    0.0000 C   0  0  0  0  0  0
    2.6080    0.8440    0.0000 C   0  0  0  0  0  0
    1.0220    0.8440    0.0000 C   0  0  0  0  0  0
    2.6080   -0.0719    0.0000 C   0  0  0  0  0  0
    1.0220   -0.0719    0.0000 C   0  0  0  0  0  0
    0.1020    0.8440    0.0000 C   0  0  0  0  0  0
    0.1020   -0.0719    0.0000 C   0  0  0  0  0  0
    1.8150   -0.5299    0.0000 C   0  0  0  0  0  0
   -0.6919   -0.5299    0.0000 C   0  0  0  0  0  0
   -1.4849   -0.0719    0.0000 C   0  0  0  0  0  0
   -2.2779    1.3020    0.0000 C   0  0  0  0  0  0
   -1.4849    0.8440    0.0000 C   0  0  0  0  0  0
   -3.0719    0.8440    0.0000 C   0  0  0  0  0  0
   -3.0719   -0.0719    0.0000 C   0  0  0  0  0  0
   -2.2779   -0.5299    0.0000 C   0  0  0  0  0  0
   -3.9449    1.3480    0.0000 O   0  0  0  0  0  0
   -2.2779   -1.3919    0.0000 O   0  0  0  0  0  0
    3.3970    1.2990    0.0000 O   0  0  0  0  0  0
    4.1849    0.8436    0.0000 C   0  0  0  0  0  0
    3.3650   -0.5089    0.0000 O   0  0  0  0  0  0
    4.1531   -0.0539    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  18
M  SBL   1  1  21
M  SMT   1 HO
M  SBV   1  21    0.8730   -0.5039
M  SAL   2  1  19
M  SBL   2  1  23
M  SMT   2 HO
M  SBV   2  23    0.0000    0.8619
M  SAL   3  2  20  21
M  SBL   3  1   7
M  SMT   3 OMe
M  SBV   3   7   -0.7890   -0.4549
M  SAL   4  2  22  23
M  SBL   4  1  11
M  SMT   4 OMe
M  SBV   4  11   -0.7570    0.4370
M  END
>  <NSC>
128305

>  <STRCTYPE>
K

>  <STRC>

$$$$$
128734
  Kekule  10110113572D

 17 20  0  0  0  0              1 V2000
   -2.8304   -1.0404    0.0000 N   0  0  0  0  0  0
   -0.4874    0.3125    0.0000 N   0  0  0  0  0  0
    0.3704   -1.0404    0.0000 N   0  0  0  0  0  0
    1.1645   -1.5594    0.0000 N   0  0  0  0  0  0
    1.9595   -1.1004    0.0000 N   0  0  0  0  0  0
    1.9845    1.6465    0.0000 C   0  0  0  0  0  0
    2.7795    1.1875    0.0000 C   0  0  0  0  0  0
    1.1895    1.1875    0.0000 C   0  0  0  0  0  0
    2.7795    0.2695    0.0000 C   0  0  0  0  0  0
    1.1645    0.2764    0.0000 C   0  0  0  0  0  0
    1.9595   -0.1824    0.0000 C   0  0  0  0  0  0
    0.3694   -0.1824    0.0000 C   0  0  0  0  0  0
   -2.0355    0.3364    0.0000 C   0  0  0  0  0  0
   -2.8304   -0.1224    0.0000 C   0  0  0  0  0  0
   -1.2405   -0.1224    0.0000 C   0  0  0  0  0  0
   -1.2405   -1.0404    0.0000 C   0  0  0  0  0  0
   -2.0355   -1.4994    0.0000 C   0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <NSC>
128734

>  <STRCTYPE>
K

>  <STRC>

$$$$$
129414
  Kekule  10110113572D

 39 41  0  0  0  0             36 V2000
   -2.8699    1.3320    0.0000 H   0  0  0  0  0  0
   -1.2839    2.2469    0.0000 N   0  0  0  0  0  0
   -0.0029   -1.1329    0.0000 H   0  0  0  0  0  0
    4.9099   -1.1679    0.0000 R   0  0  0  0  0  0
   -2.0829    3.6300    0.0000 C   0  0  0  0  0  0
   -1.2839    3.1689    0.0000 C   0  0  0  0  0  0
   -2.8810    3.1689    0.0000 C   0  0  0  0  0  0
   -3.6799    3.6300    0.0000 C   0  0  0  0  0  0
   -4.4779    3.1689    0.0000 C   0  0  0  0  0  0
   -2.8810    2.2469    0.0000 C   0  0  0  0  0  0
   -4.4779    2.2469    0.0000 C   0  0  0  0  0  0
   -3.6799    1.7860    0.0000 C   0  0  0  0  0  0
   -2.0829    1.7860    0.0000 C   0  0  0  0  0  0
   -2.0829    0.8639    0.0000 C   0  0  0  0  0  0
   -1.2839    0.4030    0.0000 C   0  0  0  0  0  0
   -0.4859    1.7860    0.0000 C   0  0  0  0  0  0
   -0.4859    0.8639    0.0000 C   0  0  0  0  0  0
   -0.4499   -1.9079    0.0000 C   0  0  0  0  0  0
    0.3490   -2.3690    0.0000 C   0  0  0  0  0  0
    1.1470   -1.9079    0.0000 C   0  0  0  0  0  0
    1.9460   -2.3690    0.0000 C   0  0  0  0  0  0
    1.9460   -3.2909    0.0000 C   0  0  0  0  0  0
    0.3490   -3.2909    0.0000 C   0  0  0  0  0  0
    1.1470   -3.7520    0.0000 C   0  0  0  0  0  0
   -0.4499   -3.7520    0.0000 C   0  0  0  0  0  0
   -1.2489   -3.2909    0.0000 C   0  0  0  0  0  0
   -5.3639    3.6800    0.0000 O   0  0  0  0  0  0
   -6.1605    3.2196    0.0000 C   0  0  0  0  0  0
   -5.3389    1.7500    0.0000 O   0  0  0  0  0  0
   -6.1357    2.2100    0.0000 C   0  0  0  0  0  0
   -1.2489   -2.3690    0.0000 N   0  0  0  0  0  0
   -1.2839   -0.4629    0.0000 C   0  0  0  0  0  0
    0.2740    0.4249    0.0000 C   0  0  0  0  0  0
    1.0708    0.8848    0.0000 C   0  0  0  0  0  0
    2.6900   -1.9390    0.0000 O   0  0  0  0  0  0
    3.4869   -2.3986    0.0000 C   0  0  0  0  0  0
    2.6740   -3.7120    0.0000 O   0  0  0  0  0  0
    3.4710   -3.2525    0.0000 C   0  0  0  0  0  0
    5.7599   -1.1679    0.0000 Cl  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 18  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  6  0  0  0
 19 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
A    4
2
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  2  27  28
M  SBL   1  1  12
M  SMT   1 MeO
M  SBV   1  12    0.8860   -0.5110
M  SAL   2  2  29  30
M  SBL   2  1  16
M  SMT   2 MeO
M  SBV   2  16    0.8610    0.4970
M  SAL   3  1  31
M  SBL   3  2  24  36
M  SMT   3 HN
M  SBV   3  24    0.7989    0.4610
M  SBV   3  36    0.0000   -0.9219
M  SAL   4  1  32
M  SBL   4  2  20  25
M  SMT   4 CH2
M  SBV   4  20    0.0000    0.8660
M  SBV   4  25    0.8339   -1.4449
M  SAL   5  2  33  34
M  SBL   5  1  22
M  SMT   5 Et
M  SBV   5  22   -0.7599    0.4389
M  SAL   6  2  35  36
M  SBL   6  1  30
M  SMT   6 OMe
M  SBV   6  30   -0.7439   -0.4299
M  SAL   7  2  37  38
M  SBL   7  1  32
M  SMT   7 OMe
M  SBV   7  32   -0.7279    0.4210
M  SAL   8  1  39
M  SMT   8 HCl
M  END
>  <NSC>
129414

>  <STRCTYPE>
K

>  <STRC>

$$$$$
129943
  Kekule  10110113572D

 19 20  0  0  0  0             22 V2000
   -3.0825    1.3650    0.0000 O   0  0  0  0  0  0
   -1.4795   -1.3899    0.0000 O   0  0  0  0  0  0
   -0.6815    0.8999    0.0000 N   0  0  0  0  0  0
    1.9084    0.8999    0.0000 N   0  0  0  0  0  0
    2.7064   -1.3899    0.0000 O   0  0  0  0  0  0
    4.2514    1.3319    0.0000 O   0  0  0  0  0  0
    2.7064    1.3600    0.0000 C   0  0  0  0  0  0
    3.5034    0.8999    0.0000 C   0  0  0  0  0  0
   -1.4795    1.3600    0.0000 C   0  0  0  0  0  0
   -2.2765    0.8999    0.0000 C   0  0  0  0  0  0
    1.9084   -0.0210    0.0000 C   0  0  0  0  0  0
    2.7064   -0.4810    0.0000 C   0  0  0  0  0  0
   -0.6815   -0.0210    0.0000 C   0  0  0  0  0  0
   -1.4795   -0.4810    0.0000 C   0  0  0  0  0  0
   -2.2765   -0.0210    0.0000 N   0  0  0  0  0  0
    0.1884    0.8999    0.0000 C   0  0  0  0  0  0
    0.7984    0.8999    0.0000 C   0  0  0  0  0  0
    0.3385    1.6967    0.0000 C   0  0  0  0  0  0
    3.5034   -0.0210    0.0000 N   0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  2  14  18
M  SMT   1 HN
M  SBV   1  14    0.0000    0.9210
M  SBV   1  18    0.7970   -0.4599
M  SAL   2  1  16
M  SBL   2  2   5  19
M  SMT   2 CH2
M  SBV   2   5   -0.8700    0.0000
M  SBV   2  19    0.6100    0.0000
M  SAL   3  2  17  18
M  SBL   3  2   8  19
M  SMT   3 CHMe
M  SBV   3   8    1.1100    0.0000
M  SBV   3  19   -0.6100    0.0000
M  SAL   4  1  19
M  SBL   4  2  12  16
M  SMT   4 NH
M  SBV   4  12    0.0000    0.9210
M  SBV   4  16   -0.7970   -0.4599
M  END
>  <NSC>
129943

>  <STRCTYPE>
K

>  <STRC>

$$$$$
132493
  Kekule  10110113572D

 16 17  0  0  0  0             14 V2000
   -0.4730    1.7599    0.0000 O   0  0  0  0  0  0
   -0.4730   -1.7999    0.0000 O   0  0  0  0  0  0
    1.1269    0.8819    0.0000 N   0  0  0  0  0  0
   -0.4730    0.8819    0.0000 C   0  0  0  0  0  0
    0.3269    0.4199    0.0000 C   0  0  0  0  0  0
   -1.2720    0.4199    0.0000 C   0  0  0  0  0  0
    0.3269   -0.5030    0.0000 C   0  0  0  0  0  0
   -1.2720   -0.5030    0.0000 C   0  0  0  0  0  0
    1.1269   -0.9649    0.0000 C   0  0  0  0  0  0
    1.9259    0.4199    0.0000 C   0  0  0  0  0  0
    1.9259   -0.5030    0.0000 C   0  0  0  0  0  0
   -0.4730   -0.9649    0.0000 C   0  0  0  0  0  0
   -2.1790    0.9430    0.0000 N   0  0  0  0  0  0
   -2.1680   -1.0210    0.0000 O   0  0  0  0  0  0
   -2.9650   -0.5614    0.0000 C   0  0  0  0  0  0
    2.6930    0.8630    0.0000 C   0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 12  2  0  0  0  0
  3 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  13
M  SBL   1  1   9
M  SMT   1 H2N
M  SBV   1   9    0.9069   -0.5230
M  SAL   2  2  14  15
M  SBL   2  1  13
M  SMT   2 MeO
M  SBV   2  13    0.8960    0.5179
M  SAL   3  1  16
M  SBL   3  1  16
M  SMT   3 Me
M  SBV   3  16   -0.7670   -0.4430
M  END
>  <NSC>
132493

>  <STRCTYPE>
K

>  <STRC>

$$$$$
132791
  Kekule  10110113572D

 39 43  0  0  0  0             49 V2000
   -5.1489    0.2785    0.0000 O   0  0  0  0  0  0
   -2.7439   -2.0305    0.0000 H   0  0  0  0  0  0
   -1.9489   -0.6404    0.0000 H   0  0  0  0  0  0
   -1.1889   -2.0305    0.0000 H   0  0  0  0  0  0
   -1.1329    1.1875    0.0000 O   0  0  0  0  0  0
   -0.3929   -0.6404    0.0000 H   0  0  0  0  0  0
   -0.3929   -1.6105    0.0000 O   0  0  0  0  0  0
    1.1079    0.1745    0.0000 O   0  0  0  0  0  0
    1.1770   -1.5974    0.0000 O   0  0  0  0  0  0
    3.3010   -0.2834    0.0000 C   0  0  0  0  0  0
   -1.1529    1.6475    0.0000 C   0  0  0  0  0  0
   -0.3570    1.1875    0.0000 C   0  0  0  0  0  0
   -1.9489    1.1875    0.0000 C   0  0  0  0  0  0
   -0.3929    0.2274    0.0000 C   0  0  0  0  0  0
   -1.9489    0.2685    0.0000 C   0  0  0  0  0  0
    0.4029   -0.2325    0.0000 C   0  0  0  0  0  0
   -1.1889   -0.2325    0.0000 C   0  0  0  0  0  0
   -1.6879    0.6324    0.0000 C   0  0  0  0  0  0
   -2.7439   -0.1904    0.0000 C   0  0  0  0  0  0
   -3.5399    0.2685    0.0000 C   0  0  0  0  0  0
   -4.3359   -0.1904    0.0000 C   0  0  0  0  0  0
    0.4029   -1.1514    0.0000 C   0  0  0  0  0  0
   -1.1889   -1.1514    0.0000 C   0  0  0  0  0  0
   -2.7439   -1.1094    0.0000 C   0  0  0  0  0  0
   -4.3359   -1.1094    0.0000 C   0  0  0  0  0  0
   -1.9489   -1.5685    0.0000 C   0  0  0  0  0  0
   -3.5399   -1.5685    0.0000 C   0  0  0  0  0  0
   -3.5399    1.2095    0.0000 O   0  0  0  0  0  0
   -3.5399   -2.4805    0.0000 C   0  0  0  0  0  0
   -2.8299    1.6965    0.0000 O   0  0  0  0  0  0
   -2.7439    0.7295    0.0000 C   0  0  0  0  0  0
   -1.1529    2.5794    0.0000 O   0  0  0  0  0  0
    0.3990    1.6245    0.0000 C   0  0  0  0  0  0
    1.5890    0.1745    0.0000 C   0  0  0  0  0  0
    2.0489    0.9712    0.0000 O   0  0  0  0  0  0
    2.7890   -1.1705    0.0000 O   0  0  0  0  0  0
    3.7609   -1.0804    0.0000 C   0  0  0  0  0  0
    4.0699    0.1595    0.0000 C   0  0  0  0  0  0
    5.1500    0.1595    0.0000 C   0  0  0  0  0  0
  1 21  2  0  0  0  0
 24  2  1  6  0  0  0
 15  3  1  6  0  0  0
 23  4  1  1  0  0  0
 13  5  1  1  0  0  0
  5 18  1  0  0  0  0
 14  6  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
 16  8  1  1  0  0  0
  8 34  1  0  0  0  0
  9 22  2  0  0  0  0
 10 34  1  0  0  0  0
 10 36  1  6  0  0  0
 10 37  1  1  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  6  0  0  0
 12 14  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 30  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  1  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  1  0  0  0
 20 21  1  0  0  0  0
 20 28  1  1  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  28
M  SBL   1  1  35
M  SMT   1 HO
M  SBV   1  35    0.0000   -0.9410
M  SAL   2  1  29
M  SBL   2  1  41
M  SMT   2 Me
M  SBV   2  41    0.0000    0.9120
M  SAL   3  1  30
M  SBL   3  1  23
M  SMT   3 HO
M  SBV   3  23    0.8810   -0.5090
M  SAL   4  1  31
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4  33    0.0000   -0.9199
M  SAL   5  1  32
M  SBL   5  1  19
M  SMT   5 OH
M  SBV   5  19    0.0000   -0.9319
M  SAL   6  1  33
M  SBL   6  1  21
M  SMT   6 Me
M  SBV   6  21   -0.7560   -0.4370
M  SAL   7  2  34  35
M  SBL   7  2  11  13
M  SMT   7 C(O)
M  SBV   7  11   -0.4810    0.0000
M  SBV   7  13    1.7120   -0.4579
M  SAL   8  1  36
M  SBL   8  1  14
M  SMT   8 HO
M  SBV   8  14    0.5120    0.8870
M  SAL   9  1  37
M  SBL   9  1  15
M  SMT   9 Me
M  SBV   9  15   -0.4599    0.7970
M  SAL  10  1  38
M  SBL  10  2  16  43
M  SMT  10 CH2
M  SBV  10  16   -0.7689   -0.4429
M  SBV  10  43    1.0799    0.0000
M  SAL  11  1  39
M  SBL  11  1  43
M  SMT  11 Me
M  SBV  11  43   -1.0799    0.0000
M  END
>  <NSC>
132791

>  <STRCTYPE>
K

>  <STRC>

$$$$$
135996
  Kekule  10110113572D

 20 21  0  0  0  0             12 V2000
   -0.2015    1.4549    0.0000 N   0  0  0  0  0  0
    0.7134    0.5649    0.0000 N   0  0  0  0  0  0
    0.9964    2.3259    0.0000 S   0  0  0  0  0  0
    0.2554    2.8639    0.0000 C   0  0  0  0  0  0
   -0.4845    2.3259    0.0000 C   0  0  0  0  0  0
    0.7134    1.4549    0.0000 C   0  0  0  0  0  0
    0.7134   -0.2849    0.0000 C   0  0  0  0  0  0
    1.5064   -0.7429    0.0000 C   0  0  0  0  0  0
   -0.0795   -0.7429    0.0000 C   0  0  0  0  0  0
   -0.8695   -0.2470    0.0000 C   0  0  0  0  0  0
   -1.6625   -0.7049    0.0000 C   0  0  0  0  0  0
    1.5064   -1.6579    0.0000 C   0  0  0  0  0  0
   -0.0795   -1.6579    0.0000 C   0  0  0  0  0  0
   -1.6625   -1.6200    0.0000 C   0  0  0  0  0  0
    0.7134   -2.1160    0.0000 C   0  0  0  0  0  0
   -0.8695   -2.0779    0.0000 C   0  0  0  0  0  0
   -0.8665   -3.7649    0.0000 Br  0  0  0  0  0  0
   -0.6645    0.6549    0.0000 C   0  0  0  0  0  0
    0.2554    3.7249    0.0000 O   0  0  0  0  0  0
    1.0435    4.1799    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  17
M  SMT   1 HBr
M  SAL   2  1  18
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3    0.4630    0.7999
M  SAL   3  2  19  20
M  SBL   3  1   9
M  SMT   3 OMe
M  SBV   3   9    0.0000   -0.8610
M  END
>  <NSC>
135996

>  <STRCTYPE>
K

>  <STRC>

$$$$$
136037
  Kekule  10110113572D

 28 31  0  0  0  0             27 V2000
    0.4142    0.5124    0.0000 O   0  0  0  0  0  0
    0.8772    2.2255    0.0000 O   0  0  0  0  0  0
    2.1342    1.9055    0.0000 O   0  0  0  0  0  0
    1.3302    1.4415    0.0000 C   0  0  0  0  0  0
    1.3302    0.5124    0.0000 C   0  0  0  0  0  0
    0.8642    1.2755    0.0000 C   0  0  0  0  0  0
    2.1342    0.0485    0.0000 C   0  0  0  0  0  0
    2.9382    1.4415    0.0000 C   0  0  0  0  0  0
    2.9382    0.5124    0.0000 C   0  0  0  0  0  0
    3.6942    0.0055    0.0000 C   0  0  0  0  0  0
    3.6942   -0.8844    0.0000 C   0  0  0  0  0  0
    2.1342   -0.8844    0.0000 C   0  0  0  0  0  0
    0.5242    0.0485    0.0000 C   0  0  0  0  0  0
    0.5242   -0.8844    0.0000 C   0  0  0  0  0  0
    1.3142   -1.3644    0.0000 C   0  0  0  0  0  0
   -5.1057    0.0355    0.0000 C   0  0  0  0  0  0
   -4.6457    0.8322    0.0000 C   0  0  0  0  0  0
   -3.7257    0.8322    0.0000 C   0  0  0  0  0  0
   -3.2657    0.0355    0.0000 C   0  0  0  0  0  0
   -3.7257   -0.7612    0.0000 C   0  0  0  0  0  0
   -4.6457   -0.7612    0.0000 C   0  0  0  0  0  0
   -4.5257    0.0355    0.0000 C   0  0  0  0  0  0
   -3.4657    0.0355    0.0000 N   0  0  0  0  0  0
   -0.4577   -1.6014    0.0000 C   0  0  0  0  0  0
    1.3142   -2.2355    0.0000 C   0  0  0  0  0  0
    4.4692    0.4524    0.0000 C   0  0  0  0  0  0
    5.2657   -0.0078    0.0000 O   0  0  0  0  0  0
    4.4696    1.3724    0.0000 O   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  6  16  17  18  19  20  21
M  SBL   1  1  24
M  SMT   1 Ph
M  SBV   1  24    0.5799    0.0000
M  SAL   2  1  22
M  SBL   2  2  24  29
M  SMT   2 CH2
M  SBV   2  24   -0.5799    0.0000
M  SBV   2  29    1.0599    0.0000
M  SAL   3  1  23
M  SBL   3  1  29
M  SMT   3 NH2
M  SBV   3  29   -1.0599    0.0000
M  SAL   4  1  24
M  SBL   4  1  20
M  SMT   4 Me
M  SBV   4  20    0.9820    0.7170
M  SAL   5  1  25
M  SBL   5  1  21
M  SMT   5 Me
M  SBV   5  21    0.0000    0.8710
M  SAL   6  3  26  27  28
M  SBL   6  1  15
M  SMT   6 CO2H
M  SBV   6  15   -0.7749   -0.4469
M  END
>  <NSC>
136037

>  <STRCTYPE>
K

>  <STRC>

$$$$$
136044
  Kekule  10110113572D

 50 55  0  0  0  0             47 V2000
   -1.5645    2.2624    0.0000 O   0  0  0  0  0  0
   -1.5645   -1.4275    0.0000 O   0  0  0  0  0  0
    1.1494   -3.1185    0.0000 O   0  0  0  0  0  0
    1.6074    3.0334    0.0000 O   0  0  0  0  0  0
    1.6074   -2.3775    0.0000 O   0  0  0  0  0  0
    2.0634    5.1964    0.0000 O   0  0  0  0  0  0
    2.9774    5.1964    0.0000 C   0  0  0  0  0  0
    3.4764    4.3324    0.0000 C   0  0  0  0  0  0
    3.0404    3.5764    0.0000 C   0  0  0  0  0  0
    2.0864    3.5764    0.0000 C   0  0  0  0  0  0
    1.6074    4.4064    0.0000 C   0  0  0  0  0  0
    1.6074    1.3304    0.0000 C   0  0  0  0  0  0
    2.4004    0.8724    0.0000 C   0  0  0  0  0  0
    0.8144    0.8724    0.0000 C   0  0  0  0  0  0
    0.0214    1.3304    0.0000 C   0  0  0  0  0  0
   -0.7715    0.8724    0.0000 C   0  0  0  0  0  0
   -1.5645    1.3304    0.0000 C   0  0  0  0  0  0
   -2.3575    0.8724    0.0000 C   0  0  0  0  0  0
   -3.1505    1.3304    0.0000 C   0  0  0  0  0  0
   -3.9445    0.8724    0.0000 C   0  0  0  0  0  0
    2.4004   -0.0425    0.0000 C   0  0  0  0  0  0
    0.8144   -0.0425    0.0000 C   0  0  0  0  0  0
   -0.7715   -0.0425    0.0000 C   0  0  0  0  0  0
   -2.3575   -0.0425    0.0000 C   0  0  0  0  0  0
   -3.9445   -0.0425    0.0000 C   0  0  0  0  0  0
    1.6074   -0.5005    0.0000 C   0  0  0  0  0  0
    0.0214   -0.5005    0.0000 C   0  0  0  0  0  0
   -1.5645   -0.5005    0.0000 C   0  0  0  0  0  0
   -3.1505   -0.5005    0.0000 C   0  0  0  0  0  0
    1.6074   -3.9115    0.0000 C   0  0  0  0  0  0
    1.1494   -4.7045    0.0000 C   0  0  0  0  0  0
    0.2334   -4.7045    0.0000 C   0  0  0  0  0  0
    0.2334   -3.1185    0.0000 C   0  0  0  0  0  0
   -0.2245   -3.9115    0.0000 C   0  0  0  0  0  0
   -3.1505   -1.4275    0.0000 O   0  0  0  0  0  0
   -0.2245   -4.8595    0.0000 O   0  0  0  0  0  0
    0.0214    2.2694    0.0000 O   0  0  0  0  0  0
    0.0214   -1.4275    0.0000 O   0  0  0  0  0  0
    0.2334   -4.0605    0.0000 C   0  0  0  0  0  0
    0.2334   -5.6505    0.0000 N   0  0  0  0  0  0
    1.0215   -6.1054    0.0000 C   0  0  0  0  0  0
   -0.5546   -6.1054    0.0000 C   0  0  0  0  0  0
    3.0404    4.4714    0.0000 N   0  0  0  0  0  0
    3.8285    4.9264    0.0000 C   0  0  0  0  0  0
    2.2523    4.9265    0.0000 C   0  0  0  0  0  0
    2.9774    6.0664    0.0000 C   0  0  0  0  0  0
    3.1134    0.4614    0.0000 O   0  0  0  0  0  0
    3.1554    1.3084    0.0000 C   0  0  0  0  0  0
    3.9435    0.8535    0.0000 C   0  0  0  0  0  0
    3.4764    5.2024    0.0000 O   0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
 12  4  1  1  0  0  0
 26  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 47  1  6  0  0  0
 13 48  1  1  0  0  0
 14 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 29  2  0  0  0  0
 27 38  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 40  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 36  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 48 49  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  35
M  SBL   1  1  43
M  SMT   1 HO
M  SBV   1  43    0.0000    0.9269
M  SAL   2  1  36
M  SBL   2  1  50
M  SMT   2 HO
M  SBV   2  50    0.0000    0.9479
M  SAL   3  1  37
M  SBL   3  1  26
M  SMT   3 HO
M  SBV   3  26    0.0000   -0.9389
M  SAL   4  1  38
M  SBL   4  1  42
M  SMT   4 HO
M  SBV   4  42    0.0000    0.9269
M  SAL   5  1  39
M  SBL   5  1  49
M  SMT   5 Me
M  SBV   5  49    0.0000    0.9419
M  SAL   6  3  40  41  42
M  SBL   6  1  47
M  SMT   6 NMe2
M  SBV   6  47    0.0000    0.9459
M  SAL   7  3  43  44  45
M  SBL   7  1  16
M  SMT   7 Me2N
M  SBV   7  16    0.0000   -0.8949
M  SAL   8  1  46
M  SBL   8  1  12
M  SMT   8 Me
M  SBV   8  12    0.0000   -0.8700
M  SAL   9  1  47
M  SBL   9  1  21
M  SMT   9 OH
M  SBV   9  21   -0.7129    0.4110
M  SAL  10  2  48  49
M  SBL  10  1  22
M  SMT  10 Et
M  SBV  10  22   -0.7549   -0.4359
M  SAL  11  1  50
M  SBL  11  1  14
M  SMT  11 OH
M  SBV  11  14    0.0000   -0.8700
M  END
>  <NSC>
136044

>  <STRCTYPE>
K

>  <STRC>

$$$$$
138429
  Kekule  10110113572D

 32 33  0  0  0  0             38 V2000
   -1.3249    0.1260    0.0000 O   0  0  0  0  0  0
   -1.2419    0.8380    0.0000 O   0  0  0  0  0  0
   -0.8789   -2.8289    0.0000 O   0  0  0  0  0  0
   -0.4899    2.1510    0.0000 N   0  0  0  0  0  0
   -0.4399   -0.6869    0.0000 O   0  0  0  0  0  0
    0.0000   -1.3779    0.0000 O   0  0  0  0  0  0
    0.2710    0.8330    0.0000 N   0  0  0  0  0  0
    0.2710    2.5900    0.0000 C   0  0  0  0  0  0
    1.0320    2.1510    0.0000 C   0  0  0  0  0  0
    1.0320    1.2720    0.0000 C   0  0  0  0  0  0
   -0.4899    1.2720    0.0000 C   0  0  0  0  0  0
    0.2710   -1.2029    0.0000 C   0  0  0  0  0  0
    0.0000   -2.0389    0.0000 C   0  0  0  0  0  0
   -0.8789   -2.0389    0.0000 C   0  0  0  0  0  0
   -1.1509   -1.2029    0.0000 C   0  0  0  0  0  0
   -3.3249    0.1260    0.0000 C   0  0  0  0  0  0
   -3.7649    0.8881    0.0000 C   0  0  0  0  0  0
   -4.6449    0.8881    0.0000 C   0  0  0  0  0  0
   -2.7749    0.1260    0.0000 C   0  0  0  0  0  0
   -3.2149    0.8881    0.0000 O   0  0  0  0  0  0
   -0.7949    0.1260    0.0000 C   0  0  0  0  0  0
   -0.4389   -2.8289    0.0000 C   0  0  0  0  0  0
    0.0009   -3.5910    0.0000 O   0  0  0  0  0  0
    0.2710    3.5210    0.0000 N   0  0  0  0  0  0
    0.9000   -1.3779    0.0000 C   0  0  0  0  0  0
    1.3399   -0.6158    0.0000 O   0  0  0  0  0  0
    0.9610   -2.8289    0.0000 C   0  0  0  0  0  0
    1.4009   -2.0668    0.0000 C   0  0  0  0  0  0
    2.2809   -2.0668    0.0000 C   0  0  0  0  0  0
    2.3200   -1.3779    0.0000 C   0  0  0  0  0  0
    2.7599   -0.6158    0.0000 C   0  0  0  0  0  0
    3.6399   -0.6158    0.0000 C   0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  3  16  17  18
M  SBL   1  1  23
M  SMT   1 Pr
M  SBV   1  23    0.5500    0.0000
M  SAL   2  2  19  20
M  SBL   2  2   1  23
M  SMT   2 C(O)
M  SBV   2   1    1.4499    0.0000
M  SBV   2  23   -0.5500    0.0000
M  SAL   3  1  21
M  SBL   3  2   2  21
M  SMT   3 CH2
M  SBV   3   2   -0.5299    0.0000
M  SBV   3  21   -0.3560   -1.3290
M  SAL   4  2  22  23
M  SBL   4  2   5  27
M  SMT   4 C(O)
M  SBV   4   5   -0.4399    0.0000
M  SBV   4  27    1.4000    0.0000
M  SAL   5  1  24
M  SBL   5  1  16
M  SMT   5 NH2
M  SBV   5  16    0.0000   -0.9310
M  SAL   6  2  25  26
M  SBL   6  2  11  29
M  SMT   6 C(O)
M  SBV   6  11   -0.8999    0.0000
M  SBV   6  29    1.4199    0.0000
M  SAL   7  3  27  28  29
M  SBL   7  1  27
M  SMT   7 Pr
M  SBV   7  27   -1.4000    0.0000
M  SAL   8  3  30  31  32
M  SBL   8  1  29
M  SMT   8 Pr
M  SBV   8  29   -1.4199    0.0000
M  END
>  <NSC>
138429

>  <STRCTYPE>
K

>  <STRC>

$$$$$
139105
  Kekule  10110113572D

 36 37  0  0  0  0             34 V2000
   -3.2469    2.1275    0.0000 Cl  0  0  0  0  0  0
   -2.3099   -1.9114    0.0000 N   0  0  0  0  0  0
   -1.5509    2.9744    0.0000 O   0  0  0  0  0  0
   -1.5509   -0.5985    0.0000 N   0  0  0  0  0  0
   -0.7929   -1.9114    0.0000 N   0  0  0  0  0  0
    1.0390    3.4124    0.0000 C   0  0  0  0  0  0
    1.7970    2.9744    0.0000 C   0  0  0  0  0  0
    0.2810    2.9744    0.0000 C   0  0  0  0  0  0
    1.7970    2.0984    0.0000 C   0  0  0  0  0  0
    0.2810    2.0984    0.0000 C   0  0  0  0  0  0
    1.0390    1.6614    0.0000 C   0  0  0  0  0  0
   -1.5509    2.0244    0.0000 C   0  0  0  0  0  0
   -2.3099    1.5864    0.0000 C   0  0  0  0  0  0
   -0.7929    1.5864    0.0000 C   0  0  0  0  0  0
   -0.7929    0.7114    0.0000 C   0  0  0  0  0  0
   -2.3099    0.7114    0.0000 C   0  0  0  0  0  0
   -1.5509    0.2734    0.0000 C   0  0  0  0  0  0
   -0.7929   -1.0355    0.0000 C   0  0  0  0  0  0
   -2.3099   -1.0355    0.0000 C   0  0  0  0  0  0
   -1.5509   -2.3485    0.0000 C   0  0  0  0  0  0
   -3.2109   -0.5155    0.0000 N   0  0  0  0  0  0
   -1.5509   -3.3364    0.0000 N   0  0  0  0  0  0
   -1.1809    2.9744    0.0000 C   0  0  0  0  0  0
   -0.1679   -0.6745    0.0000 C   0  0  0  0  0  0
   -0.0289   -1.4764    0.0000 C   0  0  0  0  0  0
    2.0249   -0.7335    0.0000 C   0  0  0  0  0  0
    1.5850    0.0286    0.0000 C   0  0  0  0  0  0
    2.9049   -0.7335    0.0000 S   0  0  0  0  0  0
    2.9049    0.1464    0.0000 O   0  0  0  0  0  0
    3.7849   -0.7334    0.0000 O   0  0  0  0  0  0
    2.9049   -1.6134    0.0000 O   0  0  0  0  0  0
    2.5260    3.3954    0.0000 C   0  0  0  0  0  0
    3.2881    2.9555    0.0000 O   0  0  0  0  0  0
    3.3199    3.3954    0.0000 N   0  0  0  0  0  0
    3.7599    4.1576    0.0000 C   0  0  0  0  0  0
    3.7599    2.6333    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  21
M  SBL   1  1  27
M  SMT   1 H2N
M  SBV   1  27    0.9009   -0.5199
M  SAL   2  1  22
M  SBL   2  1  28
M  SMT   2 NH2
M  SBV   2  28    0.0000    0.9879
M  SAL   3  1  23
M  SBL   3  2   5  16
M  SMT   3 CH2
M  SBV   3   5   -0.3700    0.0000
M  SBV   3  16    1.4620    0.0000
M  SAL   4  1  24
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25   -0.6250   -0.3609
M  SAL   5  1  25
M  SBL   5  1  26
M  SMT   5 Me
M  SBV   5  26   -0.7640    0.4409
M  SAL   6  6  26  27  28  29  30  31
M  SMT   6 EtSO3H
M  SAL   7  2  32  33
M  SBL   7  2  14  35
M  SMT   7 CO
M  SBV   7  14   -0.7290   -0.4209
M  SBV   7  35    0.7939    0.0000
M  SAL   8  3  34  35  36
M  SBL   8  1  35
M  SMT   8 NMe2
M  SBV   8  35   -0.7939    0.0000
M  END
>  <NSC>
139105

>  <STRCTYPE>
K

>  <STRC>

$$$$$
139109
  Kekule  10110113572D

 21 22  0  0  0  0             30 V2000
    3.7549    1.4105    0.0000 C   0  0  0  0  0  0
    2.9949    0.9715    0.0000 C   0  0  0  0  0  0
    4.5149    0.9715    0.0000 C   0  0  0  0  0  0
    4.5149    0.0935    0.0000 C   0  0  0  0  0  0
    2.9949    0.0935    0.0000 C   0  0  0  0  0  0
    3.7549   -0.3444    0.0000 C   0  0  0  0  0  0
   -2.3779    1.4105    0.0000 C   0  0  0  0  0  0
   -1.6179    0.9715    0.0000 C   0  0  0  0  0  0
   -3.1379    0.9715    0.0000 C   0  0  0  0  0  0
   -1.6179    0.0935    0.0000 C   0  0  0  0  0  0
   -3.1379    0.0935    0.0000 C   0  0  0  0  0  0
   -2.3779   -0.3444    0.0000 C   0  0  0  0  0  0
   -4.1139   -0.1674    0.0000 N   0  0  0  0  0  0
   -4.7359    0.4550    0.0000 O   0  0  0  0  0  0
   -4.3421   -1.0174    0.0000 O   0  0  0  0  0  0
   -0.7679    0.9715    0.0000 C   0  0  0  0  0  0
    0.1320    0.9715    0.0000 C   0  0  0  0  0  0
    0.9040    0.9715    0.0000 C   0  0  0  0  0  0
    1.3439    1.7336    0.0000 O   0  0  0  0  0  0
    1.5940    0.9715    0.0000 N   0  0  0  0  0  0
    3.7549   -1.2294    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  3  13  14  15
M  SBL   1  1  16
M  SMT   1 O2N
M  SBV   1  16    0.9760    0.2610
M  SAL   2  1  16
M  SBL   2  2  12  19
M  SMT   2 CH
M  SBV   2  12   -0.8499    0.0000
M  SBV   2  19    0.8999    0.0000
M  SAL   3  1  17
M  SBL   3  2  19  20
M  SMT   3 CH
M  SBV   3  19   -0.8999    0.0000
M  SBV   3  20    0.7720    0.0000
M  SAL   4  2  18  19
M  SBL   4  2  20  22
M  SMT   4 CO
M  SBV   4  20   -0.7720    0.0000
M  SBV   4  22    0.6899    0.0000
M  SAL   5  1  20
M  SBL   5  2   4  22
M  SMT   5 NH
M  SBV   5   4    1.4009    0.0000
M  SBV   5  22   -0.6899    0.0000
M  SAL   6  1  21
M  SBL   6  1   8
M  SMT   6 Me
M  SBV   6   8    0.0000    0.8849
M  END
>  <NSC>
139109

>  <STRCTYPE>
K

>  <STRC>

$$$$$
140377
  Kekule  10110113572D

 27 28  0  0  0  0             48 V2000
   -1.9229    0.0099    0.0000 C   0  0  0  0  0  0
   -0.8639    1.0299    0.0000 C   0  0  0  0  0  0
    0.4580    0.4799    0.0000 O   0  0  0  0  0  0
    0.4580    1.0299    0.0000 C   0  0  0  0  0  0
    1.0380    1.0299    0.0000 O   0  0  0  0  0  0
    0.9880   -0.5199    0.0000 C   0  0  0  0  0  0
    0.9880    0.0099    0.0000 C   0  0  0  0  0  0
    1.5380    0.5610    0.0000 C   0  0  0  0  0  0
    1.5180   -1.0499    0.0000 C   0  0  0  0  0  0
    2.0730   -0.4939    0.0000 C   0  0  0  0  0  0
    2.0730    0.0260    0.0000 C   0  0  0  0  0  0
    2.5970    0.5500    0.0000 C   0  0  0  0  0  0
    2.5989   -1.0199    0.0000 C   0  0  0  0  0  0
    2.5970    1.0329    0.0000 O   0  0  0  0  0  0
    2.5989   -1.5999    0.0000 O   0  0  0  0  0  0
    3.1339    0.0139    0.0000 C   0  0  0  0  0  0
    3.1339   -0.4849    0.0000 C   0  0  0  0  0  0
   -2.3939    0.0099    0.0000 C   0  0  0  0  0  0
   -1.3450    1.0299    0.0000 C   0  0  0  0  0  0
   -1.9229   -0.5399    0.0000 C   0  0  0  0  0  0
   -1.3419    0.0099    0.0000 C   0  0  0  0  0  0
   -0.8639    1.5299    0.0000 C   0  0  0  0  0  0
   -0.5519    0.0099    0.0000 C   0  0  0  0  0  0
   -0.2829    1.0299    0.0000 C   0  0  0  0  0  0
    0.4580    0.0099    0.0000 C   0  0  0  0  0  0
    1.5380    1.0429    0.0000 O   0  0  0  0  0  0
    1.5180   -1.6299    0.0000 O   0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  18
M  SBL   1  1   1
M  SMT   1 H3C
M  SBV   1   1    0.4710    0.0000
M  SAL   2  1  19
M  SBL   2  1   4
M  SMT   2 H3C
M  SBV   2   4    0.4810    0.0000
M  SAL   3  1  20
M  SBL   3  1   2
M  SMT   3 CH3
M  SBV   3   2    0.0000    0.5500
M  SAL   4  1  21
M  SBL   4  2   3  27
M  SMT   4 CH
M  SBV   4   3   -0.5810    0.0000
M  SBV   4  27    0.7899    0.0000
M  SAL   5  1  22
M  SBL   5  1   5
M  SMT   5 CH3
M  SBV   5   5    0.0000   -0.5000
M  SAL   6  1  23
M  SBL   6  2  27  28
M  SMT   6 CH2
M  SBV   6  27   -0.7899    0.0000
M  SBV   6  28    1.0099    0.0000
M  SAL   7  1  24
M  SBL   7  2   6  10
M  SMT   7 CH
M  SBV   7   6   -0.5810    0.0000
M  SBV   7  10    0.7410    0.0000
M  SAL   8  1  25
M  SBL   8  3   8  14  28
M  SMT   8 CH
M  SBV   8   8    0.0000    0.4699
M  SBV   8  14    0.5299    0.0000
M  SBV   8  28   -1.0099    0.0000
M  SAL   9  1  26
M  SBL   9  1  16
M  SMT   9 OH
M  SBV   9  16    0.0000   -0.4819
M  SAL  10  1  27
M  SBL  10  1  18
M  SMT  10 OH
M  SBV  10  18    0.0000    0.5799
M  END
>  <NSC>
140377

>  <STRCTYPE>
K

>  <STRC>

$$$$$
140911
  Kekule  10110113572D

 21 22  0  0  0  0             15 V2000
    1.3541    1.3764    0.0000 C   0  0  0  0  0  0
    0.7181    1.0094    0.0000 C   0  0  0  0  0  0
    1.9901    1.0094    0.0000 C   0  0  0  0  0  0
    1.9901    0.2754    0.0000 C   0  0  0  0  0  0
    0.7181    0.2754    0.0000 C   0  0  0  0  0  0
    1.3541   -0.0925    0.0000 C   0  0  0  0  0  0
   -1.6528    1.3764    0.0000 C   0  0  0  0  0  0
   -2.2888    1.0094    0.0000 C   0  0  0  0  0  0
   -1.0168    1.0094    0.0000 C   0  0  0  0  0  0
   -1.0168    0.2754    0.0000 C   0  0  0  0  0  0
   -2.2888    0.2754    0.0000 C   0  0  0  0  0  0
   -1.6528   -0.0925    0.0000 C   0  0  0  0  0  0
   -1.6528   -0.8335    0.0000 N   0  0  0  0  0  0
   -1.0119   -1.2034    0.0000 C   0  0  0  0  0  0
   -0.3711   -0.8334    0.0000 S   0  0  0  0  0  0
   -0.2528    1.0094    0.0000 S   0  0  0  0  0  0
   -0.2528    1.7494    0.0000 O   0  0  0  0  0  0
   -0.2528    0.2694    0.0000 O   0  0  0  0  0  0
    1.3541   -0.8335    0.0000 N   0  0  0  0  0  0
    1.9950   -1.2034    0.0000 C   0  0  0  0  0  0
    2.6358   -0.8334    0.0000 S   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  3  13  14  15
M  SBL   1  1  16
M  SMT   1 NCS
M  SBV   1  16    0.0000    0.7410
M  SAL   2  3  16  17  18
M  SBL   2  2   4  13
M  SMT   2 SO2
M  SBV   2   4    0.9709    0.0000
M  SBV   2  13   -0.7640    0.0000
M  SAL   3  3  19  20  21
M  SBL   3  1   8
M  SMT   3 NCS
M  SBV   3   8    0.0000    0.7410
M  END
>  <NSC>
140911

>  <STRCTYPE>
K

>  <STRC>

$$$$$
141539
  Kekule  10110113572D

 21 23  0  0  0  0             28 V2000
   -2.5394    1.8793    0.0000 O   0  0  0  0  0  0
   -0.7214   -1.2906    0.0000 O   0  0  0  0  0  0
    0.9285    2.3263    0.0000 O   0  0  0  0  0  0
   -0.2884    2.6493    0.0000 C   0  0  0  0  0  0
    0.1555    1.8793    0.0000 C   0  0  0  0  0  0
   -1.1774    2.6493    0.0000 C   0  0  0  0  0  0
   -1.6214    1.8793    0.0000 C   0  0  0  0  0  0
    0.9285    1.4333    0.0000 C   0  0  0  0  0  0
   -0.2884    1.1103    0.0000 C   0  0  0  0  0  0
   -1.1774    1.1103    0.0000 C   0  0  0  0  0  0
   -0.2884   -0.5406    0.0000 C   0  0  0  0  0  0
    0.1445   -1.2906    0.0000 C   0  0  0  0  0  0
   -1.8164    0.4703    0.0000 O   0  0  0  0  0  0
   -2.6763    0.7000    0.0000 C   0  0  0  0  0  0
   -1.3244   -0.1906    0.0000 C   0  0  0  0  0  0
    0.3365    0.4843    0.0000 O   0  0  0  0  0  0
    0.9035   -1.7286    0.0000 C   0  0  0  0  0  0
    1.4535   -1.7286    0.0000 C   0  0  0  0  0  0
    2.5435   -1.7286    0.0000 C   0  0  0  0  0  0
    2.9884   -0.9578    0.0000 C   0  0  0  0  0  0
    2.9884   -2.4993    0.0000 C   0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  13  14
M  SBL   1  1  15
M  SMT   1 MeO
M  SBV   1  15    0.6389    0.6399
M  SAL   2  1  15
M  SBL   2  1  17
M  SMT   2 Me
M  SBV   2  17    1.0360   -0.3499
M  SAL   3  1  16
M  SBL   3  1  14
M  SMT   3 OH
M  SBV   3  14   -0.6250    0.6260
M  SAL   4  1  17
M  SBL   4  2  18  20
M  SMT   4 CH2
M  SBV   4  18   -0.7589    0.4379
M  SBV   4  20    0.5500    0.0000
M  SAL   5  1  18
M  SBL   5  2  20  21
M  SMT   5 CH2
M  SBV   5  20   -0.5500    0.0000
M  SBV   5  21    1.0900    0.0000
M  SAL   6  3  19  20  21
M  SBL   6  1  21
M  SMT   6 CHMe2
M  SBV   6  21   -1.0900    0.0000
M  END
>  <NSC>
141539

>  <STRCTYPE>
K

>  <STRC>

$$$$$
142982
  Kekule  10110113572D

 30 31  0  0  0  0             32 V2000
   -2.5750    1.7319    0.0000 O   0  0  0  0  0  0
   -2.5750   -0.8499    0.0000 S   0  0  0  0  0  0
   -0.9930    0.8799    0.0000 C   0  0  0  0  0  0
   -1.8130    0.4710    0.0000 C   0  0  0  0  0  0
   -0.2300    0.4399    0.0000 C   0  0  0  0  0  0
   -2.5750    0.9109    0.0000 C   0  0  0  0  0  0
   -3.3380    0.4710    0.0000 C   0  0  0  0  0  0
   -4.1000    0.9109    0.0000 C   0  0  0  0  0  0
   -4.8620    0.4710    0.0000 C   0  0  0  0  0  0
   -0.2300   -0.4399    0.0000 C   0  0  0  0  0  0
   -1.8130   -0.4099    0.0000 C   0  0  0  0  0  0
   -3.3380   -0.4099    0.0000 C   0  0  0  0  0  0
   -4.8620   -0.4099    0.0000 C   0  0  0  0  0  0
   -0.9930   -0.8810    0.0000 C   0  0  0  0  0  0
   -4.1000   -0.8499    0.0000 C   0  0  0  0  0  0
   -0.9930    1.7300    0.0000 N   0  0  0  0  0  0
   -0.9930   -1.7199    0.0000 C   0  0  0  0  0  0
   -0.2190    1.7300    0.0000 C   0  0  0  0  0  0
    0.0969   -1.7199    0.0000 O   0  0  0  0  0  0
    0.8609    1.7300    0.0000 C   0  0  0  0  0  0
    1.9209    1.7300    0.0000 N   0  0  0  0  0  0
    2.3609    2.4921    0.0000 C   0  0  0  0  0  0
    3.2409    2.4921    0.0000 C   0  0  0  0  0  0
    2.3609    0.9678    0.0000 C   0  0  0  0  0  0
    3.2409    0.9678    0.0000 C   0  0  0  0  0  0
    4.2889   -0.0899    0.0000 C   0  0  0  0  0  0
    3.8489    0.6721    0.0000 S   0  0  0  0  0  0
    3.0868    0.2321    0.0000 O   0  0  0  0  0  0
    3.4089    1.4342    0.0000 O   0  0  0  0  0  0
    4.6110    1.1121    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  16
M  SBL   1  2   6  20
M  SMT   1 NH
M  SBV   1   6    0.0000   -0.8499
M  SBV   1  20    0.7739    0.0000
M  SAL   2  1  17
M  SBL   2  2  19  21
M  SMT   2 CH2
M  SBV   2  19    0.0000    0.8389
M  SBV   2  21    1.0899    0.0000
M  SAL   3  1  18
M  SBL   3  2  20  22
M  SMT   3 CH2
M  SBV   3  20   -0.7739    0.0000
M  SBV   3  22    1.0799    0.0000
M  SAL   4  1  19
M  SBL   4  1  21
M  SMT   4 OH
M  SBV   4  21   -1.0899    0.0000
M  SAL   5  1  20
M  SBL   5  2  22  23
M  SMT   5 CH2
M  SBV   5  22   -1.0799    0.0000
M  SBV   5  23    1.0599    0.0000
M  SAL   6  5  21  22  23  24  25
M  SBL   6  1  23
M  SMT   6 NEt2
M  SBV   6  23   -1.0599    0.0000
M  SAL   7  5  26  27  28  29  30
M  SMT   7 MeSO3H
M  END
>  <NSC>
142982

>  <STRCTYPE>
K

>  <STRC>

$$$$$
143648
  Kekule  10110113572D

 23 24  0  0  0  0             34 V2000
   -2.6759    1.9779    0.0000 N   0  0  0  0  0  0
   -1.9139    0.6589    0.0000 N   0  0  0  0  0  0
   -0.3449   -1.0880    0.0000 O   0  0  0  0  0  0
    0.3670    1.0989    0.0000 N   0  0  0  0  0  0
   -0.3529    2.4400    0.0000 C   0  0  0  0  0  0
   -1.1529    1.9779    0.0000 C   0  0  0  0  0  0
    0.3670    2.0249    0.0000 C   0  0  0  0  0  0
   -1.9139    2.4179    0.0000 C   0  0  0  0  0  0
   -1.1529    1.0989    0.0000 C   0  0  0  0  0  0
   -2.6759    1.0989    0.0000 C   0  0  0  0  0  0
    0.3670   -1.6050    0.0000 C   0  0  0  0  0  0
    0.0949   -2.4409    0.0000 C   0  0  0  0  0  0
   -0.7839   -2.4409    0.0000 C   0  0  0  0  0  0
   -1.0559   -1.6050    0.0000 C   0  0  0  0  0  0
   -1.9139    3.3689    0.0000 N   0  0  0  0  0  0
   -1.4860   -0.0599    0.0000 O   0  0  0  0  0  0
   -0.7839   -3.3109    0.0000 O   0  0  0  0  0  0
   -1.0559   -0.0599    0.0000 C   0  0  0  0  0  0
   -0.3529    3.3299    0.0000 C   0  0  0  0  0  0
    0.4091    3.7699    0.0000 O   0  0  0  0  0  0
    0.0949   -3.3109    0.0000 O   0  0  0  0  0  0
    0.4120    3.3299    0.0000 N   0  0  0  0  0  0
    2.6299   -0.4489    0.0000 Cl  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6  8  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  15
M  SBL   1  1  15
M  SMT   1 NH2
M  SBV   1  15    0.0000   -0.9510
M  SAL   2  1  16
M  SBL   2  1  22
M  SMT   2 HO
M  SBV   2  22    0.4299    0.0000
M  SAL   3  1  17
M  SBL   3  1  20
M  SMT   3 HO
M  SBV   3  20    0.0000    0.8700
M  SAL   4  1  18
M  SBL   4  2  21  22
M  SMT   4 CH2
M  SBV   4  21    0.0000   -1.5450
M  SBV   4  22   -0.4299    0.0000
M  SAL   5  2  19  20
M  SBL   5  2  12  24
M  SMT   5 CO
M  SBV   5  12    0.0000   -0.8899
M  SBV   5  24    0.7649    0.0000
M  SAL   6  1  21
M  SBL   6  1  18
M  SMT   6 OH
M  SBV   6  18    0.0000    0.8700
M  SAL   7  1  22
M  SBL   7  1  24
M  SMT   7 NH2
M  SBV   7  24   -0.7649    0.0000
M  SAL   8  1  23
M  SMT   8 HCl
M  END
>  <NSC>
143648

>  <STRCTYPE>
K

>  <STRC>

$$$$$
145150
  Kekule  10110113572D

 19 21  0  0  0  0             18 V2000
   -2.2775    0.6699    0.0000 O   0  0  0  0  0  0
   -1.5095   -0.6500    0.0000 O   0  0  0  0  0  0
    0.7704    1.5699    0.0000 C   0  0  0  0  0  0
    0.0085    1.1299    0.0000 C   0  0  0  0  0  0
    1.5575    1.1149    0.0000 C   0  0  0  0  0  0
    1.5575    0.2259    0.0000 C   0  0  0  0  0  0
    0.0085    0.2259    0.0000 C   0  0  0  0  0  0
   -0.7505    0.6639    0.0000 C   0  0  0  0  0  0
   -1.5095    0.2259    0.0000 C   0  0  0  0  0  0
    1.5575   -0.6350    0.0000 C   0  0  0  0  0  0
    0.0085   -0.6500    0.0000 C   0  0  0  0  0  0
    0.7704   -1.0900    0.0000 C   0  0  0  0  0  0
   -0.7505   -1.0880    0.0000 C   0  0  0  0  0  0
   -1.4265    1.3409    0.0000 C   0  0  0  0  0  0
    0.7704    2.3599    0.0000 C   0  0  0  0  0  0
    0.7704   -1.9600    0.0000 C   0  0  0  0  0  0
    1.5326   -2.3999    0.0000 O   0  0  0  0  0  0
    0.0083   -2.3999    0.0000 O   0  0  0  0  0  0
    2.2495    1.5149    0.0000 C   0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  14
M  SBL   1  1  15
M  SMT   1 H2C
M  SBV   1  15    0.6759   -0.6769
M  SAL   2  1  15
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6    0.0000   -0.7899
M  SAL   3  3  16  17  18
M  SBL   3  1  19
M  SMT   3 CO2H
M  SBV   3  19    0.0000    0.8700
M  SAL   4  1  19
M  SBL   4  1   9
M  SMT   4 Me
M  SBV   4   9   -0.6920   -0.3999
M  END
>  <NSC>
145150

>  <STRCTYPE>
K

>  <STRC>

$$$$$
145366
  Kekule  10110113572D

 45 44  0  0  0  0             80 V2000
  -11.5795   -1.7049    0.0000 R   0  0  0  0  0  0
   -3.7505    0.1369    0.0000 O   0  0  0  0  0  0
    3.7994    0.1319    0.0000 O   0  0  0  0  0  0
    2.3104    1.8809    0.0000 C   0  0  0  0  0  0
    3.0804    1.4359    0.0000 C   0  0  0  0  0  0
    1.5414    1.4359    0.0000 C   0  0  0  0  0  0
    3.0804    0.5479    0.0000 C   0  0  0  0  0  0
    1.5414    0.5479    0.0000 C   0  0  0  0  0  0
    2.3104    0.1039    0.0000 C   0  0  0  0  0  0
   -2.2695    1.8809    0.0000 C   0  0  0  0  0  0
   -3.0385    1.4359    0.0000 C   0  0  0  0  0  0
   -1.4995    1.4359    0.0000 C   0  0  0  0  0  0
   -1.4995    0.5479    0.0000 C   0  0  0  0  0  0
   -3.0385    0.5479    0.0000 C   0  0  0  0  0  0
   -2.2695    0.1039    0.0000 C   0  0  0  0  0  0
  -11.8105    0.1369    0.0000 C   0  0  0  0  0  0
  -11.8104    1.0269    0.0000 C   0  0  0  0  0  0
  -12.7005    0.1370    0.0000 C   0  0  0  0  0  0
  -10.9205    0.1369    0.0000 C   0  0  0  0  0  0
  -11.1705    0.1369    0.0000 C   0  0  0  0  0  0
  -10.7595   -1.7049    0.0000 Cl  0  0  0  0  0  0
  -10.0905    0.1369    0.0000 C   0  0  0  0  0  0
  -10.0905    1.0269    0.0000 C   0  0  0  0  0  0
   -9.2005    0.1370    0.0000 C   0  0  0  0  0  0
   -8.6905    0.1369    0.0000 N   0  0  0  0  0  0
   -7.9505    0.1369    0.0000 C   0  0  0  0  0  0
   -6.8705    0.1369    0.0000 C   0  0  0  0  0  0
   -6.4255    0.9077    0.0000 O   0  0  0  0  0  0
   -4.8305    0.1369    0.0000 C   0  0  0  0  0  0
   -0.6295    1.4359    0.0000 C   0  0  0  0  0  0
   -0.6294    2.3259    0.0000 C   0  0  0  0  0  0
   -0.6295    0.5460    0.0000 C   0  0  0  0  0  0
    4.2694    0.1319    0.0000 C   0  0  0  0  0  0
    5.3294    0.1319    0.0000 C   0  0  0  0  0  0
    5.7744    0.9027    0.0000 O   0  0  0  0  0  0
    7.3595    0.1319    0.0000 C   0  0  0  0  0  0
    8.4395    0.1319    0.0000 N   0  0  0  0  0  0
    9.2095    0.1319    0.0000 C   0  0  0  0  0  0
    9.2095    1.0219    0.0000 C   0  0  0  0  0  0
   10.0995    0.1320    0.0000 C   0  0  0  0  0  0
   10.6095    0.1319    0.0000 C   0  0  0  0  0  0
   11.6695    0.1319    0.0000 C   0  0  0  0  0  0
   11.6695    1.0219    0.0000 C   0  0  0  0  0  0
   12.5595    0.1320    0.0000 C   0  0  0  0  0  0
   11.6695   -0.7580    0.0000 C   0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
A    1
2
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  SAL   1  4  16  17  18  19
M  SBL   1  1  22
M  SMT   1 Me3C
M  SBV   1  22    0.6399    0.0000
M  SAL   2  1  20
M  SBL   2  2  22  23
M  SMT   2 CH2
M  SBV   2  22   -0.6399    0.0000
M  SBV   2  23    1.0799    0.0000
M  SAL   3  1  21
M  SMT   3 HCl
M  SAL   4  3  22  23  24
M  SBL   4  2  23  26
M  SMT   4 CMe2
M  SBV   4  23   -1.0799    0.0000
M  SBV   4  26    1.4000    0.0000
M  SAL   5  1  25
M  SBL   5  2  26  27
M  SMT   5 NH
M  SBV   5  26   -1.4000    0.0000
M  SBV   5  27    0.7400    0.0000
M  SAL   6  1  26
M  SBL   6  2  27  28
M  SMT   6 CH2
M  SBV   6  27   -0.7400    0.0000
M  SBV   6  28    1.0799    0.0000
M  SAL   7  2  27  28
M  SBL   7  2  28  30
M  SMT   7 CH(OH)
M  SBV   7  28   -1.0799    0.0000
M  SBV   7  30    2.0399    0.0000
M  SAL   8  1  29
M  SBL   8  2   2  30
M  SMT   8 CH2
M  SBV   8   2    1.0799    0.0000
M  SBV   8  30   -2.0399    0.0000
M  SAL   9  3  30  31  32
M  SBL   9  2   9  16
M  SMT   9 CMe2
M  SBV   9   9    2.1709    0.0000
M  SBV   9  16   -0.8700    0.0000
M  SAL  10  1  33
M  SBL  10  2   4  33
M  SMT  10 CH2
M  SBV  10   4   -0.4699    0.0000
M  SBV  10  33    1.0599    0.0000
M  SAL  11  2  34  35
M  SBL  11  2  33  35
M  SMT  11 CH(OH)
M  SBV  11  33   -1.0599    0.0000
M  SBV  11  35    2.0300    0.0000
M  SAL  12  1  36
M  SBL  12  2  35  36
M  SMT  12 CH2
M  SBV  12  35   -2.0300    0.0000
M  SBV  12  36    1.0799    0.0000
M  SAL  13  1  37
M  SBL  13  2  36  37
M  SMT  13 NH
M  SBV  13  36   -1.0799    0.0000
M  SBV  13  37    0.7699    0.0000
M  SAL  14  3  38  39  40
M  SBL  14  2  37  40
M  SMT  14 CMe2
M  SBV  14  37   -0.7699    0.0000
M  SBV  14  40    1.3999    0.0000
M  SAL  15  1  41
M  SBL  15  2  40  41
M  SMT  15 CH2
M  SBV  15  40   -1.3999    0.0000
M  SBV  15  41    1.0599    0.0000
M  SAL  16  4  42  43  44  45
M  SBL  16  1  41
M  SMT  16 CMe3
M  SBV  16  41   -1.0599    0.0000
M  END
>  <NSC>
145366

>  <STRCTYPE>
K

>  <STRC>

$$$$$
145669
  Kekule  10110113572D

 23 26  0  0  0  0              1 V2000
   -0.9124    1.0775    0.0000 H   0  0  0  0  0  0
   -0.8324    0.7785    0.0000 N   0  0  0  0  0  0
   -0.8324   -1.9455    0.0000 O   0  0  0  0  0  0
   -0.0635   -0.5534    0.0000 N   0  0  0  0  0  0
    0.1245   -0.6614    0.0000 H   0  0  0  0  0  0
    2.2605    2.1095    0.0000 C   0  0  0  0  0  0
    3.0285    1.6655    0.0000 C   0  0  0  0  0  0
    1.4914    1.6655    0.0000 C   0  0  0  0  0  0
    0.7225    2.1095    0.0000 C   0  0  0  0  0  0
   -0.0454    1.6655    0.0000 C   0  0  0  0  0  0
    3.0285    0.7785    0.0000 C   0  0  0  0  0  0
    1.4914    0.7785    0.0000 C   0  0  0  0  0  0
   -0.0454    0.7785    0.0000 C   0  0  0  0  0  0
    2.2605    0.3345    0.0000 C   0  0  0  0  0  0
    0.7225    0.3345    0.0000 C   0  0  0  0  0  0
   -0.0635    0.3345    0.0000 C   0  0  0  0  0  0
   -2.3694    0.7785    0.0000 C   0  0  0  0  0  0
   -1.6004    0.3345    0.0000 C   0  0  0  0  0  0
   -3.1375    0.3345    0.0000 C   0  0  0  0  0  0
   -1.6004   -0.5534    0.0000 C   0  0  0  0  0  0
   -3.1375   -0.5534    0.0000 C   0  0  0  0  0  0
   -0.8324   -0.9964    0.0000 C   0  0  0  0  0  0
   -2.3694   -0.9964    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <NSC>
145669

>  <STRCTYPE>
K

>  <STRC>

$$$$$
146268
  Kekule  10110113572D

 17 18  0  0  0  0             24 V2000
   -0.9085    0.4529    0.0000 S   0  0  0  0  0  0
   -0.0795   -0.8179    0.0000 O   0  0  0  0  0  0
    0.6364    3.0399    0.0000 O   0  0  0  0  0  0
    0.6364    0.4599    0.0000 N   0  0  0  0  0  0
    1.4035    0.9029    0.0000 N   0  0  0  0  0  0
    0.6364    2.2309    0.0000 C   0  0  0  0  0  0
    1.4035    1.7879    0.0000 C   0  0  0  0  0  0
   -0.1304    0.9029    0.0000 C   0  0  0  0  0  0
    0.6364   -1.3379    0.0000 C   0  0  0  0  0  0
    0.3624   -2.1800    0.0000 C   0  0  0  0  0  0
   -0.5224   -2.1800    0.0000 C   0  0  0  0  0  0
   -0.7965   -1.3379    0.0000 C   0  0  0  0  0  0
   -1.2165   -0.1989    0.0000 O   0  0  0  0  0  0
   -0.5224   -3.0799    0.0000 O   0  0  0  0  0  0
   -0.7965   -0.1989    0.0000 C   0  0  0  0  0  0
   -0.1304    1.7879    0.0000 N   0  0  0  0  0  0
    0.3624   -3.0799    0.0000 O   0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  13
M  SBL   1  1  18
M  SMT   1 HO
M  SBV   1  18    0.4199    0.0000
M  SAL   2  1  14
M  SBL   2  1  16
M  SMT   2 HO
M  SBV   2  16    0.0000    0.8999
M  SAL   3  1  15
M  SBL   3  2  17  18
M  SMT   3 CH2
M  SBV   3  17    0.0000   -1.1389
M  SBV   3  18   -0.4199    0.0000
M  SAL   4  1  16
M  SBL   4  2  10  11
M  SMT   4 HN
M  SBV   4  10    0.7669    0.4430
M  SBV   4  11    0.0000   -0.8849
M  SAL   5  1  17
M  SBL   5  1  14
M  SMT   5 OH
M  SBV   5  14    0.0000    0.8999
M  END
>  <NSC>
146268

>  <STRCTYPE>
K

>  <STRC>

$$$$$
146397
  Kekule  10110113572D

 27 30  0  0  0  0             16 V2000
   -4.1970   -0.5930    0.0000 O   0  0  0  0  0  0
   -3.5840   -2.5499    0.0000 Cl  0  5  0  0  0  0
   -3.4750    0.7450    0.0000 O   0  0  0  0  0  0
   -0.3940    1.6100    0.0000 N   0  3  0  0  0  0
    1.8989    2.1609    0.0000 C   0  0  0  0  0  0
    2.6619    1.7199    0.0000 C   0  0  0  0  0  0
    1.1319    1.6100    0.0000 C   0  0  0  0  0  0
    0.3689    2.0509    0.0000 C   0  0  0  0  0  0
    2.6619    0.8389    0.0000 C   0  0  0  0  0  0
    1.1319    0.7289    0.0000 C   0  0  0  0  0  0
    1.8989    0.3979    0.0000 C   0  0  0  0  0  0
    0.3689    0.2879    0.0000 C   0  0  0  0  0  0
   -0.3940    0.7289    0.0000 C   0  0  0  0  0  0
   -1.1570    0.2879    0.0000 C   0  0  0  0  0  0
   -1.9200    0.7289    0.0000 C   0  0  0  0  0  0
   -2.6830    0.2879    0.0000 C   0  0  0  0  0  0
    0.3689   -0.5930    0.0000 C   0  0  0  0  0  0
   -1.1570   -0.5930    0.0000 C   0  0  0  0  0  0
   -2.6830   -0.5930    0.0000 C   0  0  0  0  0  0
   -0.3940   -1.0330    0.0000 C   0  0  0  0  0  0
   -1.9200   -1.0330    0.0000 C   0  0  0  0  0  0
   -4.1970    0.3279    0.0000 C   0  0  0  0  0  0
   -0.3940    2.5099    0.0000 C   0  0  0  0  0  0
    3.4119    0.4060    0.0000 O   0  0  0  0  0  0
    4.1740    0.8460    0.0000 C   0  0  0  0  0  0
    3.3819    2.1349    0.0000 O   0  0  0  0  0  0
    4.1437    1.6944    0.0000 C   0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  1   2  -1
M  CHG  1   4   1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  23
M  SBL   1  1   7
M  SMT   1 Me
M  SBV   1   7    0.0000   -0.8999
M  SAL   2  2  24  25
M  SBL   2  1  15
M  SMT   2 OMe
M  SBV   2  15   -0.7500    0.4329
M  SAL   3  2  26  27
M  SBL   3  1  11
M  SMT   3 OMe
M  SBV   3  11   -0.7199   -0.4149
M  END
>  <NSC>
146397

>  <STRCTYPE>
K

>  <STRC>

$$$$$
146604
  Kekule  10110113572D

 18 19  0  0  0  0             24 V2000
   -1.2534    0.3739    0.0000 O   0  0  0  0  0  0
   -0.4325   -0.8010    0.0000 O   0  0  0  0  0  0
    0.2924    3.0099    0.0000 O   0  0  0  0  0  0
    0.2924    0.3700    0.0000 N   0  0  0  0  0  0
    1.7474    2.1069    0.0000 F   0  0  0  0  0  0
    0.2924    2.1629    0.0000 C   0  0  0  0  0  0
    1.0685    1.7149    0.0000 C   0  0  0  0  0  0
    1.0685    0.8179    0.0000 C   0  0  0  0  0  0
   -0.4835    0.8179    0.0000 C   0  0  0  0  0  0
    0.2924   -1.3270    0.0000 C   0  0  0  0  0  0
    0.0155   -2.1800    0.0000 C   0  0  0  0  0  0
   -0.8814   -2.1800    0.0000 C   0  0  0  0  0  0
   -1.1584   -1.3270    0.0000 C   0  0  0  0  0  0
   -1.5784   -0.2280    0.0000 O   0  0  0  0  0  0
   -0.8814   -3.0499    0.0000 O   0  0  0  0  0  0
   -1.1584   -0.2280    0.0000 C   0  0  0  0  0  0
   -0.4835    1.7149    0.0000 N   0  0  0  0  0  0
    0.0155   -3.0499    0.0000 O   0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  14
M  SBL   1  1  19
M  SMT   1 HO
M  SBV   1  19    0.4199    0.0000
M  SAL   2  1  15
M  SBL   2  1  17
M  SMT   2 HO
M  SBV   2  17    0.0000    0.8700
M  SAL   3  1  16
M  SBL   3  2  18  19
M  SMT   3 CH2
M  SBV   3  18    0.0000   -1.0989
M  SBV   3  19   -0.4199    0.0000
M  SAL   4  1  17
M  SBL   4  2  10  12
M  SMT   4 HN
M  SBV   4  10    0.7760    0.4480
M  SBV   4  12    0.0000   -0.8970
M  SAL   5  1  18
M  SBL   5  1  15
M  SMT   5 OH
M  SBV   5  15    0.0000    0.8700
M  END
>  <NSC>
146604

>  <STRCTYPE>
K

>  <STRC>

$$$$$
147340
  Kekule  10110113572D

 21 21  0  0  0  0             21 V2000
    1.4710   -0.6084    0.0000 N   0  0  0  0  0  0
    1.4710   -1.0274    0.0000 H   0  0  0  0  0  0
    1.0320    0.7425    0.0000 C   0  0  0  0  0  0
    0.7610   -0.0924    0.0000 C   0  0  0  0  0  0
    1.9099    0.7425    0.0000 C   0  0  0  0  0  0
    2.1810   -0.0924    0.0000 C   0  0  0  0  0  0
   -2.3499    0.3465    0.0000 C   0  0  0  0  0  0
   -1.5899   -0.0924    0.0000 C   0  0  0  0  0  0
   -3.1110   -0.0924    0.0000 C   0  0  0  0  0  0
   -1.5899   -0.9704    0.0000 C   0  0  0  0  0  0
   -3.1110   -0.9704    0.0000 C   0  0  0  0  0  0
   -2.3499   -1.4104    0.0000 C   0  0  0  0  0  0
   -3.9949   -1.4814    0.0000 O   0  0  0  0  0  0
   -4.7573   -1.0419    0.0000 C   0  0  0  0  0  0
   -0.7899   -0.0924    0.0000 C   0  0  0  0  0  0
    0.5410    1.5925    0.0000 O   0  0  0  0  0  0
   -0.3389    1.5923    0.0000 C   0  0  0  0  0  0
   -0.7791    2.3543    0.0000 O   0  0  0  0  0  0
   -0.7788    0.8301    0.0000 C   0  0  0  0  0  0
    2.3410    1.4875    0.0000 O   0  0  0  0  0  0
    4.4899   -0.0384    0.0000 Cl  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  1  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  13  14
M  SBL   1  1  17
M  SMT   1 MeO
M  SBV   1  17    0.8839    0.5110
M  SAL   2  1  15
M  SBL   2  2   7  13
M  SMT   2 CH2
M  SBV   2   7    1.5510    0.0000
M  SBV   2  13   -0.7999    0.0000
M  SAL   3  4  16  17  18  19
M  SBL   3  1   6
M  SMT   3 AcO
M  SBV   3   6    0.4909   -0.8499
M  SAL   4  1  20
M  SBL   4  1   9
M  SMT   4 OH
M  SBV   4   9   -0.4310   -0.7450
M  SAL   5  1  21
M  SMT   5 HCl
M  END
>  <NSC>
147340

>  <STRCTYPE>
K

>  <STRC>

$$$$$
148958
  Kekule  10110113572D

 15 16  0  0  0  0              7 V2000
   -1.7055    0.9835    0.0000 O   0  0  0  0  0  0
   -0.7094   -0.5544    0.0000 H   0  0  0  0  0  0
   -0.0775    0.4564    0.0000 N   0  0  0  0  0  0
    0.6985    1.7475    0.0000 O   0  0  0  0  0  0
    0.6985   -1.7844    0.0000 F   0  0  0  0  0  0
    2.2174   -0.8685    0.0000 O   0  0  0  0  0  0
    0.6985    0.9045    0.0000 C   0  0  0  0  0  0
   -0.9804    0.4564    0.0000 C   0  0  0  0  0  0
   -1.2574   -0.3954    0.0000 C   0  0  0  0  0  0
   -2.1534   -0.3954    0.0000 C   0  0  0  0  0  0
   -2.4305    0.4564    0.0000 C   0  0  0  0  0  0
    1.4745   -0.4394    0.0000 C   0  0  0  0  0  0
    0.6985   -0.8874    0.0000 C   0  0  0  0  0  0
   -0.0775   -0.4394    0.0000 C   0  0  0  0  0  0
    1.4745    0.4564    0.0000 N   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  3  7  1  0  0  0  0
  8  3  1  1  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  15
M  SBL   1  2  10  15
M  SMT   1 NH
M  SBV   1  10   -0.7760    0.4480
M  SBV   1  15    0.0000   -0.8959
M  END
>  <NSC>
148958

>  <STRCTYPE>
K

>  <STRC>

$$$$$
149765
  Kekule  10110113572D

 27 24  0  0  0  0             33 V2000
    0.4149    0.4435    0.0000 N   0  0  0  0  0  0
    2.8450    0.0935    0.0000 R   0  0  0  0  0  0
    3.8750   -0.1664    0.0000 R   0  0  0  0  0  0
    5.6149   -0.1664    0.0000 R   0  0  0  0  0  0
   -1.1499    0.4655    0.0000 C   0  0  0  0  0  0
   -1.9149    0.0235    0.0000 C   0  0  0  0  0  0
   -0.3499    0.0014    0.0000 C   0  0  0  0  0  0
   -0.3499   -0.8814    0.0000 C   0  0  0  0  0  0
   -1.9149   -0.8604    0.0000 C   0  0  0  0  0  0
    0.4149   -1.3235    0.0000 C   0  0  0  0  0  0
    1.1799    0.0014    0.0000 C   0  0  0  0  0  0
    1.1799   -0.8814    0.0000 C   0  0  0  0  0  0
   -1.1499   -1.3014    0.0000 C   0  0  0  0  0  0
   -5.1599    1.3335    0.0000 N   0  0  0  0  0  0
   -4.5799    1.3335    0.0000 C   0  0  0  0  0  0
   -4.1350    2.1042    0.0000 C   0  0  0  0  0  0
   -3.2450    2.1042    0.0000 C   0  0  0  0  0  0
   -2.8499   -1.1104    0.0000 O   0  0  0  0  0  0
   -3.4789   -0.4808    0.0000 C   0  0  0  0  0  0
   -2.5499    1.3335    0.0000 C   0  0  0  0  0  0
   -1.6795    1.5191    0.0000 C   0  0  0  0  0  0
   -1.1499    1.3335    0.0000 N   0  0  0  0  0  0
    4.0250    0.0935    0.0000 P   0  0  0  0  0  0
    4.0250    0.9835    0.0000 O   0  0  0  0  0  0
    3.1349    0.0935    0.0000 O   0  0  0  0  0  0
    4.0249   -0.7964    0.0000 O   0  0  0  0  0  0
    4.9149    0.0934    0.0000 O   0  0  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
A    2
2/1
A    3
(
A    4
)
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  14
M  SBL   1  1  14
M  SMT   1 H2N
M  SBV   1  14    0.5799    0.0000
M  SAL   2  3  15  16  17
M  SBL   2  2  14  17
M  SMT   2 (CH2)3
M  SBV   2  14   -0.5799    0.0000
M  SBV   2  17    0.6950   -0.7707
M  SAL   3  2  18  19
M  SBL   3  1  11
M  SMT   3 MeO
M  SBV   3  11    0.9350    0.2500
M  SAL   4  2  20  21
M  SBL   4  2  17  20
M  SMT   4 CHMe
M  SBV   4  17   -0.6950    0.7707
M  SBV   4  20    1.3999    0.0000
M  SAL   5  1  22
M  SBL   5  2   5  20
M  SMT   5 NH
M  SBV   5   5    0.0000   -0.8680
M  SBV   5  20   -1.3999    0.0000
M  SAL   6  5  23  24  25  26  27
M  SMT   6 H3PO4
M  END
>  <NSC>
149765

>  <STRCTYPE>
K

>  <STRC>

$$$$$
153858
  Kekule  10110113572D

 53 54  0  0  0  0             47 V2000
   -5.9189    2.6884    0.0000 O   0  0  0  0  0  0
   -4.9709    1.0395    0.0000 O   0  0  0  0  0  0
   -5.0569   -0.1124    0.0000 H   0  0  0  0  0  0
   -4.1239    3.0934    0.0000 H   0  0  0  0  0  0
   -4.0169    2.6924    0.0000 N   0  0  0  0  0  0
   -3.6659   -3.6575    0.0000 N   0  0  0  0  0  0
   -3.0909   -0.0904    0.0000 O   0  0  0  0  0  0
   -2.7019   -3.1004    0.0000 C   0  0  0  0  0  0
   -1.7519   -3.6495    0.0000 C   0  0  0  0  0  0
   -1.7519   -4.7595    0.0000 O   0  0  0  0  0  0
   -1.6809   -2.5104    0.0000 H   0  0  0  0  0  0
   -0.8009   -3.1004    0.0000 O   0  0  0  0  0  0
    0.8570   -2.9165    0.0000 O   0  0  0  0  0  0
    2.6090   -1.9434    0.0000 N   0  0  0  0  0  0
    4.6140   -1.8524    0.0000 Cl  0  0  0  0  0  0
    1.6590    2.6195    0.0000 C   0  0  0  0  0  0
    2.6090    2.0694    0.0000 C   0  0  0  0  0  0
    0.7090    2.0694    0.0000 C   0  0  0  0  0  0
   -0.2409    2.6195    0.0000 C   0  0  0  0  0  0
   -1.1909    2.0694    0.0000 C   0  0  0  0  0  0
   -2.1409    2.6195    0.0000 C   0  0  0  0  0  0
   -3.0619    2.1414    0.0000 C   0  0  0  0  0  0
    2.6090    0.9595    0.0000 C   0  0  0  0  0  0
   -3.0619    1.0395    0.0000 C   0  0  0  0  0  0
    3.7110    0.9595    0.0000 C   0  0  0  0  0  0
    4.2620    0.0045    0.0000 C   0  0  0  0  0  0
    2.0580    0.0045    0.0000 C   0  0  0  0  0  0
   -4.0169    0.4884    0.0000 C   0  0  0  0  0  0
   -4.0169   -0.7004    0.0000 C   0  0  0  0  0  0
    3.7110   -0.9495    0.0000 C   0  0  0  0  0  0
    2.6090   -0.9495    0.0000 C   0  0  0  0  0  0
   -3.0909   -1.2504    0.0000 C   0  0  0  0  0  0
   -2.1409   -0.7004    0.0000 C   0  0  0  0  0  0
   -0.8009   -1.4404    0.0000 C   0  0  0  0  0  0
    0.8690   -1.0104    0.0000 C   0  0  0  0  0  0
    1.4190   -1.9434    0.0000 C   0  0  0  0  0  0
   -4.9709    2.1414    0.0000 C   0  0  0  0  0  0
   -5.1159   -1.4965    0.0000 C   0  0  0  0  0  0
   -4.7779   -2.9134    0.0000 C   0  0  0  0  0  0
   -5.7648   -3.3994    0.0000 O   0  0  0  0  0  0
   -4.7053   -1.8158    0.0000 C   0  0  0  0  0  0
   -3.8069   -2.3065    0.0000 C   0  0  0  0  0  0
   -3.6659   -4.7375    0.0000 C   0  0  0  0  0  0
   -3.0619    3.1995    0.0000 O   0  0  0  0  0  0
   -2.1409    3.7295    0.0000 O   0  0  0  0  0  0
   -1.1883    4.2794    0.0000 C   0  0  0  0  0  0
   -1.5789    0.2725    0.0000 C   0  0  0  0  0  0
    1.6590    3.7295    0.0000 C   0  0  0  0  0  0
    2.6090   -3.0734    0.0000 C   0  0  0  0  0  0
    5.3040    0.0045    0.0000 O   0  0  0  0  0  0
    5.8539    0.9571    0.0000 C   0  0  0  0  0  0
   -0.8039    2.7395    0.0000 R   0  0  0  0  0  0
    1.1260    2.7994    0.0000 R   0  0  0  0  0  0
  1 37  2  0  0  0  0
  2 28  1  0  0  0  0
  2 37  1  0  0  0  0
 28  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 39  1  0  0  0  0
  6 43  1  0  0  0  0
 33  7  1  1  0  0  0
 32  7  1  1  0  0  0
  8 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 42  1  1  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 34 12  1  6  0  0  0
 13 36  2  0  0  0  0
 14 31  1  0  0  0  0
 14 36  1  0  0  0  0
 14 49  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  6  0  0  0
 22 24  1  0  0  0  0
 22 44  1  6  0  0  0
 23 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 38  1  6  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 47  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 45 46  1  0  0  0  0
 50 51  1  0  0  0  0
A   52
E
A   53
E
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  38
M  SBL   1  1  44
M  SMT   1 Me
M  SBV   1  44    1.0990    0.7960
M  SAL   2  3  39  40  41
M  SBL   2  1   9
M  SMT   2 Ac
M  SBV   2   9    1.1120   -0.7440
M  SAL   3  1  42
M  SBL   3  1  15
M  SMT   3 Me
M  SBV   3  15    1.1050   -0.7939
M  SAL   4  1  43
M  SBL   4  1  10
M  SMT   4 Me
M  SBV   4  10    0.0000    1.0800
M  SAL   5  1  44
M  SBL   5  1  34
M  SMT   5 OH
M  SBV   5  34    0.0000   -1.0580
M  SAL   6  2  45  46
M  SBL   6  1  32
M  SMT   6 OMe
M  SBV   6  32    0.0000   -1.1100
M  SAL   7  1  47
M  SBL   7  1  48
M  SMT   7 Me
M  SBV   7  48   -0.5620   -0.9729
M  SAL   8  1  48
M  SBL   8  1  26
M  SMT   8 Me
M  SBV   8  26    0.0000   -1.1100
M  SAL   9  1  49
M  SBL   9  1  22
M  SMT   9 Me
M  SBV   9  22    0.0000    1.1299
M  SAL  10  2  50  51
M  SBL  10  1  40
M  SMT  10 OMe
M  SBV  10  40   -1.0420    0.0000
M  END
>  <NSC>
153858

>  <STRCTYPE>
K

>  <STRC>

$$$$$
154020
  Kekule  10110113572D

 23 26  0  0  0  0             27 V2000
   -0.8060    2.6415    0.0000 N   0  0  0  0  0  0
   -0.0410    3.0835    0.0000 N   0  0  0  0  0  0
    0.7289   -1.7714    0.0000 O   0  0  0  0  0  0
    1.4429    3.0915    0.0000 N   0  0  0  0  0  0
    1.4429    0.4505    0.0000 N   0  0  0  0  0  0
    2.2070    1.7685    0.0000 N   0  0  0  0  0  0
    2.2070    2.6505    0.0000 C   0  0  0  0  0  0
    0.6789    2.6505    0.0000 C   0  0  0  0  0  0
    0.6789    1.7685    0.0000 C   0  0  0  0  0  0
    1.4429    1.3265    0.0000 C   0  0  0  0  0  0
   -0.0410    1.3185    0.0000 C   0  0  0  0  0  0
   -0.8060    1.7595    0.0000 C   0  0  0  0  0  0
   -0.0410    0.4505    0.0000 C   0  0  0  0  0  0
    1.4429   -2.2904    0.0000 C   0  0  0  0  0  0
    1.1699   -3.1294    0.0000 C   0  0  0  0  0  0
    0.2879   -3.1294    0.0000 C   0  0  0  0  0  0
    0.0149   -2.2904    0.0000 C   0  0  0  0  0  0
   -1.7420    1.5085    0.0000 N   0  0  0  0  0  0
   -0.4050   -0.9694    0.0000 O   0  0  0  0  0  0
   -0.0410    3.9615    0.0000 C   0  0  0  0  0  0
    0.2879   -4.0004    0.0000 O   0  0  0  0  0  0
    0.0149   -0.9694    0.0000 C   0  0  0  0  0  0
    1.1699   -3.9994    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  18
M  SBL   1  1  19
M  SMT   1 H2N
M  SBV   1  19    0.9360    0.2510
M  SAL   2  1  19
M  SBL   2  1  26
M  SMT   2 HO
M  SBV   2  26    0.4199    0.0000
M  SAL   3  1  20
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.0000   -0.8779
M  SAL   4  1  21
M  SBL   4  1  24
M  SMT   4 HO
M  SBV   4  24    0.0000    0.8710
M  SAL   5  1  22
M  SBL   5  2  25  26
M  SMT   5 CH2
M  SBV   5  25    0.0000   -1.3210
M  SBV   5  26   -0.4199    0.0000
M  SAL   6  1  23
M  SBL   6  1  22
M  SMT   6 OH
M  SBV   6  22    0.0000    0.8700
M  END
>  <NSC>
154020

>  <STRCTYPE>
K

>  <STRC>

$$$$$
154754
  Kekule  10110113572D

 16 17  0  0  0  0             16 V2000
   -3.7354   -1.1769    0.0000 Br  0  0  0  0  0  0
   -0.4024    0.7470    0.0000 N   0  0  0  0  0  0
   -0.4024    1.1370    0.0000 H   0  0  0  0  0  0
    0.3825   -0.5639    0.0000 N   0  0  0  0  0  0
   -1.9144    0.7500    0.0000 C   0  0  0  0  0  0
   -2.6734    0.3120    0.0000 C   0  0  0  0  0  0
   -1.1554    0.3120    0.0000 C   0  0  0  0  0  0
   -1.1554   -0.5639    0.0000 C   0  0  0  0  0  0
   -2.6734   -0.5639    0.0000 C   0  0  0  0  0  0
   -1.9144   -1.0019    0.0000 C   0  0  0  0  0  0
    0.3825    0.2940    0.0000 C   0  0  0  0  0  0
    1.1325    0.7270    0.0000 N   0  0  0  0  0  0
    1.9225    0.7270    0.0000 C   0  0  0  0  0  0
    2.3624    1.4891    0.0000 O   0  0  0  0  0  0
    3.3225    0.7270    0.0000 O   0  0  0  0  0  0
    3.7624    1.4891    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  12
M  SBL   1  2  13  14
M  SMT   1 NH
M  SBV   1  13   -0.7500   -0.4330
M  SBV   1  14    0.7899    0.0000
M  SAL   2  2  13  14
M  SBL   2  2  14  16
M  SMT   2 C(O)
M  SBV   2  14   -0.7899    0.0000
M  SBV   2  16    1.3999    0.0000
M  SAL   3  2  15  16
M  SBL   3  1  16
M  SMT   3 OMe
M  SBV   3  16   -1.3999    0.0000
M  END
>  <NSC>
154754

>  <STRCTYPE>
K

>  <STRC>

$$$$$
154890
  Kekule  10110113572D

 35 37  0  0  0  0             37 V2000
   -6.8699    2.3959    0.0000 O   0  0  0  0  0  0
   -6.5709    0.7019    0.0000 O   0  0  0  0  0  0
   -6.0499    1.6050    0.0000 C   0  0  0  0  0  0
   -6.0499    2.3959    0.0000 C   0  0  0  0  0  0
   -5.0339    0.6629    0.0000 C   0  0  0  0  0  0
   -5.1799    3.1050    0.0000 C   0  0  0  0  0  0
   -4.4899    1.6050    0.0000 C   0  0  0  0  0  0
   -4.4899    2.2869    0.0000 C   0  0  0  0  0  0
   -3.6399    0.7349    0.0000 C   0  0  0  0  0  0
   -3.8819    3.3399    0.0000 C   0  0  0  0  0  0
   -3.6399   -0.0350    0.0000 C   0  0  0  0  0  0
   -2.7999    2.3959    0.0000 C   0  0  0  0  0  0
   -2.7999    1.5549    0.0000 N   0  3  0  0  0  0
   -2.8499   -0.8750    0.0000 C   0  0  0  0  0  0
   -2.8499   -1.6150    0.0000 C   0  0  0  0  0  0
   -2.2669    0.1339    0.0000 C   0  0  0  0  0  0
   -2.2669    0.7569    0.0000 C   0  0  0  0  0  0
   -2.0599   -2.4549    0.0000 C   0  0  0  0  0  0
   -2.0599   -3.1449    0.0000 O   0  0  0  0  0  0
   -1.4809   -0.7549    0.0000 C   0  0  0  0  0  0
   -1.4809   -1.4529    0.0000 C   0  0  0  0  0  0
   -0.5959   -2.3379    0.0000 O   0  0  0  0  0  0
    4.2800    0.0249    0.0000 S   0  0  0  0  0  0
    4.2800    0.7349    0.0000 O   0  0  0  0  0  0
    4.2800   -0.8449    0.0000 O   0  0  0  0  0  0
   -7.7899    2.3959    0.0000 C   0  0  0  0  0  0
   -7.6009    0.7019    0.0000 C   0  0  0  0  0  0
   -1.4969    0.7569    0.0000 C   0  0  0  0  0  0
   -1.2899   -3.1449    0.0000 C   0  0  0  0  0  0
    0.1140   -2.3379    0.0000 C   0  0  0  0  0  0
    3.3300    0.0249    0.0000 O   0  0  0  0  0  0
    5.0400    0.0249    0.0000 C   0  0  0  0  0  0
    7.4200    0.0249    0.0000 C   0  0  0  0  0  0
    7.9799    0.9949    0.0000 O   0  5  0  0  0  0
    7.9799   -0.9449    0.0000 O   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  CHG  1  13   1
M  CHG  1  34  -1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  26
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.9199    0.0000
M  SAL   2  1  27
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    1.0299    0.0000
M  SAL   3  1  28
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24   -0.7699    0.0000
M  SAL   4  1  29
M  SBL   4  1  27
M  SMT   4 Me
M  SBV   4  27   -0.7699    0.0000
M  SAL   5  1  30
M  SBL   5  1  30
M  SMT   5 Me
M  SBV   5  30   -0.7099    0.0000
M  SAL   6  1  31
M  SBL   6  1  33
M  SMT   6 HO
M  SBV   6  33    0.9499    0.0000
M  SAL   7  1  32
M  SBL   7  2  34  35
M  SMT   7 CH2
M  SBV   7  34   -0.7599    0.0000
M  SBV   7  35    2.3799    0.0000
M  SAL   8  3  33  34  35
M  SBL   8  1  35
M  SMT   8 CO2-
M  SBV   8  35   -2.3799    0.0000
M  END
>  <NSC>
154890

>  <STRCTYPE>
K

>  <STRC>

$$$$$
155595
  Kekule  10110113572D

 22 24  0  0  0  0              6 V2000
   -0.0755    1.2650    0.0000 N   0  0  0  0  0  0
   -0.0755    1.6850    0.0000 H   0  0  0  0  0  0
    0.3594   -0.9019    0.0000 N   0  0  0  0  0  0
    0.3594   -1.3519    0.0000 H   0  0  0  0  0  0
    3.0355    1.3120    0.0000 Cl  0  0  0  0  0  0
    1.4394    1.2680    0.0000 C   0  0  0  0  0  0
    2.1994    0.8290    0.0000 C   0  0  0  0  0  0
    0.6794    0.8290    0.0000 C   0  0  0  0  0  0
    2.1994   -0.0479    0.0000 C   0  0  0  0  0  0
    0.6794   -0.0479    0.0000 C   0  0  0  0  0  0
    1.4394   -0.4869    0.0000 C   0  0  0  0  0  0
   -2.4605    1.2680    0.0000 C   0  0  0  0  0  0
   -1.7005    0.8290    0.0000 C   0  0  0  0  0  0
   -3.2204    0.8290    0.0000 C   0  0  0  0  0  0
   -0.8305    0.8290    0.0000 C   0  0  0  0  0  0
   -0.8305   -0.0519    0.0000 C   0  0  0  0  0  0
   -1.7005   -0.0479    0.0000 C   0  0  0  0  0  0
   -3.2204   -0.0479    0.0000 C   0  0  0  0  0  0
   -0.5105   -0.9019    0.0000 C   0  0  0  0  0  0
   -2.4605   -0.4869    0.0000 C   0  0  0  0  0  0
   -0.9855   -1.7249    0.0000 C   0  0  0  0  0  0
   -1.8655   -1.7250    0.0000 N   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1  2  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1 NC
M  SBV   1  23    0.4749    0.8229
M  END
>  <NSC>
155595

>  <STRCTYPE>
K

>  <STRC>

$$$$$
156215
  Kekule  10110113572D

 59 62  0  0  0  0             73 V2000
   -4.6099    1.1099    0.0000 O   0  0  0  0  0  0
   -3.8469   -0.2120    0.0000 O   0  0  0  0  0  0
   -3.0729    3.7499    0.0000 O   0  0  0  0  0  0
   -0.0399    3.2209    0.0000 H   0  0  0  0  0  0
   -0.0399    2.9099    0.0000 N   0  0  0  0  0  0
    0.6700    1.5379    0.0000 O   0  0  0  0  0  0
    1.4900    2.9099    0.0000 C   0  0  0  0  0  0
    0.6700    2.4299    0.0000 C   0  0  0  0  0  0
    2.2300    2.4599    0.0000 C   0  0  0  0  0  0
    3.0000    2.9099    0.0000 C   0  0  0  0  0  0
    3.7400    2.4599    0.0000 C   0  0  0  0  0  0
    3.7400    1.5599    0.0000 C   0  0  0  0  0  0
    3.0000    1.1399    0.0000 C   0  0  0  0  0  0
    3.0000    0.2399    0.0000 C   0  0  0  0  0  0
    2.2300   -0.2000    0.0000 C   0  0  0  0  0  0
    2.2300   -1.0700    0.0000 C   0  0  0  0  0  0
    1.4700   -1.5200    0.0000 C   0  0  0  0  0  0
    0.7000   -1.0700    0.0000 C   0  0  0  0  0  0
   -0.7999   -1.0700    0.0000 C   0  0  0  0  0  0
   -1.5699   -1.5200    0.0000 C   0  0  0  0  0  0
   -2.3099   -1.0710    0.0000 C   0  0  0  0  0  0
   -1.5699    2.9099    0.0000 C   0  0  0  0  0  0
   -0.8069    2.4689    0.0000 C   0  0  0  0  0  0
   -2.3329    2.4689    0.0000 C   0  0  0  0  0  0
   -3.0729    2.8709    0.0000 C   0  0  0  0  0  0
   -3.8369    2.4299    0.0000 C   0  0  0  0  0  0
   -0.8069    1.5879    0.0000 C   0  0  0  0  0  0
   -2.3329    1.5879    0.0000 C   0  0  0  0  0  0
   -3.8469    1.5509    0.0000 C   0  0  0  0  0  0
   -1.5699    1.1469    0.0000 C   0  0  0  0  0  0
   -3.0829    1.1099    0.0000 C   0  0  0  0  0  0
   -3.0829    0.2279    0.0000 C   0  0  0  0  0  0
   -2.3099   -0.2000    0.0000 C   0  0  0  0  0  0
   -4.6099    0.2279    0.0000 C   0  0  0  0  0  0
   -4.6269    3.0359    0.0000 C   0  0  0  0  0  0
   -1.5699    0.2689    0.0000 O   0  0  0  0  0  0
   -0.8078   -0.1709    0.0000 C   0  0  0  0  0  0
   -0.0457    0.2690    0.0000 O   0  0  0  0  0  0
   -0.8078    0.7090    0.0000 C   0  0  0  0  0  0
   -1.5699    3.7499    0.0000 O   0  0  0  0  0  0
   -1.5699   -2.4700    0.0000 C   0  0  0  0  0  0
   -1.4899   -0.2000    0.0000 C   0  0  0  0  0  0
   -0.4599   -2.1610    0.0000 O   0  0  0  0  0  0
   -0.2759   -0.1630    0.0000 O   0  0  0  0  0  0
   -0.0639    1.1589    0.0000 C   0  0  0  0  0  0
    0.7000   -0.3100    0.0000 C   0  0  0  0  0  0
    1.4170    0.2699    0.0000 O   0  0  0  0  0  0
    1.4900    3.7499    0.0000 C   0  0  0  0  0  0
    1.4700   -2.4700    0.0000 O   0  0  0  0  0  0
    2.2321   -2.9099    0.0000 C   0  0  0  0  0  0
    2.9942   -2.4699    0.0000 O   0  0  0  0  0  0
    2.2321   -3.7899    0.0000 C   0  0  0  0  0  0
    2.2100    1.5959    0.0000 O   0  0  0  0  0  0
    2.9800   -1.5030    0.0000 C   0  0  0  0  0  0
    3.7420   -1.0629    0.0000 O   0  0  0  0  0  0
    3.7460   -0.1900    0.0000 C   0  0  0  0  0  0
    4.4100   -1.5030    0.0000 O   0  0  0  0  0  0
    4.8499   -0.7408    0.0000 C   0  0  0  0  0  0
    4.4900    1.1269    0.0000 C   0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
 23  5  1  1  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 48  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 59  1  1  0  0  0
 13 14  1  0  0  0  0
 13 53  1  6  0  0  0
 14 15  1  0  0  0  0
 14 56  1  1  0  0  0
 15 16  1  0  0  0  0
 15 47  1  6  0  0  0
 16 17  1  0  0  0  0
 16 54  1  1  0  0  0
 17 18  1  0  0  0  0
 17 49  1  6  0  0  0
 18 19  1  0  0  0  0
 18 46  1  1  0  0  0
 19 20  1  0  0  0  0
 19 44  1  6  0  0  0
 20 21  1  0  0  0  0
 20 41  1  1  0  0  0
 20 43  1  6  0  0  0
 21 33  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 35  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  1  0  0  0
 33 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 54 55  2  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  1  17 SUP
M  SAL   1  1  35
M  SBL   1  1  44
M  SMT   1 Me
M  SBV   1  44    0.7899   -0.6059
M  SAL   2  4  36  37  38  39
M  SBL   2  1  50
M  SMT   2 OAc
M  SBV   2  50    0.0000    0.8779
M  SAL   3  1  40
M  SBL   3  1  38
M  SMT   3 OH
M  SBV   3  38    0.0000   -0.8399
M  SAL   4  1  41
M  SBL   4  1  33
M  SMT   4 Me
M  SBV   4  33    0.0000    0.9499
M  SAL   5  1  42
M  SBL   5  1  53
M  SMT   5 Me
M  SBV   5  53   -0.8199    0.0000
M  SAL   6  1  43
M  SBL   6  1  34
M  SMT   6 OH
M  SBV   6  34   -1.1100    0.6410
M  SAL   7  1  44
M  SBL   7  1  31
M  SMT   7 OH
M  SBV   7  31   -0.5240   -0.9070
M  SAL   8  1  45
M  SBL   8  1  46
M  SMT   8 Me
M  SBV   8  46   -0.7430    0.4289
M  SAL   9  1  46
M  SBL   9  1  29
M  SMT   9 Me
M  SBV   9  29    0.0000   -0.7599
M  SAL  10  1  47
M  SBL  10  1  23
M  SMT  10 HO
M  SBV  10  23    0.8129   -0.4699
M  SAL  11  1  48
M  SBL  11  1  12
M  SMT  11 Me
M  SBV  11  12    0.0000   -0.8399
M  SAL  12  4  49  50  51  52
M  SBL  12  1  27
M  SMT  12 OAc
M  SBV  12  27    0.0000    0.9499
M  SAL  13  1  53
M  SBL  13  1  19
M  SMT  13 HO
M  SBV  13  19    0.7899   -0.4560
M  SAL  14  2  54  55
M  SBL  14  2  25  61
M  SMT  14 C(O)
M  SBV  14  25   -0.7500    0.4329
M  SBV  14  61    1.4299    0.0000
M  SAL  15  1  56
M  SBL  15  1  21
M  SMT  15 Me
M  SBV  15  21   -0.7460    0.4299
M  SAL  16  2  57  58
M  SBL  16  1  61
M  SMT  16 OMe
M  SBV  16  61   -1.4299    0.0000
M  SAL  17  1  59
M  SBL  17  1  17
M  SMT  17 Me
M  SBV  17  17   -0.7500    0.4330
M  END
>  <NSC>
156215

>  <STRCTYPE>
K

>  <STRC>

$$$$$
157004
  Kekule  10110113572D

 25 28  0  0  0  0             19 V2000
   -3.0195    0.8714    0.0000 O   0  0  0  0  0  0
   -1.5014    0.8804    0.0000 N   0  0  0  0  0  0
    0.0315    1.7504    0.0000 O   0  0  0  0  0  0
    1.5084    0.8804    0.0000 N   0  0  0  0  0  0
    3.0114    0.8634    0.0000 O   0  0  0  0  0  0
    1.5084    1.7504    0.0000 C   0  0  0  0  0  0
    0.0315    0.8434    0.0000 C   0  0  0  0  0  0
    0.7414    0.4374    0.0000 C   0  0  0  0  0  0
   -0.7344    0.4374    0.0000 C   0  0  0  0  0  0
    0.7414   -0.4475    0.0000 C   0  0  0  0  0  0
   -0.7344   -0.4475    0.0000 C   0  0  0  0  0  0
    1.5084   -0.8895    0.0000 C   0  0  0  0  0  0
    2.2755    0.4374    0.0000 C   0  0  0  0  0  0
    2.2755   -0.4475    0.0000 C   0  0  0  0  0  0
    0.0315   -0.9275    0.0000 C   0  0  0  0  0  0
   -1.5014   -0.8895    0.0000 C   0  0  0  0  0  0
   -2.2684   -0.4475    0.0000 C   0  0  0  0  0  0
   -2.2684    0.4374    0.0000 C   0  0  0  0  0  0
   -2.0514   -1.7305    0.0000 O   0  0  0  0  0  0
   -2.4964   -0.9597    0.0000 C   0  0  0  0  0  0
   -3.3864   -0.9597    0.0000 O   0  0  0  0  0  0
   -2.0514   -0.1889    0.0000 C   0  0  0  0  0  0
   -1.9404    1.6414    0.0000 C   0  0  0  0  0  0
   -1.5014   -1.7305    0.0000 C   0  0  0  0  0  0
    1.5084   -1.7605    0.0000 C   0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  19  20  21  22
M  SBL   1  1  26
M  SMT   1 AcO
M  SBV   1  26    0.5500    0.0000
M  SAL   2  1  23
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.4389   -0.7609
M  SAL   3  1  24
M  SBL   3  2  23  26
M  SMT   3 CH2
M  SBV   3  23    0.0000    0.8410
M  SBV   3  26   -0.5500    0.0000
M  SAL   4  1  25
M  SBL   4  1  20
M  SMT   4 Me
M  SBV   4  20    0.0000    0.8710
M  END
>  <NSC>
157004

>  <STRCTYPE>
K

>  <STRC>

$$$$$
157389
  Kekule  10110113572D

 28 29  0  0  0  0             21 V2000
    0.6899    1.4419    0.0000 N   0  0  0  0  0  0
    1.0970   -0.7649    0.0000 H   0  0  0  0  0  0
    1.5310   -0.0139    0.0000 C   0  0  0  0  0  0
    2.4510   -0.0139    0.0000 C   0  0  0  0  0  0
    2.8629    0.7010    0.0000 H   0  0  0  0  0  0
    5.6749   -0.7979    0.0000 Cl  0  0  0  0  0  0
   -0.1909    1.4419    0.0000 C   0  0  0  0  0  0
   -0.6320    0.6790    0.0000 C   0  0  0  0  0  0
   -0.1909   -0.0850    0.0000 C   0  0  0  0  0  0
    0.6899   -0.0850    0.0000 C   0  0  0  0  0  0
    1.1310    0.6790    0.0000 C   0  0  0  0  0  0
    4.2249   -0.0350    0.0000 C   0  0  0  0  0  0
    4.6659   -0.7979    0.0000 C   0  0  0  0  0  0
    3.3440   -0.0350    0.0000 C   0  0  0  0  0  0
    2.9029   -0.7979    0.0000 C   0  0  0  0  0  0
    4.2249   -1.5609    0.0000 C   0  0  0  0  0  0
    3.3440   -1.5609    0.0000 C   0  0  0  0  0  0
   -4.7159   -0.8720    0.0000 N   0  0  0  0  0  0
   -5.1559   -0.1098    0.0000 C   0  0  0  0  0  0
   -6.0359   -0.1098    0.0000 C   0  0  0  0  0  0
   -3.8359   -0.8720    0.0000 C   0  0  0  0  0  0
   -3.3960   -0.1098    0.0000 C   0  0  0  0  0  0
   -4.0759   -0.8720    0.0000 C   0  0  0  0  0  0
   -3.6360   -0.1098    0.0000 C   0  0  0  0  0  0
   -2.7560   -0.1098    0.0000 C   0  0  0  0  0  0
   -2.0459   -0.8720    0.0000 C   0  0  0  0  0  0
   -1.1884   -0.6744    0.0000 C   0  0  0  0  0  0
   -0.6459   -0.8720    0.0000 N   0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  5  18  19  20  21  22
M  SBL   1  1  22
M  SMT   1 Et2N
M  SBV   1  22    0.6399    0.0000
M  SAL   2  3  23  24  25
M  SBL   2  2  22  27
M  SMT   2 (CH2)3
M  SBV   2  22   -0.6399    0.0000
M  SBV   2  27    0.7100   -0.7621
M  SAL   3  2  26  27
M  SBL   3  2  27  29
M  SMT   3 CHMe
M  SBV   3  27   -0.7100    0.7621
M  SBV   3  29    1.3999    0.0000
M  SAL   4  1  28
M  SBL   4  2  12  29
M  SMT   4 NH
M  SBV   4  12    0.4549    0.7870
M  SBV   4  29   -1.3999    0.0000
M  END
>  <NSC>
157389

>  <STRCTYPE>
K

>  <STRC>

$$$$$
157930
  Kekule  10110113572D

 23 24  0  0  0  0             16 V2000
   -2.9175   -3.3949    0.0000 Cl  0  5  0  0  0  0
   -0.0175   -0.0599    0.0000 S   0  3  0  0  0  0
   -0.0175    2.5000    0.0000 C   0  0  0  0  0  0
   -0.7835    2.0569    0.0000 C   0  0  0  0  0  0
    0.7485    2.0569    0.0000 C   0  0  0  0  0  0
    0.7485    1.1729    0.0000 C   0  0  0  0  0  0
   -0.7835    1.1729    0.0000 C   0  0  0  0  0  0
   -0.0175    0.7299    0.0000 C   0  0  0  0  0  0
    1.9624    0.3819    0.0000 C   0  0  0  0  0  0
    1.1965   -0.0599    0.0000 C   0  0  0  0  0  0
    2.7285   -0.0599    0.0000 C   0  0  0  0  0  0
    2.7285   -0.9449    0.0000 C   0  0  0  0  0  0
    1.1965   -0.9449    0.0000 C   0  0  0  0  0  0
    1.9624   -1.3870    0.0000 C   0  0  0  0  0  0
   -1.6574    0.3819    0.0000 C   0  0  0  0  0  0
   -2.4235   -0.0599    0.0000 C   0  0  0  0  0  0
   -0.8914   -0.0599    0.0000 C   0  0  0  0  0  0
   -0.8914   -0.9449    0.0000 C   0  0  0  0  0  0
   -2.4235   -0.9449    0.0000 C   0  0  0  0  0  0
   -1.6574   -1.3870    0.0000 C   0  0  0  0  0  0
   -3.2984   -1.6060    0.0000 C   0  0  0  0  0  0
   -0.0175    3.3399    0.0000 C   0  0  0  0  0  0
    3.5074   -1.3949    0.0000 C   0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  21
M  SBL   1  1  24
M  SMT   1 Me
M  SBV   1  24    0.8749    0.6610
M  SAL   2  1  22
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6    0.0000   -0.8399
M  SAL   3  1  23
M  SBL   3  1  16
M  SMT   3 Me
M  SBV   3  16   -0.7789    0.4499
M  END
>  <NSC>
157930

>  <STRCTYPE>
K

>  <STRC>

$$$$$
159935
  Kekule  10110113572D

 20 20  0  0  0  0             10 V2000
   -3.0789   -0.3194    0.0000 O   0  0  0  0  0  0
   -2.4989    1.0335    0.0000 H   0  0  0  0  0  0
   -2.5079   -0.1664    0.0000 C   0  0  0  0  0  0
   -2.5009   -1.4304    0.0000 H   0  0  0  0  0  0
   -1.9029    0.4385    0.0000 N   0  0  0  0  0  0
   -1.8729   -0.8014    0.0000 N   0  0  0  0  0  0
   -1.2379   -0.8064    0.0000 C   0  0  0  0  0  0
   -1.2379    0.4635    0.0000 C   0  0  0  0  0  0
   -0.6029   -0.1714    0.0000 C   0  0  0  0  0  0
   -0.6179    1.0835    0.0000 O   0  0  0  0  0  0
   -0.0119   -0.0124    0.0000 C   0  0  0  0  0  0
   -0.0119    0.6475    0.0000 H   0  0  0  0  0  0
    0.5970   -0.4894    0.0000 H   0  0  0  0  0  0
    0.5970    0.1505    0.0000 C   0  0  0  0  0  0
    1.1900    0.3095    0.0000 C   0  0  0  0  0  0
    1.1900    0.8705    0.0000 O   0  0  0  0  0  0
    1.8570    0.4885    0.0000 O   0  0  0  0  0  0
   -0.5729   -1.4714    0.0000 C   0  0  0  0  0  0
    2.4750    0.6535    0.0000 C   0  0  0  0  0  0
    3.1179    0.0094    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  18
M  SBL   1  1   9
M  SMT   1 Me
M  SBV   1   9   -0.6649    0.6649
M  SAL   2  2  19  20
M  SBL   2  1  19
M  SMT   2 Et
M  SBV   2  19   -0.6179   -0.1649
M  END
>  <NSC>
159935

>  <STRCTYPE>
K

>  <STRC>

$$$$$
163088
  Kekule  10110113572D

 26 29  0  0  0  0             12 V2000
   -3.9470   -4.1349    0.0000 Cl  0  5  0  0  0  0
    0.9129   -0.3050    0.0000 N   0  3  0  0  0  0
    2.7629    4.1250    0.0000 O   0  0  0  0  0  0
    4.6869    2.9949    0.0000 O   0  0  0  0  0  0
    4.6869    4.1250    0.0000 C   0  0  0  0  0  0
    2.7629    2.9849    0.0000 C   0  0  0  0  0  0
    3.7159    2.4349    0.0000 C   0  0  0  0  0  0
    1.8099    2.4349    0.0000 C   0  0  0  0  0  0
    3.7159    1.3339    0.0000 C   0  0  0  0  0  0
    1.8099    1.3339    0.0000 C   0  0  0  0  0  0
    2.7629    0.7829    0.0000 C   0  0  0  0  0  0
    0.9129    0.7960    0.0000 C   0  0  0  0  0  0
   -0.0399    1.3460    0.0000 C   0  0  0  0  0  0
   -0.9940    0.7960    0.0000 C   0  0  0  0  0  0
   -1.9470    1.3460    0.0000 C   0  0  0  0  0  0
   -2.8999    0.7960    0.0000 C   0  0  0  0  0  0
    2.8199   -0.3050    0.0000 C   0  0  0  0  0  0
   -0.9940   -0.3050    0.0000 C   0  0  0  0  0  0
   -2.8999   -0.3050    0.0000 C   0  0  0  0  0  0
    1.8659   -0.8549    0.0000 C   0  0  0  0  0  0
   -0.0399   -0.8549    0.0000 C   0  0  0  0  0  0
   -1.9470   -0.8549    0.0000 C   0  0  0  0  0  0
   -4.2670   -0.6710    0.0000 O   0  0  0  0  0  0
   -5.0446    0.1069    0.0000 C   0  0  0  0  0  0
   -2.2380   -1.9429    0.0000 O   0  0  0  0  0  0
   -3.3003   -2.2281    0.0000 C   0  0  0  0  0  0
  2 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  23  24
M  SBL   1  1  26
M  SMT   1 MeO
M  SBV   1  26    1.3670    0.3660
M  SAL   2  2  25  26
M  SBL   2  1  27
M  SMT   2 MeO
M  SBV   2  27    0.2910    1.0879
M  END
>  <NSC>
163088

>  <STRCTYPE>
K

>  <STRC>

$$$$$
163443
  Kekule  10110113572D

 30 34  0  0  0  0             25 V2000
   -3.7880   -3.6470    0.0000 N   0  0  0  0  0  0
    0.9809   -1.9959    0.0000 N   0  0  0  0  0  0
    0.9809    1.1150    0.0000 O   0  0  0  0  0  0
    0.9809    5.3559    0.0000 C   0  0  0  0  0  0
    1.9379    4.8039    0.0000 C   0  0  0  0  0  0
    0.0239    4.8039    0.0000 C   0  0  0  0  0  0
    1.9379    3.6989    0.0000 C   0  0  0  0  0  0
    0.0239    3.6989    0.0000 C   0  0  0  0  0  0
    0.9809    3.1470    0.0000 C   0  0  0  0  0  0
   -0.9250   -1.9920    0.0000 C   0  0  0  0  0  0
   -1.8810   -2.5440    0.0000 C   0  0  0  0  0  0
    0.0320   -2.5440    0.0000 C   0  0  0  0  0  0
   -2.8310   -1.9900    0.0000 C   0  0  0  0  0  0
   -3.7880   -2.5420    0.0000 C   0  0  0  0  0  0
    0.0320   -3.6519    0.0000 C   0  0  0  0  0  0
   -1.8810   -3.6489    0.0000 C   0  0  0  0  0  0
   -0.9250   -4.2010    0.0000 C   0  0  0  0  0  0
    1.9349   -3.6519    0.0000 C   0  0  0  0  0  0
    2.8919   -1.9950    0.0000 C   0  0  0  0  0  0
    3.8489   -2.5470    0.0000 C   0  0  0  0  0  0
    1.9349   -2.5470    0.0000 C   0  0  0  0  0  0
    3.8489   -3.6519    0.0000 C   0  0  0  0  0  0
    2.8919   -4.2039    0.0000 C   0  0  0  0  0  0
   -2.8310   -4.1989    0.0000 C   0  0  0  0  0  0
   -0.9250   -0.9120    0.0000 C   0  0  0  0  0  0
   -0.9250   -5.1820    0.0000 C   0  0  0  0  0  0
    0.9809    0.0549    0.0000 C   0  0  0  0  0  0
    0.9809   -0.9459    0.0000 C   0  0  0  0  0  0
    0.9809    2.1159    0.0000 C   0  0  0  0  0  0
    1.9422    2.6709    0.0000 O   0  0  0  0  0  0
  1 24  2  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  25
M  SBL   1  1  17
M  SMT   1 Me
M  SBV   1  17    0.0000   -1.0799
M  SAL   2  1  26
M  SBL   2  1  26
M  SMT   2 Me
M  SBV   2  26    0.0000    0.9809
M  SAL   3  1  27
M  SBL   3  2   6  33
M  SMT   3 CH2
M  SBV   3   6    0.0000    1.0599
M  SBV   3  33    0.0000   -1.0009
M  SAL   4  1  28
M  SBL   4  2   5  33
M  SMT   4 CH2
M  SBV   4   5    0.0000   -1.0499
M  SBV   4  33    0.0000    1.0009
M  SAL   5  2  29  30
M  SBL   5  2   7  14
M  SMT   5 C(O)
M  SBV   5   7    0.0000   -1.0010
M  SBV   5  14    0.0000    1.0310
M  END
>  <NSC>
163443

>  <STRCTYPE>
K

>  <STRC>

$$$$$
163501
  Kekule  10110113572D

 13 13  0  0  0  0             10 V2000
   -2.7895   -0.0670    0.0000 Cl  0  0  0  0  0  0
   -1.0625   -1.4699    0.0000 N   0  0  0  0  0  0
    0.0204   -1.4699    0.0000 O   0  0  0  0  0  0
    0.4424    1.5959    0.0000 H   0  0  0  0  0  0
    1.2504   -0.9570    0.0000 H   0  0  0  0  0  0
    1.1554    0.3610    0.0000 C   0  0  0  0  0  0
   -0.5215    0.1969    0.0000 C   0  0  0  0  0  0
    0.3554   -0.4399    0.0000 C   0  0  0  0  0  0
   -1.3975   -0.4399    0.0000 C   0  0  0  0  0  0
    1.4774    1.5619    0.0000 N   0  0  0  0  0  0
    1.9544   -0.0999    0.0000 C   0  0  0  0  0  0
    2.8895    0.4402    0.0000 O   0  0  0  0  0  0
    1.9547   -1.1799    0.0000 O   0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  6  4  1  1  0  0  0
  8  5  1  6  0  0  0
  8  6  1  1  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  10
M  SBL   1  1   8
M  SMT   1 NH2
M  SBV   1   8   -0.3220   -1.2009
M  SAL   2  3  11  12  13
M  SBL   2  1   9
M  SMT   2 CO2H
M  SBV   2   9   -0.7990    0.4610
M  END
>  <NSC>
163501

>  <STRCTYPE>
K

>  <STRC>

$$$$$
164909
  Kekule  10110113572D

 26 28  0  0  0  0             21 V2000
   -0.4740   -0.6445    0.0000 Sn  0  0  0  0  0  0
   -0.4740    3.5454    0.0000 C   0  0  0  0  0  0
   -1.4300    2.9934    0.0000 C   0  0  0  0  0  0
    0.4820    2.9934    0.0000 C   0  0  0  0  0  0
    0.4820    1.8894    0.0000 C   0  0  0  0  0  0
   -1.4300    1.8894    0.0000 C   0  0  0  0  0  0
   -0.4740    1.3374    0.0000 C   0  0  0  0  0  0
    3.5679   -0.0925    0.0000 C   0  0  0  0  0  0
    4.5240   -0.6455    0.0000 C   0  0  0  0  0  0
    2.6119   -0.6455    0.0000 C   0  0  0  0  0  0
    4.5240   -1.7495    0.0000 C   0  0  0  0  0  0
    2.6119   -1.7495    0.0000 C   0  0  0  0  0  0
    3.5679   -2.3015    0.0000 C   0  0  0  0  0  0
   -3.8240   -0.0925    0.0000 C   0  0  0  0  0  0
   -2.8680   -0.6445    0.0000 C   0  0  0  0  0  0
   -4.7800   -0.6445    0.0000 C   0  0  0  0  0  0
   -2.8680   -1.7495    0.0000 C   0  0  0  0  0  0
   -4.7800   -1.7495    0.0000 C   0  0  0  0  0  0
   -3.8240   -2.3015    0.0000 C   0  0  0  0  0  0
   -1.8640   -0.6445    0.0000 C   0  0  0  0  0  0
   -0.4740    0.2754    0.0000 C   0  0  0  0  0  0
   -0.4740   -1.7745    0.0000 O   0  0  0  0  0  0
    0.4872   -2.3294    0.0000 C   0  0  0  0  0  0
    1.4485   -1.7744    0.0000 O   0  0  0  0  0  0
    0.4872   -3.4394    0.0000 C   0  0  0  0  0  0
    0.4279   -0.6445    0.0000 C   0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  20
M  SBL   1  2   1  22
M  SMT   1 CH2
M  SBV   1   1    1.3899    0.0000
M  SBV   1  22   -1.0039    0.0000
M  SAL   2  1  21
M  SBL   2  2   2  11
M  SMT   2 CH2
M  SBV   2   2    0.0000   -0.9200
M  SBV   2  11    0.0000    1.0619
M  SAL   3  4  22  23  24  25
M  SBL   3  1   3
M  SMT   3 OAc
M  SBV   3   3    0.0000    1.1299
M  SAL   4  1  26
M  SBL   4  2   4  16
M  SMT   4 CH2
M  SBV   4   4   -0.9020    0.0000
M  SBV   4  16    2.1840   -0.0009
M  END
>  <NSC>
164909

>  <STRCTYPE>
K

>  <STRC>

$$$$$
164914
  Kekule  10110113572D

 23 23  0  0  0  0             48 V2000
   -4.1190    0.9050    0.0000 Cl  0  0  0  0  0  0
   -4.1080   -1.7619    0.0000 Cl  0  0  0  0  0  0
    0.1689   -1.5699    0.0000 Cl  0  0  0  0  0  0
   -1.8030    0.6720    0.0000 C   0  0  0  0  0  0
   -2.7590    0.1199    0.0000 C   0  0  0  0  0  0
   -0.8470    0.1199    0.0000 C   0  0  0  0  0  0
   -0.8470   -0.9839    0.0000 C   0  0  0  0  0  0
   -2.7590   -0.9839    0.0000 C   0  0  0  0  0  0
   -1.8030   -1.5349    0.0000 C   0  0  0  0  0  0
    0.0630    1.7560    0.0000 O   0  0  0  0  0  0
    0.0629    0.6460    0.0000 Sn  0  5  0  0  0  0
    0.3829    1.6959    0.0000 C   0  0  0  0  0  0
    0.3829   -0.3649    0.0000 C   0  0  0  0  0  0
    1.4159    0.6460    0.0000 C   0  0  0  0  0  0
    1.9709    1.6072    0.0000 C   0  0  0  0  0  0
    3.0809    1.6072    0.0000 C   0  0  0  0  0  0
    1.7029   -0.3649    0.0000 C   0  0  0  0  0  0
    2.2579    0.5962    0.0000 C   0  0  0  0  0  0
    1.7029    1.6959    0.0000 C   0  0  0  0  0  0
    2.2579    2.6572    0.0000 C   0  0  0  0  0  0
    3.8159    0.6460    0.0000 C   0  0  0  0  0  0
    4.1829   -0.3649    0.0000 C   0  0  0  0  0  0
    4.1829    1.6959    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  1  11  -1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  2  10  11
M  SBL   1  4   8  12  13  14
M  SMT   1 OSn
M  SBV   1   8   -0.9100   -1.6360
M  SBV   1  12    0.3199    1.0499
M  SBV   1  13    0.3199   -1.0110
M  SBV   1  14    1.3529    0.0000
M  SAL   2  1  12
M  SBL   2  2  12  15
M  SMT   2 CH2
M  SBV   2  12   -0.3199   -1.0499
M  SBV   2  15    1.3199    0.0000
M  SAL   3  1  13
M  SBL   3  2  13  16
M  SMT   3 CH2
M  SBV   3  13   -0.3199    1.0110
M  SBV   3  16    1.3199    0.0000
M  SAL   4  3  14  15  16
M  SBL   4  2  14  19
M  SMT   4 (CH2)3
M  SBV   4  14   -1.3529    0.0000
M  SBV   4  19    0.7350   -0.9612
M  SAL   5  2  17  18
M  SBL   5  2  16  21
M  SMT   5 (CH2)2
M  SBV   5  16   -1.3199    0.0000
M  SBV   5  21    1.9250   -0.9612
M  SAL   6  2  19  20
M  SBL   6  2  15  23
M  SMT   6 (CH2)2
M  SBV   6  15   -1.3199    0.0000
M  SBV   6  23    1.9250   -0.9612
M  SAL   7  1  21
M  SBL   7  1  19
M  SMT   7 Me
M  SBV   7  19   -0.7350    0.9612
M  SAL   8  1  22
M  SBL   8  1  21
M  SMT   8 Me
M  SBV   8  21   -1.9250    0.9612
M  SAL   9  1  23
M  SBL   9  1  23
M  SMT   9 Me
M  SBV   9  23   -1.9250    0.9612
M  END
>  <NSC>
164914

>  <STRCTYPE>
K

>  <STRC>

$$$$$
165563
  Kekule  10110113572D

 43 47  0  0  0  0             51 V2000
   -6.0454    0.3265    0.0000 O   0  0  0  0  0  0
   -3.1784   -2.4444    0.0000 H   0  0  0  0  0  0
   -2.2224   -0.8044    0.0000 H   0  0  0  0  0  0
   -1.2624   -2.4444    0.0000 H   0  0  0  0  0  0
   -1.1064    1.2255    0.0000 O   0  0  0  0  0  0
   -0.3104   -0.8044    0.0000 H   0  0  0  0  0  0
   -0.3064   -1.9144    0.0000 O   0  0  0  0  0  0
    1.4715    0.2155    0.0000 O   0  0  0  0  0  0
    1.5615   -1.8884    0.0000 O   0  0  0  0  0  0
   -1.2664    1.9855    0.0000 C   0  0  0  0  0  0
   -0.3104    1.4335    0.0000 C   0  0  0  0  0  0
   -2.2224    1.4335    0.0000 C   0  0  0  0  0  0
   -0.3104    0.3295    0.0000 C   0  0  0  0  0  0
   -2.2224    0.3295    0.0000 C   0  0  0  0  0  0
   -1.2664   -0.2224    0.0000 C   0  0  0  0  0  0
   -1.7374    0.5945    0.0000 C   0  0  0  0  0  0
    0.6495   -0.2584    0.0000 C   0  0  0  0  0  0
   -3.1784   -0.2244    0.0000 C   0  0  0  0  0  0
   -4.1344    0.3274    0.0000 C   0  0  0  0  0  0
   -5.0904   -0.2244    0.0000 C   0  0  0  0  0  0
    0.6495   -1.3624    0.0000 C   0  0  0  0  0  0
   -1.2624   -1.3624    0.0000 C   0  0  0  0  0  0
   -3.1784   -1.3285    0.0000 C   0  0  0  0  0  0
   -5.0904   -1.3285    0.0000 C   0  0  0  0  0  0
   -2.2224   -1.8805    0.0000 C   0  0  0  0  0  0
   -4.1344   -1.8805    0.0000 C   0  0  0  0  0  0
   -6.1864   -1.9614    0.0000 O   0  0  0  0  0  0
   -4.1344   -3.0255    0.0000 C   0  0  0  0  0  0
   -3.3014    2.0564    0.0000 O   0  0  0  0  0  0
   -3.1784    0.8855    0.0000 C   0  0  0  0  0  0
   -1.2664    3.0955    0.0000 O   0  0  0  0  0  0
    0.6585    1.9935    0.0000 C   0  0  0  0  0  0
    1.6200    1.4389    0.0000 O   0  0  0  0  0  0
    2.1315    0.2155    0.0000 C   0  0  0  0  0  0
    2.6864    1.1767    0.0000 O   0  0  0  0  0  0
    2.3985    1.9935    0.0000 O   0  0  0  0  0  0
    2.9534    2.9547    0.0000 C   0  0  0  0  0  0
    3.7615    0.2155    0.0000 C   0  0  0  0  0  0
    4.9215    0.2155    0.0000 C   0  0  0  0  0  0
    5.4764    1.1767    0.0000 C   0  0  0  0  0  0
    6.5864    1.1767    0.0000 C   0  0  0  0  0  0
    4.9215    2.1380    0.0000 C   0  0  0  0  0  0
    4.9215   -0.9444    0.0000 C   0  0  0  0  0  0
  1 20  2  0  0  0  0
 23  2  1  6  0  0  0
 14  3  1  6  0  0  0
 22  4  1  1  0  0  0
 11  5  1  1  0  0  0
  5 16  1  1  0  0  0
 13  6  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 17  8  1  1  0  0  0
  8 34  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 11 13  1  0  0  0  0
 11 32  1  6  0  0  0
 12 14  1  0  0  0  0
 12 29  1  1  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  1  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  27
M  SBL   1  1  36
M  SMT   1 HO
M  SBV   1  36    1.0960    0.6329
M  SAL   2  1  28
M  SBL   2  1  37
M  SMT   2 Me
M  SBV   2  37    0.0000    1.1449
M  SAL   3  1  29
M  SBL   3  1  19
M  SMT   3 HO
M  SBV   3  19    1.0790   -0.6230
M  SAL   4  1  30
M  SBL   4  1  29
M  SMT   4 Me
M  SBV   4  29    0.0000   -1.1100
M  SAL   5  1  31
M  SBL   5  1  15
M  SMT   5 OH
M  SBV   5  15    0.0000   -1.1100
M  SAL   6  2  32  33
M  SBL   6  2  17  39
M  SMT   6 C(O)
M  SBV   6  17   -0.9689   -0.5600
M  SBV   6  39    1.7400    0.0000
M  SAL   7  2  34  35
M  SBL   7  2  11  41
M  SMT   7 C(O)
M  SBV   7  11   -0.6599    0.0000
M  SBV   7  41    1.6300    0.0000
M  SAL   8  2  36  37
M  SBL   8  1  39
M  SMT   8 OMe
M  SBV   8  39   -1.7400    0.0000
M  SAL   9  1  38
M  SBL   9  2  41  43
M  SMT   9 CH
M  SBV   9  41   -1.6300    0.0000
M  SBV   9  43    1.1599    0.0000
M  SAL  10  4  39  40  41  42
M  SBL  10  2  43  45
M  SMT  10 CPr~i
M  SBV  10  43   -1.1599    0.0000
M  SBV  10  45    0.0000   -1.1599
M  SAL  11  1  43
M  SBL  11  1  45
M  SMT  11 CH3
M  SBV  11  45    0.0000    1.1599
M  END
>  <NSC>
165563

>  <STRCTYPE>
K

>  <STRC>

$$$$$
165897
  Kekule  10110113572D

 19 20  0  0  0  0             19 V2000
    0.6105    0.5449    0.0000 N   0  0  0  0  0  0
   -1.2954    0.5729    0.0000 C   0  0  0  0  0  0
   -2.2514    0.0209    0.0000 C   0  0  0  0  0  0
   -0.3394    0.0209    0.0000 C   0  0  0  0  0  0
   -0.3394   -1.0830    0.0000 C   0  0  0  0  0  0
   -2.2514   -1.0830    0.0000 C   0  0  0  0  0  0
    0.6105   -1.6630    0.0000 C   0  0  0  0  0  0
    1.5665   -0.0070    0.0000 C   0  0  0  0  0  0
    1.5665   -1.1110    0.0000 C   0  0  0  0  0  0
   -1.2954   -1.6340    0.0000 C   0  0  0  0  0  0
   -3.5664   -1.4350    0.0000 O   0  0  0  0  0  0
   -4.3511   -0.6499    0.0000 C   0  0  0  0  0  0
    0.6105    1.7029    0.0000 C   0  0  0  0  0  0
    1.5717    2.2579    0.0000 O   0  0  0  0  0  0
    2.3305    1.7029    0.0000 S   0  0  0  0  0  0
    2.8854    2.6642    0.0000 C   0  0  0  0  0  0
    3.9954    2.6642    0.0000 C   0  0  0  0  0  0
    2.4855    0.5239    0.0000 C   0  0  0  0  0  0
    3.4469   -0.0306    0.0000 N   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  3  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  11  12
M  SBL   1  1  11
M  SMT   1 MeO
M  SBV   1  11    1.3149    0.3520
M  SAL   2  2  13  14
M  SBL   2  2   3  17
M  SMT   2 C(O)
M  SBV   2   3    0.0000   -1.1580
M  SBV   2  17    1.7199    0.0000
M  SAL   3  3  15  16  17
M  SBL   3  1  17
M  SMT   3 SEt
M  SBV   3  17   -1.7199    0.0000
M  SAL   4  2  18  19
M  SBL   4  1  14
M  SMT   4 CN
M  SBV   4  14   -0.9190   -0.5310
M  END
>  <NSC>
165897

>  <STRCTYPE>
K

>  <STRC>

$$$$$
166381
  Kekule  10110113572D

 27 30  0  0  0  0             30 V2000
   -0.3224   -1.0889    0.0000 O   0  0  0  0  0  0
   -0.3224   -4.2989    0.0000 S   0  0  0  0  0  0
    1.6324    4.2430    0.0000 N   0  0  0  0  0  0
    1.6324    2.0380    0.0000 N   0  0  0  0  0  0
    2.5865    3.6910    0.0000 C   0  0  0  0  0  0
    2.5865    2.5890    0.0000 C   0  0  0  0  0  0
    0.6775    3.6910    0.0000 C   0  0  0  0  0  0
    0.6775    2.5890    0.0000 C   0  0  0  0  0  0
    1.6324   -2.0879    0.0000 C   0  0  0  0  0  0
    2.5865   -2.6389    0.0000 C   0  0  0  0  0  0
    0.6324   -2.6449    0.0000 C   0  0  0  0  0  0
   -0.3224   -2.0939    0.0000 C   0  0  0  0  0  0
   -1.2774   -2.6449    0.0000 C   0  0  0  0  0  0
   -2.2314   -2.0939    0.0000 C   0  0  0  0  0  0
   -3.1864   -2.6449    0.0000 C   0  0  0  0  0  0
    2.5865   -3.7410    0.0000 C   0  0  0  0  0  0
    0.6324   -3.7479    0.0000 C   0  0  0  0  0  0
   -1.2774   -3.7479    0.0000 C   0  0  0  0  0  0
   -3.1864   -3.7479    0.0000 C   0  0  0  0  0  0
    1.6324   -4.2929    0.0000 C   0  0  0  0  0  0
   -2.2314   -4.2989    0.0000 C   0  0  0  0  0  0
    1.6324    0.9730    0.0000 C   0  0  0  0  0  0
    1.6324   -0.0269    0.0000 C   0  0  0  0  0  0
    1.6324   -1.0879    0.0000 N   0  0  0  0  0  0
    1.6324    5.2430    0.0000 C   0  0  0  0  0  0
    1.6324   -5.2810    0.0000 C   0  0  0  0  0  0
    2.9724   -5.2810    0.0000 O   0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  22
M  SBL   1  2   9  28
M  SMT   1 CH2
M  SBV   1   9    0.0000    1.0649
M  SBV   1  28    0.0000   -1.0000
M  SAL   2  1  23
M  SBL   2  2  28  29
M  SMT   2 CH2
M  SBV   2  28    0.0000    1.0000
M  SBV   2  29    0.0000   -1.0610
M  SAL   3  1  24
M  SBL   3  2  14  29
M  SMT   3 NH
M  SBV   3  14    0.0000   -1.0000
M  SBV   3  29    0.0000    1.0610
M  SAL   4  1  25
M  SBL   4  1   6
M  SMT   4 Me
M  SBV   4   6    0.0000   -1.0000
M  SAL   5  1  26
M  SBL   5  2  27  30
M  SMT   5 CH2
M  SBV   5  27    0.0000    0.9880
M  SBV   5  30    1.3399    0.0000
M  SAL   6  1  27
M  SBL   6  1  30
M  SMT   6 OH
M  SBV   6  30   -1.3399    0.0000
M  END
>  <NSC>
166381

>  <STRCTYPE>
K

>  <STRC>

$$$$$
166454
  Kekule  10110113572D

 36 37  0  0  0  0             38 V2000
  -10.8149   -2.1945    0.0000 C   0  0  0  0  0  0
  -10.8149   -2.9795    0.0000 C   0  0  0  0  0  0
   -9.8449   -1.0045    0.0000 C   0  0  0  0  0  0
   -9.5959   -4.0595    0.0000 C   0  0  0  0  0  0
   -8.9349   -2.1345    0.0000 C   0  0  0  0  0  0
   -8.9349   -2.9145    0.0000 C   0  0  0  0  0  0
   -8.2150   -0.8875    0.0000 N   0  3  0  0  0  0
   -8.0050   -4.0045    0.0000 C   0  0  0  0  0  0
   -7.0650   -2.0045    0.0000 C   0  0  0  0  0  0
   -7.0650   -2.9765    0.0000 C   0  0  0  0  0  0
    3.4749   -2.3575    0.0000 C   0  0  0  0  0  0
    3.4749   -3.3325    0.0000 C   0  0  0  0  0  0
    4.4449   -1.3575    0.0000 N   0  3  0  0  0  0
    4.4149   -4.3275    0.0000 C   0  0  0  0  0  0
    5.1240   -3.1005    0.0000 C   0  0  0  0  0  0
    5.1240   -2.4455    0.0000 C   0  0  0  0  0  0
    6.4449   -4.3575    0.0000 C   0  0  0  0  0  0
    5.9089   -1.0845    0.0000 C   0  0  0  0  0  0
    7.2249   -2.3875    0.0000 C   0  0  0  0  0  0
    7.2249   -3.3295    0.0000 C   0  0  0  0  0  0
    9.0950   -2.1055    0.0000 R   0  0  0  0  0  0
   11.1250   -2.6055    0.0000 Cl  0  5  0  0  0  0
   -8.2150    0.9524    0.0000 C   0  0  0  0  0  0
   -8.0050   -4.9145    0.0000 N   0  0  0  0  0  0
   -6.6849    0.9524    0.0000 C   0  0  0  0  0  0
   -5.9900    2.1562    0.0000 C   0  0  0  0  0  0
   -4.6000    2.1562    0.0000 C   0  0  0  0  0  0
   -3.9050    3.3600    0.0000 C   0  0  0  0  0  0
   -2.5150    3.3600    0.0000 C   0  0  0  0  0  0
   -1.8200    4.5637    0.0000 C   0  0  0  0  0  0
   -0.4300    4.5637    0.0000 C   0  0  0  0  0  0
    0.2649    5.7675    0.0000 C   0  0  0  0  0  0
   -6.1549   -2.0045    0.0000 C   0  0  0  0  0  0
    2.3550   -2.3575    0.0000 C   0  0  0  0  0  0
    4.4449    0.9524    0.0000 C   0  0  0  0  0  0
    4.4149   -5.2675    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  1   7   1
M  CHG  1  13   1
A   21
2
M  CHG  1  22  -1
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  23
M  SBL   1  2  10  29
M  SMT   1 CH2
M  SBV   1  10    0.0000   -1.8400
M  SBV   1  29    1.5299    0.0000
M  SAL   2  1  24
M  SBL   2  1  12
M  SMT   2 NH2
M  SBV   2  12    0.0000    0.9099
M  SAL   3  8  25  26  27  28  29  30  31  32
M  SBL   3  2  29  37
M  SMT   3 (CH2)8
M  SBV   3  29   -1.5299    0.0000
M  SBV   3  37    4.1800   -4.8151
M  SAL   4  1  33
M  SBL   4  1  14
M  SMT   4 Me
M  SBV   4  14   -0.9099    0.0000
M  SAL   5  1  34
M  SBL   5  1  17
M  SMT   5 Me
M  SBV   5  17    1.1200    0.0000
M  SAL   6  1  35
M  SBL   6  2  20  37
M  SMT   6 CH2
M  SBV   6  20    0.0000   -2.3100
M  SBV   6  37   -4.1800    4.8151
M  SAL   7  1  36
M  SBL   7  1  22
M  SMT   7 NH2
M  SBV   7  22    0.0000    0.9399
M  END
>  <NSC>
166454

>  <STRCTYPE>
K

>  <STRC>

$$$$$
166464
  Kekule  10110113572D

 13 13  0  0  0  0             21 V2000
    3.9235    1.1130    0.0000 Cl  0  0  0  0  0  0
   -1.2294    1.1370    0.0000 C   0  0  0  0  0  0
   -0.2754    0.5860    0.0000 C   0  0  0  0  0  0
   -2.1844    0.5860    0.0000 C   0  0  0  0  0  0
   -0.2754   -0.5160    0.0000 C   0  0  0  0  0  0
   -2.1844   -0.5160    0.0000 C   0  0  0  0  0  0
   -1.2294   -1.0669    0.0000 C   0  0  0  0  0  0
   -3.4984   -0.8679    0.0000 S   0  0  0  0  0  0
   -4.2762   -0.0901    0.0000 C   0  0  0  0  0  0
    0.6365    1.1130    0.0000 N   0  0  0  0  0  0
    1.5935    1.1130    0.0000 C   0  0  0  0  0  0
    2.1434    2.0656    0.0000 O   0  0  0  0  0  0
    2.5235    1.1130    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2   8   9
M  SBL   1  1   9
M  SMT   1 MeS
M  SBV   1   9    1.3139    0.3519
M  SAL   2  1  10
M  SBL   2  2   5  11
M  SMT   2 NH
M  SBV   2   5   -0.9120   -0.5269
M  SBV   2  11    0.9570    0.0000
M  SAL   3  2  11  12
M  SBL   3  2  11  13
M  SMT   3 CO
M  SBV   3  11   -0.9570    0.0000
M  SBV   3  13    0.9300    0.0000
M  SAL   4  1  13
M  SBL   4  2   1  13
M  SMT   4 CH2
M  SBV   4   1    1.3999    0.0000
M  SBV   4  13   -0.9300    0.0000
M  END
>  <NSC>
166464

>  <STRCTYPE>
K

>  <STRC>

$$$$$
168221
  Kekule  10110113572D

 20 22  0  0  0  0             16 V2000
   -0.8074   -0.1592    0.0000 N   0  0  0  0  0  0
   -0.8074   -2.3642    0.0000 S   0  0  0  0  0  0
    2.0815   -1.8412    0.0000 N   0  0  0  0  0  0
    1.1275   -0.1882    0.0000 C   0  0  0  0  0  0
    0.1475   -0.7102    0.0000 C   0  0  0  0  0  0
    2.0815   -0.7392    0.0000 C   0  0  0  0  0  0
    0.1475   -1.8132    0.0000 C   0  0  0  0  0  0
    1.1275   -2.3932    0.0000 C   0  0  0  0  0  0
   -2.7074   -0.1592    0.0000 C   0  0  0  0  0  0
   -1.7524   -0.7102    0.0000 C   0  0  0  0  0  0
   -3.6624   -0.7102    0.0000 C   0  0  0  0  0  0
   -1.7524   -1.8132    0.0000 C   0  0  0  0  0  0
   -3.6624   -1.8132    0.0000 C   0  0  0  0  0  0
   -2.7074   -2.3642    0.0000 C   0  0  0  0  0  0
   -0.8074    0.9707    0.0000 C   0  0  0  0  0  0
    0.5125    0.9707    0.0000 C   0  0  0  0  0  0
    1.8125    0.9707    0.0000 O   0  0  0  0  0  0
    2.3674    1.9319    0.0000 C   0  0  0  0  0  0
    3.4774    1.9320    0.0000 O   0  0  0  0  0  0
    1.8125    2.8932    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  15
M  SBL   1  2   3  18
M  SMT   1 CH2
M  SBV   1   3    0.0000   -1.1299
M  SBV   1  18    1.3199    0.0000
M  SAL   2  1  16
M  SBL   2  2  18  19
M  SMT   2 CH2
M  SBV   2  18   -1.3199    0.0000
M  SBV   2  19    1.2999    0.0000
M  SAL   3  4  17  18  19  20
M  SBL   3  1  19
M  SMT   3 OAc
M  SBV   3  19   -1.2999    0.0000
M  END
>  <NSC>
168221

>  <STRCTYPE>
K

>  <STRC>

$$$$$
168415
  Kekule  10110113572D

 21 22  0  0  0  0             23 V2000
    0.1535    0.7774    0.0000 O   0  0  0  0  0  0
    1.1035   -0.8955    0.0000 N   0  0  0  0  0  0
    2.9045    0.7264    0.0000 C   0  0  0  0  0  0
   -1.7464    0.7574    0.0000 C   0  0  0  0  0  0
   -2.7004    0.2064    0.0000 C   0  0  0  0  0  0
   -0.7924    0.2064    0.0000 C   0  0  0  0  0  0
   -0.7924   -0.8955    0.0000 C   0  0  0  0  0  0
   -2.7004   -0.8955    0.0000 C   0  0  0  0  0  0
   -1.7464   -1.4464    0.0000 C   0  0  0  0  0  0
    1.1035    0.1774    0.0000 C   0  0  0  0  0  0
   -3.8944    1.0455    0.0000 C   0  0  0  0  0  0
   -3.8894   -1.7374    0.0000 C   0  0  0  0  0  0
    2.0545    0.7264    0.0000 C   0  0  0  0  0  0
    2.9045    1.7264    0.0000 C   0  0  0  0  0  0
    1.8045    1.7264    0.0000 F   0  0  0  0  0  0
    4.0044    1.7264    0.0000 F   0  0  0  0  0  0
    2.9045    2.8264    0.0000 F   0  0  0  0  0  0
    3.4255    0.7264    0.0000 C   0  0  0  0  0  0
    3.4254    1.8264    0.0000 F   0  0  0  0  0  0
    4.5254    0.7265    0.0000 F   0  0  0  0  0  0
    3.4254   -0.3735    0.0000 F   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  11
M  SBL   1  1  11
M  SMT   1 Me
M  SBV   1  11    1.1939   -0.8390
M  SAL   2  1  12
M  SBL   2  1  15
M  SMT   2 Me
M  SBV   2  15    1.1889    0.8419
M  SAL   3  1  13
M  SBL   3  2   5  16
M  SMT   3 CH
M  SBV   3   5    0.8499    0.0000
M  SBV   3  16   -0.9509   -0.5489
M  SAL   4  4  14  15  16  17
M  SBL   4  1   6
M  SMT   4 CF3
M  SBV   4   6    0.0000   -1.0000
M  SAL   5  4  18  19  20  21
M  SBL   5  1   7
M  SMT   5 CF3
M  SBV   5   7   -0.5210    0.0000
M  END
>  <NSC>
168415

>  <STRCTYPE>
K

>  <STRC>

$$$$$
168597
  Kekule  10110113572D

 14 13  0  0  0  0             40 V2000
   -3.5449   -0.5049    0.0000 C   0  0  0  0  0  0
   -2.7849   -0.5049    0.0000 C   0  0  0  0  0  0
   -2.2850    0.3610    0.0000 C   0  0  0  0  0  0
   -1.2850    0.3610    0.0000 C   0  0  0  0  0  0
   -0.4050    0.5450    0.0000 C   0  0  0  0  0  0
   -0.4050   -0.5049    0.0000 Pb  0  0  0  0  0  0
    0.2964    0.2077    0.0000 Cl  0  0  0  0  0  0
    0.9149    0.5450    0.0000 C   0  0  0  0  0  0
    1.4149    1.4110    0.0000 C   0  0  0  0  0  0
    1.2549   -0.5049    0.0000 C   0  0  0  0  0  0
    1.7549    0.3610    0.0000 C   0  0  0  0  0  0
    2.7549    0.3610    0.0000 C   0  0  0  0  0  0
    3.3949    0.5450    0.0000 C   0  0  0  0  0  0
    3.6849   -0.5049    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1   1
M  SBL   1  1   1
M  SMT   1 Me
M  SBV   1   1    0.7599    0.0000
M  SAL   2  3   2   3   4
M  SBL   2  2   1   4
M  SMT   2 (CH2)3
M  SBV   2   1   -0.7599    0.0000
M  SBV   2   4    0.8800   -0.8660
M  SAL   3  1   5
M  SBL   3  2   5   6
M  SMT   3 CH2
M  SBV   3   5    0.0000   -1.0499
M  SBV   3   6    1.3199    0.0000
M  SAL   4  2   6   7
M  SBL   4  3   4   5   8
M  SMT   4 PbCl
M  SBV   4   4   -0.8800    0.8660
M  SBV   4   5    0.0000    1.0499
M  SBV   4   8    1.6599    0.0000
M  SAL   5  2   8   9
M  SBL   5  2   6  10
M  SMT   5 (CH2)2
M  SBV   5   6   -1.3199    0.0000
M  SBV   5  10    1.9800   -0.8660
M  SAL   6  3  10  11  12
M  SBL   6  2   8  13
M  SMT   6 (CH2)3
M  SBV   6   8   -1.6599    0.0000
M  SBV   6  13    0.9300   -0.8660
M  SAL   7  1  13
M  SBL   7  1  10
M  SMT   7 Me
M  SBV   7  10   -1.9800    0.8660
M  SAL   8  1  14
M  SBL   8  1  13
M  SMT   8 Me
M  SBV   8  13   -0.9300    0.8660
M  END
>  <NSC>
168597

>  <STRCTYPE>
K

>  <STRC>

$$$$$
169543
  Kekule  10110113572D

 15 15  0  0  0  0             20 V2000
   -1.6079    0.2467    0.0000 S   0  0  0  0  0  0
    0.8220    1.5597    0.0000 N   0  0  0  0  0  0
   -2.1609    1.9477    0.0000 C   0  0  0  0  0  0
   -3.0549    1.2977    0.0000 C   0  0  0  0  0  0
   -1.2669    1.2977    0.0000 C   0  0  0  0  0  0
   -2.7139    0.2467    0.0000 C   0  0  0  0  0  0
   -3.6549   -0.6942    0.0000 N   0  0  0  0  0  0
   -4.7175   -0.4095    0.0000 O   0  0  0  0  0  0
   -3.3703   -1.7567    0.0000 O   0  0  0  0  0  0
   -0.2889    1.5597    0.0000 C   0  0  0  0  0  0
    1.4830    1.5597    0.0000 N   0  0  0  0  0  0
    2.4130    1.5597    0.0000 C   0  0  0  0  0  0
    2.9629    2.5123    0.0000 S   0  0  0  0  0  0
    2.9629    0.6071    0.0000 N   0  0  0  0  0  0
    4.0629    0.6071    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3   7   8   9
M  SBL   1  1   9
M  SMT   1 O2N
M  SBV   1   9    0.9409    0.9410
M  SAL   2  1  10
M  SBL   2  2   3   8
M  SMT   2 CH
M  SBV   2   3    1.1109    0.0000
M  SBV   2   8   -0.9780   -0.2620
M  SAL   3  1  11
M  SBL   3  2   4  12
M  SMT   3 NH
M  SBV   3   4   -0.6610    0.0000
M  SBV   3  12    0.9300    0.0000
M  SAL   4  4  12  13  14  15
M  SBL   4  1  12
M  SMT   4 CSNHMe
M  SBV   4  12   -0.9300    0.0000
M  END
>  <NSC>
169543

>  <STRCTYPE>
K

>  <STRC>

$$$$$
169600
  Kekule  10110113572D

 24 26  0  0  0  0             23 V2000
    0.3954   -2.3337    0.0000 Br  0  0  0  0  0  0
    2.2184   -1.2187    0.0000 O   0  0  0  0  0  0
    1.3495    2.5892    0.0000 C   0  0  0  0  0  0
    0.3954    2.0382    0.0000 C   0  0  0  0  0  0
    2.3045    2.0382    0.0000 C   0  0  0  0  0  0
    2.3045    0.9362    0.0000 C   0  0  0  0  0  0
    0.3954    0.9362    0.0000 C   0  0  0  0  0  0
    1.3495    0.3852    0.0000 C   0  0  0  0  0  0
   -0.5585    0.3852    0.0000 C   0  0  0  0  0  0
   -1.5134    0.9362    0.0000 C   0  0  0  0  0  0
   -2.4675    0.3852    0.0000 C   0  0  0  0  0  0
    1.3495   -0.7167    0.0000 C   0  0  0  0  0  0
   -0.5585   -0.7167    0.0000 C   0  0  0  0  0  0
   -2.4675   -0.7167    0.0000 C   0  0  0  0  0  0
    0.3954   -1.2677    0.0000 C   0  0  0  0  0  0
   -1.5134   -1.2677    0.0000 C   0  0  0  0  0  0
   -2.1054   -2.2937    0.0000 C   0  0  0  0  0  0
   -1.1364    1.3852    0.0000 C   0  0  0  0  0  0
   -0.9464   -3.3817    0.0000 C   0  0  0  0  0  0
    0.1160   -3.6662    0.0000 O   0  0  0  0  0  0
    0.8835   -3.3817    0.0000 O   0  0  0  0  0  0
    1.4334   -2.4291    0.0000 C   0  0  0  0  0  0
    1.3495    3.6272    0.0000 O   0  0  0  0  0  0
    2.3021    4.1772    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  17
M  SBL   1  1  21
M  SMT   1 Me
M  SBV   1  21    0.5919    1.0259
M  SAL   2  1  18
M  SBL   2  1  14
M  SMT   2 Me
M  SBV   2  14    0.5779   -1.0000
M  SAL   3  2  19  20
M  SBL   3  2  22  24
M  SMT   3 C(O)
M  SBV   3  22   -0.5670    2.1139
M  SBV   3  24    1.8299    0.0000
M  SAL   4  2  21  22
M  SBL   4  1  24
M  SMT   4 OMe
M  SBV   4  24   -1.8299    0.0000
M  SAL   5  2  23  24
M  SBL   5  1   5
M  SMT   5 OMe
M  SBV   5   5    0.0000   -1.0379
M  END
>  <NSC>
169600

>  <STRCTYPE>
K

>  <STRC>

$$$$$
169676
  Kekule  10110113572D

 35 36  0  0  0  0             55 V2000
   -4.2699   -5.3449    0.0000 R   0  0  0  0  0  0
   -1.7400    4.2550    0.0000 N   0  0  0  0  0  0
   -1.7400    2.0479    0.0000 N   0  0  0  0  0  0
   -1.7400   -0.9149    0.0000 N   0  0  0  0  0  0
   -1.7400   -3.1219    0.0000 S   0  0  0  0  0  0
   -0.7839    3.7029    0.0000 C   0  0  0  0  0  0
   -0.7839    2.5999    0.0000 C   0  0  0  0  0  0
   -2.6960    3.7029    0.0000 C   0  0  0  0  0  0
   -2.6960    2.5999    0.0000 C   0  0  0  0  0  0
    0.1960   -0.9229    0.0000 C   0  0  0  0  0  0
   -0.7839   -1.4670    0.0000 C   0  0  0  0  0  0
    1.1510   -1.4750    0.0000 C   0  0  0  0  0  0
    1.1510   -2.5790    0.0000 C   0  0  0  0  0  0
   -0.7839   -2.5699    0.0000 C   0  0  0  0  0  0
    0.1960   -3.1299    0.0000 C   0  0  0  0  0  0
   -3.6399   -0.9149    0.0000 C   0  0  0  0  0  0
   -4.5959   -1.4670    0.0000 C   0  0  0  0  0  0
   -2.6839   -1.4670    0.0000 C   0  0  0  0  0  0
   -2.6839   -2.5699    0.0000 C   0  0  0  0  0  0
   -4.5959   -2.5699    0.0000 C   0  0  0  0  0  0
   -3.6399   -3.1219    0.0000 C   0  0  0  0  0  0
   -3.2200   -5.3449    0.0000 Cl  0  0  0  0  0  0
   -1.7400    5.3350    0.0000 C   0  0  0  0  0  0
   -1.7400    1.1949    0.0000 C   0  0  0  0  0  0
   -1.7400    0.6150    0.0000 C   0  0  0  0  0  0
   -1.7400    0.0850    0.0000 C   0  0  0  0  0  0
   -0.4199    5.3350    0.0000 C   0  0  0  0  0  0
    0.8999    5.3350    0.0000 N   0  0  0  0  0  0
    1.7999    5.3350    0.0000 C   0  0  0  0  0  0
    2.0390   -0.9620    0.0000 C   0  0  0  0  0  0
    1.4837   -0.0008    0.0000 F   0  0  0  0  0  0
    2.5942   -1.9231    0.0000 F   0  0  0  0  0  0
    3.0001   -0.4067    0.0000 F   0  0  0  0  0  0
    3.1199    5.3350    0.0000 C   0  0  0  0  0  0
    4.4099    5.3350    0.0000 O   0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
A    1
3
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  22
M  SMT   1 HCl
M  SAL   2  1  23
M  SBL   2  2   3  27
M  SMT   2 CH2
M  SBV   2   3    0.0000   -1.0799
M  SBV   2  27    1.3199    0.0000
M  SAL   3  1  24
M  SBL   3  2   6  28
M  SMT   3 CH2
M  SBV   3   6    0.0000    0.8529
M  SBV   3  28    0.0000   -0.5799
M  SAL   4  1  25
M  SBL   4  2  28  29
M  SMT   4 CH2
M  SBV   4  28    0.0000    0.5799
M  SBV   4  29    0.0000   -0.5299
M  SAL   5  1  26
M  SBL   5  2   9  29
M  SMT   5 CH2
M  SBV   5   9    0.0000   -1.0000
M  SBV   5  29    0.0000    0.5299
M  SAL   6  1  27
M  SBL   6  2  27  30
M  SMT   6 CH2
M  SBV   6  27   -1.3199    0.0000
M  SBV   6  30    1.3199    0.0000
M  SAL   7  1  28
M  SBL   7  2  30  31
M  SMT   7 NH
M  SBV   7  30   -1.3199    0.0000
M  SBV   7  31    0.8999    0.0000
M  SAL   8  1  29
M  SBL   8  2  31  32
M  SMT   8 CH2
M  SBV   8  31   -0.8999    0.0000
M  SBV   8  32    1.3199    0.0000
M  SAL   9  4  30  31  32  33
M  SBL   9  1  18
M  SMT   9 CF3
M  SBV   9  18   -0.8879   -0.5129
M  SAL  10  1  34
M  SBL  10  2  32  36
M  SMT  10 CH2
M  SBV  10  32   -1.3199    0.0000
M  SBV  10  36    1.2899    0.0000
M  SAL  11  1  35
M  SBL  11  1  36
M  SMT  11 OH
M  SBV  11  36   -1.2899    0.0000
M  END
>  <NSC>
169676

>  <STRCTYPE>
K

>  <STRC>

$$$$$
169774
  Kekule  10110113572D

 51 56  0  0  0  0             41 V2000
   -4.8923    3.3134    0.0000 H   0  0  0  0  0  0
   -4.4783   -3.4424    0.0000 Br  0  0  0  0  0  0
   -4.3123    1.1594    0.0000 H   0  0  0  0  0  0
   -3.3583    0.6585    0.0000 N   0  0  0  0  0  0
   -0.9773   -0.1885    0.0000 O   0  0  0  0  0  0
    0.7446    2.2394    0.0000 O   0  0  0  0  0  0
    1.7176    0.5764    0.0000 N   0  0  0  0  0  0
    2.6706    1.1564    0.0000 H   0  0  0  0  0  0
    3.6246    1.6785    0.0000 N   0  0  0  0  0  0
    4.5106    0.0654    0.0000 O   0  0  0  0  0  0
    4.5376    3.3464    0.0000 C   0  0  0  0  0  0
    4.5376    2.2044    0.0000 C   0  0  0  0  0  0
    2.6706    3.3464    0.0000 C   0  0  0  0  0  0
    2.6706    2.2285    0.0000 C   0  0  0  0  0  0
    1.7176    1.6785    0.0000 C   0  0  0  0  0  0
   -4.3123    2.3104    0.0000 C   0  0  0  0  0  0
   -3.3583    1.7594    0.0000 C   0  0  0  0  0  0
   -5.2663    1.7594    0.0000 C   0  0  0  0  0  0
   -5.2663    0.6585    0.0000 C   0  0  0  0  0  0
   -4.3123    0.1074    0.0000 C   0  0  0  0  0  0
   -6.2123    0.1074    0.0000 C   0  0  0  0  0  0
   -7.1663    0.6585    0.0000 C   0  0  0  0  0  0
   -8.1203    0.1074    0.0000 C   0  0  0  0  0  0
   -4.3053   -0.9935    0.0000 C   0  0  0  0  0  0
   -6.2123   -0.9935    0.0000 C   0  0  0  0  0  0
   -8.1203   -0.9935    0.0000 C   0  0  0  0  0  0
   -5.2583   -1.5445    0.0000 C   0  0  0  0  0  0
   -7.1663   -1.5445    0.0000 C   0  0  0  0  0  0
   -5.2583   -2.6615    0.0000 C   0  0  0  0  0  0
   -0.2123    1.6864    0.0000 C   0  0  0  0  0  0
   -0.2123    0.5764    0.0000 C   0  0  0  0  0  0
    3.6246    0.5764    0.0000 C   0  0  0  0  0  0
    2.6706    0.0264    0.0000 C   0  0  0  0  0  0
   -7.1663   -2.6615    0.0000 N   0  0  0  0  0  0
   -3.7913    3.2124    0.0000 C   0  0  0  0  0  0
   -4.3411    4.1652    0.0000 O   0  0  0  0  0  0
   -2.8553    3.2124    0.0000 N   0  0  0  0  0  0
   -2.4403    0.1285    0.0000 C   0  0  0  0  0  0
   -0.1023    3.1705    0.0000 C   0  0  0  0  0  0
    0.8883    3.6485    0.0000 C   0  0  0  0  0  0
   -1.0116    3.7894    0.0000 C   0  0  0  0  0  0
    1.7176    2.7974    0.0000 O   0  0  0  0  0  0
    2.6706   -1.0335    0.0000 C   0  0  0  0  0  0
    3.9906   -1.0335    0.0000 C   0  0  0  0  0  0
    4.5406   -1.9861    0.0000 C   0  0  0  0  0  0
    3.4406   -0.0808    0.0000 C   0  0  0  0  0  0
    7.4736    1.4024    0.0000 C   0  0  0  0  0  0
    6.9236    2.3551    0.0000 S   0  0  0  0  0  0
    5.9710    1.8051    0.0000 O   0  0  0  0  0  0
    6.3736    3.3077    0.0000 O   0  0  0  0  0  0
    7.8763    2.9051    0.0000 O   0  0  0  0  0  0
 16  1  1  6  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 31  2  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 33  1  0  0  0  0
 14  8  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 42  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 30 39  1  1  0  0  0
 32 33  1  0  0  0  0
 33 43  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  34
M  SBL   1  2  39  40
M  SMT   1 HN
M  SBV   1  39    0.0000    1.1170
M  SBV   1  40    1.9080    0.0000
M  SAL   2  2  35  36
M  SBL   2  2  25  47
M  SMT   2 CO
M  SBV   2  25   -0.5210   -0.9020
M  SBV   2  47    0.9360    0.0000
M  SAL   3  1  37
M  SBL   3  2  42  47
M  SMT   3 NH
M  SBV   3  42    2.6429   -1.5260
M  SBV   3  47   -0.9360    0.0000
M  SAL   4  1  38
M  SBL   4  1   6
M  SMT   4 Me
M  SBV   4   6   -0.9180    0.5299
M  SAL   5  3  39  40  41
M  SBL   5  1  43
M  SMT   5 i~Pr
M  SBV   5  43   -0.1099   -1.4840
M  SAL   6  1  42
M  SBL   6  1  22
M  SMT   6 HO
M  SBV   6  22    0.0000   -1.1189
M  SAL   7  1  43
M  SBL   7  2  45  50
M  SMT   7 CH2
M  SBV   7  45    0.0000    1.0600
M  SBV   7  50    1.3199    0.0000
M  SAL   8  3  44  45  46
M  SBL   8  1  50
M  SMT   8 CHMe2
M  SBV   8  50   -1.3199    0.0000
M  SAL   9  5  47  48  49  50  51
M  SMT   9 MeSO3H
M  END
>  <NSC>
169774

>  <STRCTYPE>
K

>  <STRC>

$$$$$
169779
  Kekule  10110113572D

 20 21  0  0  0  0             21 V2000
   -4.0075    1.6284    0.0000 O   0  0  0  0  0  0
   -2.1005   -1.6854    0.0000 O   0  0  0  0  0  0
   -1.1355    1.0844    0.0000 N   0  0  0  0  0  0
    0.2604    2.1194    0.0000 H   0  0  0  0  0  0
    0.8104    1.1664    0.0000 C   0  0  0  0  0  0
    1.8574    0.5625    0.0000 N   0  0  0  0  0  0
    2.8224   -2.1775    0.0000 O   0  0  0  0  0  0
    4.6614    1.0664    0.0000 O   0  0  0  0  0  0
   -2.1005    1.6424    0.0000 C   0  0  0  0  0  0
    2.8224    1.1194    0.0000 C   0  0  0  0  0  0
    3.7884    0.5625    0.0000 C   0  0  0  0  0  0
   -1.1355   -0.0295    0.0000 C   0  0  0  0  0  0
   -2.1005   -0.5874    0.0000 C   0  0  0  0  0  0
    1.8574   -0.5525    0.0000 C   0  0  0  0  0  0
    2.8224   -1.1095    0.0000 C   0  0  0  0  0  0
   -3.0665    1.0844    0.0000 C   0  0  0  0  0  0
   -3.0665   -0.0295    0.0000 N   0  0  0  0  0  0
   -0.2325    0.5635    0.0000 C   0  0  0  0  0  0
    1.3504    2.1004    0.0000 C   0  0  0  0  0  0
    3.7884   -0.5525    0.0000 N   0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  17
M  SBL   1  2  18  21
M  SMT   1 HN
M  SBV   1  18    0.9660   -0.5579
M  SBV   1  21    0.0000    1.1139
M  SAL   2  1  18
M  SBL   2  2   5   8
M  SMT   2 CH2
M  SBV   2   5   -0.9030    0.5209
M  SBV   2   8    1.0429    0.6029
M  SAL   3  1  19
M  SBL   3  1   9
M  SMT   3 Me
M  SBV   3   9   -0.5399   -0.9340
M  SAL   4  1  20
M  SBL   4  2  16  20
M  SMT   4 NH
M  SBV   4  16    0.0000    1.1150
M  SBV   4  20   -0.9659   -0.5570
M  END
>  <NSC>
169779

>  <STRCTYPE>
K

>  <STRC>

$$$$$
172924
  Kekule  10110113572D

 37 41  0  0  0  0             35 V2000
   -3.7898    0.1789    0.0000 O   0  0  0  0  0  0
   -0.6318    0.8650    0.0000 O   0  0  0  0  0  0
   -0.0458   -1.2470    0.0000 O   0  0  0  0  0  0
    1.3051   -1.2920    0.0000 O   0  0  0  0  0  0
   -0.6818    1.3249    0.0000 C   0  0  0  0  0  0
   -1.3188    0.9569    0.0000 C   0  0  0  0  0  0
   -0.0458    0.9569    0.0000 C   0  0  0  0  0  0
   -0.0458    0.2219    0.0000 C   0  0  0  0  0  0
   -1.3188    0.2219    0.0000 C   0  0  0  0  0  0
    0.5911   -0.1449    0.0000 C   0  0  0  0  0  0
   -0.6818   -0.1449    0.0000 C   0  0  0  0  0  0
   -0.8828    0.4299    0.0000 C   0  0  0  0  0  0
   -1.9548   -0.1449    0.0000 C   0  0  0  0  0  0
   -2.5918    0.2219    0.0000 C   0  0  0  0  0  0
   -3.2278   -0.1449    0.0000 C   0  0  0  0  0  0
    0.5911   -0.8799    0.0000 C   0  0  0  0  0  0
   -0.6818   -0.8799    0.0000 C   0  0  0  0  0  0
   -1.9548   -0.8799    0.0000 C   0  0  0  0  0  0
   -3.2278   -0.8799    0.0000 C   0  0  0  0  0  0
   -1.3188   -1.2470    0.0000 C   0  0  0  0  0  0
   -2.5918   -1.2470    0.0000 C   0  0  0  0  0  0
   -3.8508   -1.2400    0.0000 O   0  0  0  0  0  0
   -2.5918   -1.9950    0.0000 C   0  0  0  0  0  0
   -2.2958    0.4449    0.0000 C   0  0  0  0  0  0
   -1.6568    1.5429    0.0000 O   0  0  0  0  0  0
   -0.6818    1.9749    0.0000 O   0  0  0  0  0  0
    0.5841    1.3209    0.0000 C   0  0  0  0  0  0
    1.2251    0.9512    0.0000 O   0  0  0  0  0  0
    0.5839    2.0609    0.0000 O   0  0  0  0  0  0
   -0.0570    2.4307    0.0000 C   0  0  0  0  0  0
    1.2131    0.2139    0.0000 O   0  0  0  0  0  0
    1.8539   -0.1560    0.0000 C   0  0  0  0  0  0
    2.4948    0.2138    0.0000 O   0  0  0  0  0  0
    1.8538   -0.8960    0.0000 C   0  0  0  0  0  0
    3.3531    0.2139    0.0000 C   0  0  0  0  0  0
    4.0318   -0.0808    0.0000 C   0  0  0  0  0  0
    3.2691    0.9492    0.0000 C   0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  22
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.6230    0.3599
M  SAL   2  1  23
M  SBL   2  1  32
M  SMT   2 Me
M  SBV   2  32    0.0000    0.7479
M  SAL   3  1  24
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24    0.3410   -0.5899
M  SAL   4  1  25
M  SBL   4  1  11
M  SMT   4 HO
M  SBV   4  11    0.3380   -0.5860
M  SAL   5  1  26
M  SBL   5  1   9
M  SMT   5 OH
M  SBV   5   9    0.0000   -0.6499
M  SAL   6  4  27  28  29  30
M  SBL   6  1  13
M  SMT   6 C(O)OMe
M  SBV   6  13   -0.6299   -0.3639
M  SAL   7  4  31  32  33  34
M  SBL   7  2  19  39
M  SMT   7 OC(O)CH
M  SBV   7  19   -0.6220   -0.3589
M  SBV   7  39    1.4992    1.1100
M  SAL   8  3  35  36  37
M  SBL   8  1  39
M  SMT   8 CMe2
M  SBV   8  39   -1.4992   -1.1100
M  END
>  <NSC>
172924

>  <STRCTYPE>
K

>  <STRC>

$$$$$
173904
  Kekule  10110113572D

 31 32  0  0  0  0             64 V2000
   -0.7395    1.7504    0.0000 Cl  0  0  0  0  0  0
    2.5374   -0.2295    0.0000 O   0  0  0  0  0  0
   -6.3134    0.3224    0.0000 C   0  0  0  0  0  0
   -7.2684   -0.2295    0.0000 C   0  0  0  0  0  0
   -5.3585   -0.2295    0.0000 C   0  0  0  0  0  0
   -7.2684   -1.3314    0.0000 C   0  0  0  0  0  0
   -5.3585   -1.3314    0.0000 C   0  0  0  0  0  0
   -6.3134   -1.8834    0.0000 C   0  0  0  0  0  0
    6.1275    0.3224    0.0000 C   0  0  0  0  0  0
    5.1724   -0.2295    0.0000 C   0  0  0  0  0  0
    7.0824   -0.2295    0.0000 C   0  0  0  0  0  0
    5.1724   -1.3314    0.0000 C   0  0  0  0  0  0
    7.0824   -1.3314    0.0000 C   0  0  0  0  0  0
    6.1275   -1.8834    0.0000 C   0  0  0  0  0  0
   -4.4934   -0.2295    0.0000 C   0  0  0  0  0  0
   -3.1124    1.7504    0.0000 C   0  0  0  0  0  0
   -3.6674    2.7117    0.0000 O   0  0  0  0  0  0
   -3.1124   -0.2295    0.0000 C   0  0  0  0  0  0
   -2.3025   -0.2295    0.0000 N   0  0  0  0  0  0
   -2.1395    1.7504    0.0000 C   0  0  0  0  0  0
   -1.4824   -0.2295    0.0000 C   0  0  0  0  0  0
   -0.9275    0.7317    0.0000 O   0  0  0  0  0  0
   -0.6825    0.7804    0.0000 C   0  0  0  0  0  0
   -0.6825   -0.2295    0.0000 C   0  0  0  0  0  0
    0.1875   -0.2295    0.0000 N   0  0  0  0  0  0
    0.6374    0.7804    0.0000 C   0  0  0  0  0  0
    1.1924    1.7417    0.0000 C   0  0  0  0  0  0
    0.0824    1.7417    0.0000 C   0  0  0  0  0  0
    1.0275   -0.2295    0.0000 C   0  0  0  0  0  0
    0.4724   -1.1907    0.0000 O   0  0  0  0  0  0
    3.0874   -0.2295    0.0000 C   0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  1  15
M  SBL   1  2   8  18
M  SMT   1 CH2
M  SBV   1   8   -0.8650    0.0000
M  SBV   1  18    1.3810    0.0000
M  SAL   2  2  16  17
M  SBL   2  2  20  21
M  SMT   2 CO
M  SBV   2  20    0.0000   -1.9800
M  SBV   2  21    0.9729    0.0000
M  SAL   3  1  18
M  SBL   3  3  18  20  22
M  SMT   3 CH
M  SBV   3  18   -1.3810    0.0000
M  SBV   3  20    0.0000    1.9800
M  SBV   3  22    0.8100    0.0000
M  SAL   4  1  19
M  SBL   4  2  22  23
M  SMT   4 NH
M  SBV   4  22   -0.8100    0.0000
M  SBV   4  23    0.8199    0.0000
M  SAL   5  1  20
M  SBL   5  2   1  21
M  SMT   5 CH2
M  SBV   5   1    1.3999    0.0000
M  SBV   5  21   -0.9729    0.0000
M  SAL   6  2  21  22
M  SBL   6  2  23  25
M  SMT   6 CO
M  SBV   6  23   -0.8199    0.0000
M  SBV   6  25    0.7999    0.0000
M  SAL   7  1  23
M  SBL   7  2  26  27
M  SMT   7 CH2
M  SBV   7  26    0.0000   -1.0099
M  SBV   7  27    1.3199    0.0000
M  SAL   8  1  24
M  SBL   8  3  25  26  28
M  SMT   8 CH
M  SBV   8  25   -0.7999    0.0000
M  SBV   8  26    0.0000    1.0099
M  SBV   8  28    0.8700    0.0000
M  SAL   9  1  25
M  SBL   9  2  28  29
M  SMT   9 NH
M  SBV   9  28   -0.8700    0.0000
M  SBV   9  29    0.8399    0.0000
M  SAL  10  3  26  27  28
M  SBL  10  1  27
M  SMT  10 CHMe2
M  SBV  10  27   -1.3199    0.0000
M  SAL  11  2  29  30
M  SBL  11  2   2  29
M  SMT  11 C(O)
M  SBV  11   2    1.5099    0.0000
M  SBV  11  29   -0.8399    0.0000
M  SAL  12  1  31
M  SBL  12  2   3  14
M  SMT  12 CH2
M  SBV  12   3   -0.5500    0.0000
M  SBV  12  14    2.0850    0.0000
M  END
>  <NSC>
173904

>  <STRCTYPE>
K

>  <STRC>

$$$$$
173905
  Kekule  10110113572D

 24 24  0  0  0  0             58 V2000
    1.7460    2.0114    0.0000 Cl  0  0  0  0  0  0
   -3.7309    0.0964    0.0000 C   0  0  0  0  0  0
   -4.6889   -0.4565    0.0000 C   0  0  0  0  0  0
   -2.7729   -0.4565    0.0000 C   0  0  0  0  0  0
   -4.6889   -1.5625    0.0000 C   0  0  0  0  0  0
   -2.7729   -1.5625    0.0000 C   0  0  0  0  0  0
   -3.7309   -2.1164    0.0000 C   0  0  0  0  0  0
   -1.9289    0.0314    0.0000 C   0  0  0  0  0  0
   -0.6279    2.0114    0.0000 C   0  0  0  0  0  0
   -1.1829    2.9727    0.0000 O   0  0  0  0  0  0
   -0.6279    0.0314    0.0000 C   0  0  0  0  0  0
    0.2120    0.0314    0.0000 N   0  0  0  0  0  0
    0.3460    2.0114    0.0000 C   0  0  0  0  0  0
    1.0620    0.0314    0.0000 C   0  0  0  0  0  0
    1.6169   -0.9297    0.0000 O   0  0  0  0  0  0
    1.8020    1.0114    0.0000 N   0  0  0  0  0  0
    1.8020    0.0314    0.0000 C   0  0  0  0  0  0
    2.7260    1.0114    0.0000 C   0  0  0  0  0  0
    3.2809    1.9727    0.0000 O   0  0  0  0  0  0
    3.2809    0.0502    0.0000 C   0  0  0  0  0  0
    2.7220    0.0314    0.0000 C   0  0  0  0  0  0
    3.9420    0.0314    0.0000 C   0  0  0  0  0  0
    4.4969    0.9927    0.0000 C   0  0  0  0  0  0
    4.4969   -0.9297    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1   8
M  SBL   1  2   6   9
M  SMT   1 CH2
M  SBV   1   6   -0.8440   -0.4880
M  SBV   1   9    1.3009    0.0000
M  SAL   2  2   9  10
M  SBL   2  2  11  12
M  SMT   2 CO
M  SBV   2  11    0.0000   -1.9799
M  SBV   2  12    0.9739    0.0000
M  SAL   3  1  11
M  SBL   3  3   9  11  13
M  SMT   3 CH
M  SBV   3   9   -1.3009    0.0000
M  SBV   3  11    0.0000    1.9799
M  SBV   3  13    0.8399    0.0000
M  SAL   4  1  12
M  SBL   4  2  13  14
M  SMT   4 NH
M  SBV   4  13   -0.8399    0.0000
M  SBV   4  14    0.8499    0.0000
M  SAL   5  1  13
M  SBL   5  2   1  12
M  SMT   5 CH2
M  SBV   5   1    1.3999    0.0000
M  SBV   5  12   -0.9739    0.0000
M  SAL   6  2  14  15
M  SBL   6  2  14  16
M  SMT   6 CO
M  SBV   6  14   -0.8499    0.0000
M  SBV   6  16    0.7400    0.0000
M  SAL   7  1  16
M  SBL   7  2  17  18
M  SMT   7 NH
M  SBV   7  17    0.0000   -0.9799
M  SBV   7  18    0.9239    0.0000
M  SAL   8  1  17
M  SBL   8  3  16  17  19
M  SMT   8 CH
M  SBV   8  16   -0.7400    0.0000
M  SBV   8  17    0.0000    0.9799
M  SBV   8  19    0.9199    0.0000
M  SAL   9  3  18  19  20
M  SBL   9  1  18
M  SMT   9 Ac
M  SBV   9  18   -0.9239    0.0000
M  SAL  10  1  21
M  SBL  10  2  19  22
M  SMT  10 CH2
M  SBV  10  19   -0.9199    0.0000
M  SBV  10  22    1.2200    0.0000
M  SAL  11  3  22  23  24
M  SBL  11  1  22
M  SMT  11 CHMe2
M  SBV  11  22   -1.2200    0.0000
M  END
>  <NSC>
173905

>  <STRCTYPE>
K

>  <STRC>

$$$$$
174163
  Kekule  10110113572D

 12 13  0  0  0  0              1 V2000
    2.3355    1.2054    0.0000 Hg  0  0  0  0  0  0
    3.4655    1.2054    0.0000 Cl  0  0  0  0  0  0
   -0.0255    1.1504    0.0000 C   0  0  0  0  0  0
    1.1064    0.4964    0.0000 C   0  0  0  0  0  0
   -1.1575    0.4964    0.0000 C   0  0  0  0  0  0
   -2.2574    1.1144    0.0000 C   0  0  0  0  0  0
   -3.3905    0.4604    0.0000 C   0  0  0  0  0  0
    1.1064   -0.8105    0.0000 C   0  0  0  0  0  0
   -1.1575   -0.8105    0.0000 C   0  0  0  0  0  0
   -3.3905   -0.8465    0.0000 C   0  0  0  0  0  0
   -0.0255   -1.4645    0.0000 C   0  0  0  0  0  0
   -2.2574   -1.5005    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <NSC>
174163

>  <STRCTYPE>
K

>  <STRC>

$$$$$
174176
  Kekule  10110113572D

 16 16  0  0  0  0             26 V2000
    1.2350    1.2745    0.0000 Hg  0  0  0  0  0  0
   -1.1289    1.2155    0.0000 C   0  0  0  0  0  0
    0.0020    0.5625    0.0000 C   0  0  0  0  0  0
   -2.2599    0.5625    0.0000 C   0  0  0  0  0  0
    0.0020   -0.7434    0.0000 C   0  0  0  0  0  0
   -2.2599   -0.7434    0.0000 C   0  0  0  0  0  0
   -1.1289   -1.3964    0.0000 C   0  0  0  0  0  0
   -3.7149    1.4715    0.0000 C   0  0  0  0  0  0
   -3.7019   -1.6514    0.0000 C   0  0  0  0  0  0
   -1.1289    2.4055    0.0000 C   0  0  0  0  0  0
   -1.1289   -2.6655    0.0000 C   0  0  0  0  0  0
    1.0760   -1.3634    0.0000 C   0  0  0  0  0  0
    2.2670    1.2745    0.0000 O   0  0  0  0  0  0
    2.9169    2.4003    0.0000 C   0  0  0  0  0  0
    4.2169    2.4003    0.0000 O   0  0  0  0  0  0
    2.2670    3.5261    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1   8
M  SBL   1  1   8
M  SMT   1 Me
M  SBV   1   8    1.4550   -0.9090
M  SAL   2  1   9
M  SBL   2  1  12
M  SMT   2 Me
M  SBV   2  12    1.4420    0.9080
M  SAL   3  1  10
M  SBL   3  1   5
M  SMT   3 Me
M  SBV   3   5    0.0000   -1.1899
M  SAL   4  1  11
M  SBL   4  1  13
M  SMT   4 Me
M  SBV   4  13    0.0000    1.2690
M  SAL   5  1  12
M  SBL   5  1  10
M  SMT   5 Me
M  SBV   5  10   -1.0739    0.6200
M  SAL   6  4  13  14  15  16
M  SBL   6  1   2
M  SMT   6 OAc
M  SBV   6   2   -1.0320    0.0000
M  END
>  <NSC>
174176

>  <STRCTYPE>
K

>  <STRC>

$$$$$
174280
  Kekule  10110113572D

  7  5  0  0  0  0              4 V2000
    0.4100   -0.7599    0.0000 Na  0  0  0  0  0  0
   -0.2499    0.7199    0.0000 C   0  0  0  0  0  0
   -0.7499    1.5860    0.0000 C   0  0  0  0  0  0
   -1.7499    1.5860    0.0000 C   0  0  0  0  0  0
    0.7500    0.7199    0.0000 C   0  0  0  0  0  0
    1.2499    1.5860    0.0000 O   0  0  0  0  0  0
    1.2499   -0.1460    0.0000 O   0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  6   2   3   4   5   6   7
M  SMT   1 PrCO2H
M  END
>  <NSC>
174280

>  <STRCTYPE>
K

>  <STRC>

$$$$$
175274
  Kekule  10110113572D

 21 23  0  0  0  0             17 V2000
   -2.8910    2.0684    0.0000 H   0  0  0  0  0  0
   -2.7470    1.5314    0.0000 N   0  0  0  0  0  0
   -0.6440    1.5574    0.0000 O   0  0  0  0  0  0
    0.3649   -1.4535    0.0000 N   0  0  0  0  0  0
   -4.9330    1.4944    0.0000 C   0  0  0  0  0  0
   -5.9950    0.8824    0.0000 C   0  0  0  0  0  0
   -3.8720    0.8824    0.0000 C   0  0  0  0  0  0
   -5.9950   -0.3435    0.0000 C   0  0  0  0  0  0
   -3.8720   -0.3435    0.0000 C   0  0  0  0  0  0
   -4.9330   -0.9565    0.0000 C   0  0  0  0  0  0
   -1.7180   -0.3435    0.0000 C   0  0  0  0  0  0
   -1.7180    0.9375    0.0000 C   0  0  0  0  0  0
    4.7549    0.2694    0.0000 C   0  0  0  0  0  0
    3.6929   -0.3435    0.0000 C   0  0  0  0  0  0
    5.8160   -0.3435    0.0000 C   0  0  0  0  0  0
    3.6929   -1.5695    0.0000 C   0  0  0  0  0  0
    5.8160   -1.5695    0.0000 C   0  0  0  0  0  0
    4.7549   -2.1814    0.0000 C   0  0  0  0  0  0
    1.1649   -1.4535    0.0000 N   0  0  0  0  0  0
    0.3649   -0.3435    0.0000 C   0  0  0  0  0  0
   -0.6470   -0.3435    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  20
M  SBL   1  3   6  19  23
M  SMT   1 C
M  SBV   1   6    0.0000   -1.1100
M  SBV   1  19    3.3279    0.0000
M  SBV   1  23   -1.0120    0.0000
M  SAL   2  1  19
M  SBL   2  1   5
M  SMT   2 NH2
M  SBV   2   5   -0.7999    0.0000
M  SAL   3  1  21
M  SBL   3  2  15  23
M  SMT   3 CH
M  SBV   3  15   -1.0710    0.0000
M  SBV   3  23    1.0120    0.0000
M  END
>  <NSC>
175274

>  <STRCTYPE>
K

>  <STRC>

$$$$$
175296
  Kekule  10110113572D

 21 22  0  0  0  0             29 V2000
   -2.5181    1.0779    0.0000 O   0  0  0  0  0  0
    4.6638    1.7320    0.0000 C   0  0  0  0  0  0
    5.7978    1.0779    0.0000 C   0  0  0  0  0  0
    3.5308    1.0779    0.0000 C   0  0  0  0  0  0
    5.7978   -0.2310    0.0000 C   0  0  0  0  0  0
    3.5308   -0.2310    0.0000 C   0  0  0  0  0  0
    4.6638   -0.8860    0.0000 C   0  0  0  0  0  0
   -4.6821    1.7320    0.0000 C   0  0  0  0  0  0
   -5.8161    1.0779    0.0000 C   0  0  0  0  0  0
   -3.5491    1.0779    0.0000 C   0  0  0  0  0  0
   -3.5491   -0.2310    0.0000 C   0  0  0  0  0  0
   -5.8161   -0.2310    0.0000 C   0  0  0  0  0  0
   -4.6821   -0.8860    0.0000 C   0  0  0  0  0  0
   -7.1511    1.8479    0.0000 O   0  0  0  0  0  0
   -4.6821   -2.1119    0.0000 O   0  0  0  0  0  0
   -1.7061    1.0779    0.0000 C   0  0  0  0  0  0
   -1.0511    2.2124    0.0000 O   0  0  0  0  0  0
    0.2038    1.0779    0.0000 C   0  0  0  0  0  0
    1.2038    1.0779    0.0000 C   0  0  0  0  0  0
    6.9998   -0.5529    0.0000 O   0  0  0  0  0  0
    7.9261    0.3733    0.0000 C   0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  14
M  SBL   1  1  14
M  SMT   1 HO
M  SBV   1  14    1.3349   -0.7699
M  SAL   2  1  15
M  SBL   2  1  18
M  SMT   2 OH
M  SBV   2  18    0.0000    1.2260
M  SAL   3  2  16  17
M  SBL   3  2   2  20
M  SMT   3 C(O)
M  SBV   3   2   -0.8120    0.0000
M  SBV   3  20    1.9099    0.0000
M  SAL   4  1  18
M  SBL   4  2  20  21
M  SMT   4 CH
M  SBV   4  20   -1.9099    0.0000
M  SBV   4  21    1.0000    0.0000
M  SAL   5  1  19
M  SBL   5  2   7  21
M  SMT   5 CH
M  SBV   5   7    2.3270    0.0000
M  SBV   5  21   -1.0000    0.0000
M  SAL   6  2  20  21
M  SBL   6  1   9
M  SMT   6 OMe
M  SBV   6   9   -1.2019    0.3219
M  END
>  <NSC>
175296

>  <STRCTYPE>
K

>  <STRC>

$$$$$
175634
  Kekule  10110113572D

 19 21  0  0  0  0              6 V2000
   -1.2935    2.0464    0.0000 H   0  0  0  0  0  0
   -1.1295    1.4365    0.0000 N   0  0  0  0  0  0
   -1.1295   -2.3784    0.0000 O   0  0  0  0  0  0
    0.0045   -0.5295    0.0000 N   0  0  0  0  0  0
    0.2365   -0.5295    0.0000 H   0  0  0  0  0  0
    2.3054    1.5885    0.0000 S   0  0  0  0  0  0
   -3.3995    1.4365    0.0000 C   0  0  0  0  0  0
   -2.2645    0.7814    0.0000 C   0  0  0  0  0  0
   -4.5335    0.7814    0.0000 C   0  0  0  0  0  0
   -2.2645   -0.5295    0.0000 C   0  0  0  0  0  0
   -4.5335   -0.5295    0.0000 C   0  0  0  0  0  0
   -1.1295   -1.1845    0.0000 C   0  0  0  0  0  0
   -3.3995   -1.1845    0.0000 C   0  0  0  0  0  0
    1.2734    0.7814    0.0000 C   0  0  0  0  0  0
    1.7224   -0.4495    0.0000 C   0  0  0  0  0  0
    0.0045    0.7814    0.0000 C   0  0  0  0  0  0
    3.0325   -0.4025    0.0000 C   0  0  0  0  0  0
    3.3924    0.8564    0.0000 C   0  0  0  0  0  0
    4.6044    1.1814    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SBL   1  1  21
M  SMT   1 Me
M  SBV   1  21   -1.2120   -0.3249
M  END
>  <NSC>
175634

>  <STRCTYPE>
K

>  <STRC>

$$$$$
175636
  Kekule  10110113572D

 24 27  0  0  0  0              1 V2000
   -5.2235   -2.0110    0.0000 Cl  0  0  0  0  0  0
   -0.2485    0.8710    0.0000 N   0  0  0  0  0  0
   -0.2485    1.4939    0.0000 H   0  0  0  0  0  0
   -0.2485   -2.9399    0.0000 O   0  0  0  0  0  0
    0.8844   -1.0929    0.0000 N   0  0  0  0  0  0
    1.1625   -1.0929    0.0000 H   0  0  0  0  0  0
    4.4554    2.8350    0.0000 C   0  0  0  0  0  0
    5.5885    2.1800    0.0000 C   0  0  0  0  0  0
    3.3214    2.1800    0.0000 C   0  0  0  0  0  0
    2.1875    2.8350    0.0000 C   0  0  0  0  0  0
    1.0544    2.1800    0.0000 C   0  0  0  0  0  0
    5.5885    0.8710    0.0000 C   0  0  0  0  0  0
    3.3214    0.8710    0.0000 C   0  0  0  0  0  0
    1.0544    0.8710    0.0000 C   0  0  0  0  0  0
    4.4554    0.2160    0.0000 C   0  0  0  0  0  0
    2.1875    0.2160    0.0000 C   0  0  0  0  0  0
    0.8844    0.2160    0.0000 C   0  0  0  0  0  0
   -2.4985    0.8710    0.0000 C   0  0  0  0  0  0
   -1.3655    0.2160    0.0000 C   0  0  0  0  0  0
   -3.6325    0.2160    0.0000 C   0  0  0  0  0  0
   -1.3655   -1.0929    0.0000 C   0  0  0  0  0  0
   -3.6325   -1.0929    0.0000 C   0  0  0  0  0  0
   -2.4985   -1.7470    0.0000 C   0  0  0  0  0  0
   -0.2485   -1.7470    0.0000 C   0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2  3  1  0  0  0  0
  4 24  2  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <NSC>
175636

>  <STRCTYPE>
K

>  <STRC>

$$$$$
176324
  Kekule  10110113572D

 13 13  0  0  0  0             14 V2000
   -3.1319    1.8804    0.0000 Cl  0  0  0  0  0  0
   -2.3399   -0.2554    0.0000 N   0  0  0  0  0  0
   -1.2899   -0.8614    0.0000 O   0  0  0  0  0  0
    0.0190   -1.9984    0.0000 H   0  0  0  0  0  0
    0.7210   -0.7824    0.0000 C   0  0  0  0  0  0
   -2.3399    1.0885    0.0000 C   0  0  0  0  0  0
   -0.2799    1.0885    0.0000 C   0  0  0  0  0  0
   -0.2999   -0.2014    0.0000 C   0  0  0  0  0  0
    0.6410    2.0095    0.0000 O   0  0  0  0  0  0
    1.3780   -1.6605    0.0000 N   0  0  0  0  0  0
    1.9410    0.1824    0.0000 C   0  0  0  0  0  0
    3.1399   -0.2935    0.0000 O   0  0  0  0  0  0
    1.7538    1.4588    0.0000 O   0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  6  0  0  0
  8  5  1  1  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1   9
M  SBL   1  1  11
M  SMT   1 OH
M  SBV   1  11   -0.9210   -0.9209
M  SAL   2  1  10
M  SBL   2  1   7
M  SMT   2 NH2
M  SBV   2   7   -0.6569    0.8780
M  SAL   3  3  11  12  13
M  SBL   3  1   8
M  SMT   3 CO2H
M  SBV   3   8   -1.2200   -0.9649
M  END
>  <NSC>
176324

>  <STRCTYPE>
K

>  <STRC>

$$$$$
176655
  Kekule  10110113572D

 22 25  0  0  0  0              1 V2000
   -2.9040    0.5620    0.0000 O   0  0  0  0  0  0
   -1.7500   -1.3899    0.0000 N   0  0  0  0  0  0
   -1.4010    1.9290    0.0000 H   0  0  0  0  0  0
   -0.6080    0.5560    0.0000 C   0  0  0  0  0  0
    0.7019    0.5560    0.0000 C   0  0  0  0  0  0
    1.0869    1.9940    0.0000 H   0  0  0  0  0  0
    5.2739    0.4939    0.0000 O   0  0  0  0  0  0
    6.4110   -1.4499    0.0000 O   0  0  0  0  0  0
    3.0410    0.5149    0.0000 C   0  0  0  0  0  0
    4.1760   -0.1400    0.0000 C   0  0  0  0  0  0
    1.9059   -0.1400    0.0000 C   0  0  0  0  0  0
    4.1760   -1.4499    0.0000 C   0  0  0  0  0  0
    1.9059   -1.4499    0.0000 C   0  0  0  0  0  0
    3.0410   -2.1059    0.0000 C   0  0  0  0  0  0
   -5.1500    0.5760    0.0000 C   0  0  0  0  0  0
   -6.2850   -0.0789    0.0000 C   0  0  0  0  0  0
   -4.0150   -0.0789    0.0000 C   0  0  0  0  0  0
   -4.0150   -1.3899    0.0000 C   0  0  0  0  0  0
   -6.2850   -1.3899    0.0000 C   0  0  0  0  0  0
   -5.1500   -2.0450    0.0000 C   0  0  0  0  0  0
    6.4110   -0.1629    0.0000 C   0  0  0  0  0  0
   -1.7500   -0.1039    0.0000 C   0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <NSC>
176655

>  <STRCTYPE>
K

>  <STRC>

$$$$$
177365
  Kekule  10110113572D

 37 38  0  0  0  0             45 V2000
   -3.4299   -3.2649    0.0000 R   0  0  0  0  0  0
   -1.7410   -1.7060    0.0000 N   0  0  0  0  0  0
   -1.7410    2.6299    0.0000 C   0  0  0  0  0  0
   -1.1019    2.2609    0.0000 C   0  0  0  0  0  0
   -2.3789    2.2609    0.0000 C   0  0  0  0  0  0
   -1.1019    1.5239    0.0000 C   0  0  0  0  0  0
   -2.3789    1.5239    0.0000 C   0  0  0  0  0  0
   -1.7410    1.1549    0.0000 C   0  0  0  0  0  0
   -1.7410   -0.2310    0.0000 C   0  0  0  0  0  0
   -2.3789   -0.5999    0.0000 C   0  0  0  0  0  0
   -1.1019   -0.5999    0.0000 C   0  0  0  0  0  0
   -0.4639   -0.2310    0.0000 C   0  0  0  0  0  0
    0.1749   -0.5999    0.0000 C   0  0  0  0  0  0
   -3.0689   -0.2270    0.0000 C   0  0  0  0  0  0
   -3.7079   -0.5960    0.0000 C   0  0  0  0  0  0
    0.1749   -1.3370    0.0000 C   0  0  0  0  0  0
   -1.1019   -1.3370    0.0000 C   0  0  0  0  0  0
   -2.3789   -1.3370    0.0000 C   0  0  0  0  0  0
   -3.7079   -1.3329    0.0000 C   0  0  0  0  0  0
   -0.4639   -1.7060    0.0000 C   0  0  0  0  0  0
   -3.0689   -1.7020    0.0000 C   0  0  0  0  0  0
   -2.7699   -3.2649    0.0000 Cl  0  0  0  0  0  0
   -1.7410    3.2609    0.0000 N   0  0  0  0  0  0
   -1.7410    0.4089    0.0000 N   0  0  0  0  0  0
   -1.1599    3.2609    0.0000 S   0  0  0  0  0  0
   -1.1600    4.0009    0.0000 O   0  0  0  0  0  0
   -1.1600    2.5209    0.0000 O   0  0  0  0  0  0
   -0.3400    3.2609    0.0000 C   0  0  0  0  0  0
    0.0299    3.9018    0.0000 C   0  0  0  0  0  0
    0.7699    3.9018    0.0000 C   0  0  0  0  0  0
    0.8170   -1.7070    0.0000 N   0  0  0  0  0  0
    1.4575   -1.3365    0.0000 O   0  0  0  0  0  0
    0.8175   -2.4470    0.0000 O   0  0  0  0  0  0
    1.2200    3.2609    0.0000 N   0  0  0  0  0  0
    1.7500    3.2609    0.0000 C   0  0  0  0  0  0
    2.1199    3.9018    0.0000 N   0  0  0  0  0  0
    3.5699    3.2609    0.0000 N   0  0  0  0  0  0
  2 18  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
A    1
2
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  22
M  SMT   1 HCl
M  SAL   2  1  23
M  SBL   2  2   5  27
M  SMT   2 NH
M  SBV   2   5    0.0000   -0.6309
M  SBV   2  27    0.5810    0.0000
M  SAL   3  1  24
M  SBL   3  2  10  13
M  SMT   3 NH
M  SBV   3  10    0.0000    0.7460
M  SBV   3  13    0.0000   -0.6399
M  SAL   4  3  25  26  27
M  SBL   4  2  27  30
M  SMT   4 SO2
M  SBV   4  27   -0.5810    0.0000
M  SBV   4  30    0.8199    0.0000
M  SAL   5  3  28  29  30
M  SBL   5  2  30  33
M  SMT   5 (CH2)3
M  SBV   5  30   -0.8199    0.0000
M  SBV   5  33    0.4500   -0.6408
M  SAL   6  3  31  32  33
M  SBL   6  1  23
M  SMT   6 NO2
M  SBV   6  23   -0.6420    0.3700
M  SAL   7  1  34
M  SBL   7  2  33  36
M  SMT   7 NH
M  SBV   7  33   -0.4500    0.6408
M  SBV   7  36    0.5299    0.0000
M  SAL   8  2  35  36
M  SBL   8  2  36  38
M  SMT   8 C(NH2)
M  SBV   8  36   -0.5299    0.0000
M  SBV   8  38    1.8199    0.0000
M  SAL   9  1  37
M  SBL   9  1  38
M  SMT   9 NH
M  SBV   9  38   -1.8199    0.0000
M  END
>  <NSC>
177365

>  <STRCTYPE>
K

>  <STRC>

$$$$$
178249
  Kekule  10110113572D

 28 32  0  0  0  0             14 V2000
   -3.4845   -2.8079    0.0000 O   0  0  0  0  0  0
   -2.4835    0.1419    0.0000 H   0  0  0  0  0  0
   -2.4835   -3.4099    0.0000 H   0  0  0  0  0  0
   -1.5125   -2.7899    0.0000 O   0  0  0  0  0  0
    0.5354    0.7500    0.0000 O   0  0  0  0  0  0
    3.5854   -1.0110    0.0000 O   0  0  0  0  0  0
    2.5774    3.1089    0.0000 C   0  0  0  0  0  0
    1.5564    2.5189    0.0000 C   0  0  0  0  0  0
    3.5984    2.5189    0.0000 C   0  0  0  0  0  0
    3.5984    1.3399    0.0000 C   0  0  0  0  0  0
    1.5564    1.3399    0.0000 C   0  0  0  0  0  0
    2.5774    0.7500    0.0000 C   0  0  0  0  0  0
    2.5774   -0.4290    0.0000 C   0  0  0  0  0  0
    1.5564   -1.0179    0.0000 C   0  0  0  0  0  0
    0.5354   -0.4290    0.0000 C   0  0  0  0  0  0
   -0.4855   -1.0179    0.0000 C   0  0  0  0  0  0
    1.5564   -2.1979    0.0000 C   0  0  0  0  0  0
   -0.4855   -2.1979    0.0000 C   0  0  0  0  0  0
   -2.4835   -1.0179    0.0000 C   0  0  0  0  0  0
   -2.4835   -2.2300    0.0000 C   0  0  0  0  0  0
   -4.5135   -1.0179    0.0000 C   0  0  0  0  0  0
   -4.5135   -2.2129    0.0000 C   0  0  0  0  0  0
    0.5354   -2.7869    0.0000 C   0  0  0  0  0  0
    0.1924    2.8849    0.0000 O   0  0  0  0  0  0
   -0.6421    2.0509    0.0000 C   0  0  0  0  0  0
    2.6304   -2.4849    0.0000 O   0  0  0  0  0  0
    3.4643   -1.6500    0.0000 C   0  0  0  0  0  0
    4.5735    0.7769    0.0000 O   0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
 19  2  1  6  0  0  0
 20  3  1  6  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  24  25
M  SBL   1  1  13
M  SMT   1 MeO
M  SBV   1  13    1.3639   -0.3660
M  SAL   2  2  26  27
M  SBL   2  1  26
M  SMT   2 OMe
M  SBV   2  26   -1.0740    0.2870
M  SAL   3  1  28
M  SBL   3  1  16
M  SMT   3 OH
M  SBV   3  16   -0.9750    0.5630
M  END
>  <NSC>
178249

>  <STRCTYPE>
K

>  <STRC>

$$$$$
180973
  Kekule  10110113572D

 41 42  0  0  0  0             55 V2000
   -3.6799    2.5085    0.0000 O   0  0  0  0  0  0
   -0.0599    0.4185    0.0000 C   0  0  0  0  0  0
    0.8790    0.9605    0.0000 C   0  0  0  0  0  0
    6.1650    1.0615    0.0000 C   0  0  0  0  0  0
   -1.8939    2.5195    0.0000 C   0  0  0  0  0  0
   -2.7969    1.9985    0.0000 C   0  0  0  0  0  0
   -0.9919    1.9985    0.0000 C   0  0  0  0  0  0
   -0.9919    0.9565    0.0000 C   0  0  0  0  0  0
   -2.7969    0.9565    0.0000 C   0  0  0  0  0  0
   -1.8939    0.4355    0.0000 C   0  0  0  0  0  0
   -6.9599    2.5085    0.0000 N   0  0  0  0  0  0
   -7.4799    3.4091    0.0000 C   0  0  0  0  0  0
   -5.9199    2.5085    0.0000 C   0  0  0  0  0  0
   -6.2099    2.5085    0.0000 C   0  0  0  0  0  0
   -4.9599    2.5085    0.0000 C   0  0  0  0  0  0
   -0.0599   -0.6514    0.0000 C   0  0  0  0  0  0
    0.8406   -1.1715    0.0000 C   0  0  0  0  0  0
    0.8406   -2.2115    0.0000 C   0  0  0  0  0  0
   -0.0599   -2.7315    0.0000 C   0  0  0  0  0  0
   -0.9606   -2.2115    0.0000 C   0  0  0  0  0  0
   -0.9606   -1.1715    0.0000 C   0  0  0  0  0  0
    0.8790    1.9315    0.0000 C   0  0  0  0  0  0
   -0.0216    2.4515    0.0000 C   0  0  0  0  0  0
   -0.0216    3.4915    0.0000 C   0  0  0  0  0  0
    0.8790    4.0115    0.0000 C   0  0  0  0  0  0
    1.7796    3.4915    0.0000 C   0  0  0  0  0  0
    1.7796    2.4515    0.0000 C   0  0  0  0  0  0
    1.7710    0.4455    0.0000 C   0  0  0  0  0  0
    2.6716    0.9654    0.0000 C   0  0  0  0  0  0
    5.0650    1.0615    0.0000 O   0  0  0  0  0  0
    6.1650    2.1615    0.0000 C   0  0  0  0  0  0
    6.1650    0.0295    0.0000 C   0  0  0  0  0  0
    7.1950    1.0615    0.0000 C   0  0  0  0  0  0
    7.7149    1.9621    0.0000 O   0  0  0  0  0  0
    7.7149    0.1608    0.0000 O   0  0  0  0  0  0
    7.5050    0.0295    0.0000 C   0  0  0  0  0  0
    8.0249    0.9301    0.0000 O   0  0  0  0  0  0
    8.0249   -0.8711    0.0000 O   0  0  0  0  0  0
    7.4750    2.1615    0.0000 C   0  0  0  0  0  0
    7.9949    3.0621    0.0000 O   0  0  0  0  0  0
    7.9949    1.2608    0.0000 O   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 31 39  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  3  11  12  13
M  SBL   1  1  20
M  SMT   1 Me2N
M  SBV   1  20    0.7500    0.0000
M  SAL   2  1  14
M  SBL   2  2  20  21
M  SMT   2 CH2
M  SBV   2  20   -0.7500    0.0000
M  SBV   2  21    1.2500    0.0000
M  SAL   3  1  15
M  SBL   3  2   2  21
M  SMT   3 CH2
M  SBV   3   2    1.2799    0.0000
M  SBV   3  21   -1.2500    0.0000
M  SAL   4  6  16  17  18  19  20  21
M  SBL   4  1   5
M  SMT   4 Ph
M  SBV   4   5    0.0000    1.0699
M  SAL   5  6  22  23  24  25  26  27
M  SBL   5  1   6
M  SMT   5 Ph
M  SBV   5   6    0.0000   -0.9710
M  SAL   6  2  28  29
M  SBL   6  1   7
M  SMT   6 Et
M  SBV   6   7   -0.8919    0.5149
M  SAL   7  1  30
M  SBL   7  1   8
M  SMT   7 HO
M  SBV   7   8    1.1000    0.0000
M  SAL   8  1  31
M  SBL   8  2   9  35
M  SMT   8 CH2
M  SBV   8   9    0.0000   -1.1000
M  SBV   8  35    1.3099    0.0000
M  SAL   9  1  32
M  SBL   9  2  10  36
M  SMT   9 CH2
M  SBV   9  10    0.0000    1.0320
M  SBV   9  36    1.3399    0.0000
M  SAL  10  3  33  34  35
M  SBL  10  1  11
M  SMT  10 CO2H
M  SBV  10  11   -1.0299    0.0000
M  SAL  11  3  36  37  38
M  SBL  11  1  36
M  SMT  11 CO2H
M  SBV  11  36   -1.3399    0.0000
M  SAL  12  3  39  40  41
M  SBL  12  1  35
M  SMT  12 CO2H
M  SBV  12  35   -1.3099    0.0000
M  END
>  <NSC>
180973

>  <STRCTYPE>
K

>  <STRC>

$$$$$
181486
  Kekule  10110113572D

 43 50  0  0  0  0             14 V2000
   -2.7249   -1.7955    0.0000 H   0  0  0  0  0  0
   -2.3899   -1.7055    0.0000 N   0  0  0  0  0  0
    2.2699   -1.1455    0.0000 O   0  0  0  0  0  0
    2.2699   -3.2465    0.0000 O   0  0  0  0  0  0
    3.1099    4.5444    0.0000 O   0  0  0  0  0  0
    4.9600    0.4004    0.0000 N   0  0  0  0  0  0
   -3.1699    1.9444    0.0000 C   0  0  0  0  0  0
   -2.2599    1.4194    0.0000 C   0  0  0  0  0  0
   -4.0799    1.4194    0.0000 C   0  0  0  0  0  0
   -2.2599    0.3684    0.0000 C   0  0  0  0  0  0
   -4.0799    0.3684    0.0000 C   0  0  0  0  0  0
   -1.4800   -0.0815    0.0000 C   0  0  0  0  0  0
   -3.1699   -0.1565    0.0000 C   0  0  0  0  0  0
   -1.4800   -1.1805    0.0000 C   0  0  0  0  0  0
   -0.5699   -1.7055    0.0000 C   0  0  0  0  0  0
    0.4599   -1.1805    0.0000 C   0  0  0  0  0  0
    1.3600   -1.6705    0.0000 C   0  0  0  0  0  0
    1.3600   -2.7215    0.0000 C   0  0  0  0  0  0
   -0.5699   -2.7565    0.0000 C   0  0  0  0  0  0
    0.4599   -3.2815    0.0000 C   0  0  0  0  0  0
   -1.4800   -3.2815    0.0000 C   0  0  0  0  0  0
    3.1099    3.5444    0.0000 C   0  0  0  0  0  0
    4.0199    3.0194    0.0000 C   0  0  0  0  0  0
    2.2000    3.0194    0.0000 C   0  0  0  0  0  0
    4.0199    1.9684    0.0000 C   0  0  0  0  0  0
    2.2000    1.9684    0.0000 C   0  0  0  0  0  0
    3.1099    1.4434    0.0000 C   0  0  0  0  0  0
    3.1099    0.4174    0.0000 C   0  0  0  0  0  0
    4.0499   -0.1245    0.0000 C   0  0  0  0  0  0
    4.0499   -1.1755    0.0000 C   0  0  0  0  0  0
    3.1399   -1.7005    0.0000 C   0  0  0  0  0  0
    4.9600   -1.7005    0.0000 C   0  0  0  0  0  0
    5.8699   -0.1245    0.0000 C   0  0  0  0  0  0
    5.8699   -1.1755    0.0000 C   0  0  0  0  0  0
    4.9600   -2.7515    0.0000 C   0  0  0  0  0  0
    3.1399   -2.7515    0.0000 C   0  0  0  0  0  0
    4.0499   -3.2765    0.0000 C   0  0  0  0  0  0
   -2.3899   -2.7565    0.0000 C   0  0  0  0  0  0
   -5.1759    1.7124    0.0000 O   0  0  0  0  0  0
   -5.9180    0.9696    0.0000 C   0  0  0  0  0  0
    4.0499   -4.3395    0.0000 O   0  0  0  0  0  0
    4.9593   -4.8644    0.0000 C   0  0  0  0  0  0
    5.9800    0.6734    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 38  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6 29  1  0  0  0  0
  6 33  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 36  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  39  40
M  SBL   1  1  17
M  SMT   1 MeO
M  SBV   1  17    1.0959   -0.2929
M  SAL   2  2  41  42
M  SBL   2  1  48
M  SMT   2 OMe
M  SBV   2  48    0.0000    1.0629
M  SAL   3  1  43
M  SBL   3  1  12
M  SMT   3 Me
M  SBV   3  12   -1.0199   -0.2729
M  END
>  <NSC>
181486

>  <STRCTYPE>
K

>  <STRC>

$$$$$
182986
  Kekule  10110113572D

 26 28  0  0  0  0             30 V2000
   -2.9474   -0.4424    0.0000 N   0  0  0  0  0  0
   -2.4664    1.2645    0.0000 O   0  0  0  0  0  0
    1.3685   -0.9504    0.0000 O   0  0  0  0  0  0
    1.5925    0.6624    0.0000 N   0  0  0  0  0  0
   -0.4674    1.2154    0.0000 C   0  0  0  0  0  0
   -1.4244    0.6624    0.0000 C   0  0  0  0  0  0
    0.4895    0.6624    0.0000 C   0  0  0  0  0  0
   -1.4244   -0.4424    0.0000 C   0  0  0  0  0  0
    0.4895   -0.4424    0.0000 C   0  0  0  0  0  0
   -0.4674   -0.9954    0.0000 C   0  0  0  0  0  0
    2.1235    1.5825    0.0000 C   0  0  0  0  0  0
    2.6545    0.6624    0.0000 C   0  0  0  0  0  0
   -3.4904    0.4975    0.0000 C   0  0  0  0  0  0
   -4.0334   -0.4424    0.0000 C   0  0  0  0  0  0
   -0.4674    2.2165    0.0000 N   0  0  0  0  0  0
   -0.4674   -2.0545    0.0000 N   0  0  0  0  0  0
    0.4855    2.2165    0.0000 C   0  0  0  0  0  0
    1.0404    3.1777    0.0000 O   0  0  0  0  0  0
    0.4365   -2.0545    0.0000 C   0  0  0  0  0  0
    0.9914   -1.0932    0.0000 O   0  0  0  0  0  0
    2.1565   -2.0545    0.0000 O   0  0  0  0  0  0
    2.7114   -1.0932    0.0000 C   0  0  0  0  0  0
    3.8214   -1.0932    0.0000 C   0  0  0  0  0  0
    2.2055    2.2165    0.0000 O   0  0  0  0  0  0
    2.7604    3.1777    0.0000 C   0  0  0  0  0  0
    3.8704    3.1777    0.0000 C   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  15
M  SBL   1  2  11  19
M  SMT   1 NH
M  SBV   1  11    0.0000   -1.0010
M  SBV   1  19    0.9530    0.0000
M  SAL   2  1  16
M  SBL   2  2  16  20
M  SMT   2 NH
M  SBV   2  16    0.0000    1.0590
M  SBV   2  20    0.9039    0.0000
M  SAL   3  2  17  18
M  SBL   3  2  19  22
M  SMT   3 C(O)
M  SBV   3  19   -0.9530    0.0000
M  SBV   3  22    1.7199    0.0000
M  SAL   4  2  19  20
M  SBL   4  2  20  24
M  SMT   4 C(O)
M  SBV   4  20   -0.9039    0.0000
M  SBV   4  24    1.7199    0.0000
M  SAL   5  3  21  22  23
M  SBL   5  1  24
M  SMT   5 OEt
M  SBV   5  24   -1.7199    0.0000
M  SAL   6  3  24  25  26
M  SBL   6  1  22
M  SMT   6 OEt
M  SBV   6  22   -1.7199    0.0000
M  END
>  <NSC>
182986

>  <STRCTYPE>
K

>  <STRC>

$$$$$
183359
  Kekule  10110113572D

 23 24  0  0  0  0             34 V2000
   -2.8895   -0.2315    0.0000 S   0  0  0  0  0  0
   -1.9074    0.4824    0.0000 Sn  0  0  0  0  0  0
   -0.9254   -0.2315    0.0000 N   0  0  0  0  0  0
    3.8535    0.3754    0.0000 C   0  0  0  0  0  0
    2.8025   -0.2315    0.0000 C   0  0  0  0  0  0
    4.9035   -0.2315    0.0000 C   0  0  0  0  0  0
    2.8025   -1.4445    0.0000 C   0  0  0  0  0  0
    4.9035   -1.4445    0.0000 C   0  0  0  0  0  0
    3.8525   -2.0514    0.0000 C   0  0  0  0  0  0
   -2.5145   -1.3855    0.0000 C   0  0  0  0  0  0
   -1.3004   -1.3855    0.0000 C   0  0  0  0  0  0
   -5.5574    1.7874    0.0000 C   0  0  0  0  0  0
   -4.7874    1.7874    0.0000 C   0  0  0  0  0  0
   -4.1825    2.8353    0.0000 C   0  0  0  0  0  0
   -2.2574    1.7874    0.0000 C   0  0  0  0  0  0
    0.5515   -0.2315    0.0000 S   0  0  0  0  0  0
    0.5514    0.9784    0.0000 O   0  0  0  0  0  0
    1.7615   -0.2314    0.0000 O   0  0  0  0  0  0
    0.6215    2.0174    0.0000 C   0  0  0  0  0  0
    1.6823    1.4356    0.0000 C   0  0  0  0  0  0
    2.7167    2.0634    0.0000 C   0  0  0  0  0  0
    3.1844    2.0174    0.0000 C   0  0  0  0  0  0
    5.8194   -1.9735    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  12
M  SBL   1  1  17
M  SMT   1 Me
M  SBV   1  17    0.7699    0.0000
M  SAL   2  2  13  14
M  SBL   2  2  17  19
M  SMT   2 (CH2)2
M  SBV   2  17   -0.7699    0.0000
M  SBV   2  19    1.9250   -1.0478
M  SAL   3  1  15
M  SBL   3  2   4  19
M  SMT   3 CH2
M  SBV   3   4    0.3499   -1.3049
M  SBV   3  19   -1.9250    1.0478
M  SAL   4  3  16  17  18
M  SBL   4  2   7  11
M  SMT   4 SO2
M  SBV   4   7   -1.4770    0.0000
M  SBV   4  11    2.2509    0.0000
M  SAL   5  3  19  20  21
M  SBL   5  2   5  24
M  SMT   5 (CH2)3
M  SBV   5   5   -2.5290   -1.5349
M  SBV   5  24    0.4677   -0.0459
M  SAL   6  1  22
M  SBL   6  1  24
M  SMT   6 Me
M  SBV   6  24   -0.4677    0.0459
M  SAL   7  1  23
M  SBL   7  1  15
M  SMT   7 Me
M  SBV   7  15   -0.9159    0.5289
M  END
>  <NSC>
183359

>  <STRCTYPE>
K

>  <STRC>

$$$$$
184398
  Kekule  10110113572D

 35 39  0  0  0  0             34 V2000
   -3.6689   -0.0634    0.0000 O   0  0  0  0  0  0
    1.2990   -2.1844    0.0000 O   0  0  0  0  0  0
    1.2990    2.0855    0.0000 O   0  0  0  0  0  0
    3.2029    1.0355    0.0000 C   0  0  0  0  0  0
    3.2029    3.1955    0.0000 O   0  0  0  0  0  0
    4.1550    0.4855    0.0000 C   0  0  0  0  0  0
    5.1069    2.1345    0.0000 C   0  0  0  0  0  0
    3.2029    2.1345    0.0000 C   0  0  0  0  0  0
    4.1550    2.6844    0.0000 C   0  0  0  0  0  0
    5.1069    1.0355    0.0000 C   0  0  0  0  0  0
    2.2509    0.4855    0.0000 C   0  0  0  0  0  0
    1.2990    1.0355    0.0000 C   0  0  0  0  0  0
    0.3470    0.4855    0.0000 C   0  0  0  0  0  0
   -0.6049    1.0355    0.0000 C   0  0  0  0  0  0
   -1.5570    0.4855    0.0000 C   0  0  0  0  0  0
   -1.5570   -0.6135    0.0000 C   0  0  0  0  0  0
    0.3470   -0.6135    0.0000 C   0  0  0  0  0  0
    2.2509   -0.6135    0.0000 C   0  0  0  0  0  0
    4.1550   -0.6135    0.0000 C   0  0  0  0  0  0
   -2.7170   -0.6135    0.0000 C   0  0  0  0  0  0
   -2.7170   -1.7124    0.0000 C   0  0  0  0  0  0
   -0.6049   -1.1624    0.0000 C   0  0  0  0  0  0
    1.2990   -1.1624    0.0000 C   0  0  0  0  0  0
    3.2029   -1.1624    0.0000 C   0  0  0  0  0  0
   -3.6689   -2.2624    0.0000 C   0  0  0  0  0  0
   -4.6209   -0.6135    0.0000 C   0  0  0  0  0  0
   -4.6209   -1.7124    0.0000 C   0  0  0  0  0  0
   -5.8350    0.2385    0.0000 C   0  0  0  0  0  0
   -5.6929   -2.3314    0.0000 O   0  0  0  0  0  0
   -3.6689   -3.2355    0.0000 O   0  0  0  0  0  0
   -0.6049   -2.1855    0.0000 O   0  0  0  0  0  0
    2.0640    3.0085    0.0000 O   0  0  0  0  0  0
    5.0250   -0.0164    0.0000 O   0  0  0  0  0  0
    5.3639    3.0945    0.0000 O   0  0  0  0  0  0
    6.0469    2.3865    0.0000 C   0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
 11 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  28
M  SBL   1  1  38
M  SMT   1 Me
M  SBV   1  38    1.2140   -0.8520
M  SAL   2  1  29
M  SBL   2  1  39
M  SMT   2 HO
M  SBV   2  39    1.0719    0.6190
M  SAL   3  1  30
M  SBL   3  1  36
M  SMT   3 OH
M  SBV   3  36    0.0000    0.9730
M  SAL   4  1  31
M  SBL   4  1  34
M  SMT   4 HO
M  SBV   4  34    0.0000    1.0230
M  SAL   5  1  32
M  SBL   5  1   8
M  SMT   5 HO
M  SBV   5   8    1.1389   -1.9729
M  SAL   6  1  33
M  SBL   6  1  12
M  SMT   6 OH
M  SBV   6  12   -0.8700    0.5020
M  SAL   7  1  34
M  SBL   7  1  15
M  SMT   7 OH
M  SBV   7  15   -0.2569   -0.9599
M  SAL   8  1  35
M  SBL   8  1  16
M  SMT   8 Me
M  SBV   8  16   -0.9399   -0.2519
M  END
>  <NSC>
184398

>  <STRCTYPE>
K

>  <STRC>

$$$$$
184403
  Kekule  10110113572D

 32 32  0  0  0  0             27 V2000
   -5.7795    1.5000    0.0000 N   0  0  0  0  0  0
   -3.0095   -0.2199    0.0000 R   0  0  0  0  0  0
   -0.3695   -3.4600    0.0000 Cl  0  5  0  0  0  0
    4.0404   -0.2699    0.0000 N   0  0  0  0  0  0
    3.9904    3.0499    0.0000 C   0  0  0  0  0  0
    3.0335    2.4979    0.0000 C   0  0  0  0  0  0
    4.9475    2.4979    0.0000 C   0  0  0  0  0  0
    5.9275    3.0519    0.0000 C   0  0  0  0  0  0
    6.8835    2.5000    0.0000 C   0  0  0  0  0  0
    3.0335    1.3929    0.0000 C   0  0  0  0  0  0
    4.9475    1.3929    0.0000 C   0  0  0  0  0  0
    6.8835    1.3949    0.0000 C   0  0  0  0  0  0
    2.1275    0.8349    0.0000 C   0  0  0  0  0  0
    1.1704    1.3869    0.0000 C   0  0  0  0  0  0
    0.2145    0.8349    0.0000 C   0  0  0  0  0  0
    3.9904    0.8410    0.0000 C   0  0  0  0  0  0
    5.9275    0.8429    0.0000 C   0  0  0  0  0  0
    0.2145   -0.2699    0.0000 C   0  0  0  0  0  0
    2.1275   -0.2699    0.0000 C   0  0  0  0  0  0
    1.1704   -0.8220    0.0000 C   0  0  0  0  0  0
    3.0835   -0.8220    0.0000 C   0  0  0  0  0  0
   -6.7364    2.0519    0.0000 C   0  0  0  0  0  0
   -7.6925    1.5000    0.0000 C   0  0  0  0  0  0
   -7.6925    0.3949    0.0000 C   0  0  0  0  0  0
   -6.7364   -0.1570    0.0000 C   0  0  0  0  0  0
   -5.7795    0.3949    0.0000 C   0  0  0  0  0  0
   -6.5194   -2.2200    0.0000 Cl  0  0  0  0  0  0
   -0.8174    1.4299    0.0000 O   0  0  0  0  0  0
   -0.7924   -0.8510    0.0000 O   0  0  0  0  0  0
    4.6104   -1.2570    0.0000 C   0  0  0  0  0  0
    7.8225    3.0419    0.0000 O   0  0  0  0  0  0
    7.8695    0.8260    0.0000 O   0  0  0  0  0  0
  1 26  2  0  0  0  0
  1 22  1  0  0  0  0
  4 21  2  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
A    2
1/2
M  CHG  1   3  -1
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  27
M  SMT   1 HCl
M  SAL   2  1  28
M  SBL   2  1  24
M  SMT   2 HO
M  SBV   2  24    1.0320   -0.5949
M  SAL   3  1  29
M  SBL   3  1  26
M  SMT   3 HO
M  SBV   3  26    1.0070    0.5810
M  SAL   4  1  30
M  SBL   4  1   5
M  SMT   4 Me
M  SBV   4   5   -0.5699    0.9870
M  SAL   5  1  31
M  SBL   5  1  13
M  SMT   5 OH
M  SBV   5  13   -0.9390   -0.5419
M  SAL   6  1  32
M  SBL   6  1  19
M  SMT   6 OH
M  SBV   6  19   -0.9859    0.5689
M  END
>  <NSC>
184403

>  <STRCTYPE>
K

>  <STRC>

$$$$$
185056
  Kekule  10110113572D

 24 25  0  0  0  0             31 V2000
   -5.0485   -0.1635    0.0000 O   0  0  0  0  0  0
   -4.8415   -2.1614    0.0000 Cl  0  0  0  0  0  0
   -0.8555   -0.1635    0.0000 O   0  0  0  0  0  0
    1.8074    1.7974    0.0000 N   0  0  0  0  0  0
    5.4135    1.8304    0.0000 N   0  0  0  0  0  0
    0.6745    1.1434    0.0000 C   0  0  0  0  0  0
    0.6745   -0.1635    0.0000 C   0  0  0  0  0  0
    1.8074   -0.8174    0.0000 C   0  0  0  0  0  0
    2.9395   -0.1635    0.0000 C   0  0  0  0  0  0
    2.9395    1.1434    0.0000 C   0  0  0  0  0  0
   -7.1695    0.4904    0.0000 C   0  0  0  0  0  0
   -8.3015   -0.1635    0.0000 C   0  0  0  0  0  0
   -6.0364   -0.1635    0.0000 C   0  0  0  0  0  0
   -8.3015   -1.4714    0.0000 C   0  0  0  0  0  0
   -6.0364   -1.4714    0.0000 C   0  0  0  0  0  0
   -7.1695   -2.1255    0.0000 C   0  0  0  0  0  0
   -4.2265   -0.1635    0.0000 C   0  0  0  0  0  0
   -2.7965   -0.1635    0.0000 C   0  0  0  0  0  0
   -3.4464    0.9623    0.0000 O   0  0  0  0  0  0
    4.1294    1.8304    0.0000 C   0  0  0  0  0  0
    6.1935    1.8304    0.0000 N   0  0  0  0  0  0
    7.2935    1.8304    0.0000 C   0  0  0  0  0  0
    7.9434    2.9563    0.0000 S   0  0  0  0  0  0
    8.3535    1.8304    0.0000 N   0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 20  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  17
M  SBL   1  2   2  21
M  SMT   1 CH2
M  SBV   1   2   -0.8220    0.0000
M  SBV   1  21    1.4299    0.0000
M  SAL   2  2  18  19
M  SBL   2  2   5  21
M  SMT   2 C(O)
M  SBV   2   5    1.9409    0.0000
M  SBV   2  21   -1.4299    0.0000
M  SAL   3  1  20
M  SBL   3  2   8  14
M  SMT   3 CH
M  SBV   3   8    1.2840    0.0000
M  SBV   3  14   -1.1899   -0.6869
M  SAL   4  1  21
M  SBL   4  2   9  23
M  SMT   4 NH
M  SBV   4   9   -0.7799    0.0000
M  SBV   4  23    1.1000    0.0000
M  SAL   5  2  22  23
M  SBL   5  2  23  25
M  SMT   5 CS
M  SBV   5  23   -1.1000    0.0000
M  SBV   5  25    1.0599    0.0000
M  SAL   6  1  24
M  SBL   6  1  25
M  SMT   6 NH2
M  SBV   6  25   -1.0599    0.0000
M  END
>  <NSC>
185056

>  <STRCTYPE>
K

>  <STRC>

$$$$$
185065
  Kekule  10110113572D

 19 20  0  0  0  0             26 V2000
   -3.9719    0.4464    0.0000 N   0  0  0  0  0  0
   -0.3489   -0.2015    0.0000 N   0  0  0  0  0  0
    5.7550    1.7434    0.0000 N   0  0  0  0  0  0
    4.6319    1.0944    0.0000 C   0  0  0  0  0  0
    4.6319   -0.2015    0.0000 C   0  0  0  0  0  0
    5.7550   -0.8505    0.0000 C   0  0  0  0  0  0
    6.8779   -0.2015    0.0000 C   0  0  0  0  0  0
    6.8779    1.0944    0.0000 C   0  0  0  0  0  0
   -5.0949   -0.2015    0.0000 C   0  0  0  0  0  0
   -5.0949   -1.4984    0.0000 C   0  0  0  0  0  0
   -3.9719   -2.1464    0.0000 C   0  0  0  0  0  0
   -2.8489   -1.4984    0.0000 C   0  0  0  0  0  0
   -2.8489   -0.2015    0.0000 C   0  0  0  0  0  0
   -6.3309   -2.2114    0.0000 O   0  0  0  0  0  0
   -1.4989   -0.2015    0.0000 C   0  0  0  0  0  0
    0.4620   -0.2015    0.0000 N   0  0  0  0  0  0
    1.4320   -0.2015    0.0000 C   0  0  0  0  0  0
    2.0769    0.9156    0.0000 S   0  0  0  0  0  0
    2.4320   -0.2015    0.0000 N   0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  14
M  SBL   1  1  14
M  SMT   1 HO
M  SBV   1  14    1.2360    0.7129
M  SAL   2  1  15
M  SBL   2  2   3  17
M  SMT   2 CH
M  SBV   2   3    1.1499    0.0000
M  SBV   2  17   -1.3500    0.0000
M  SAL   3  1  16
M  SBL   3  2   4  18
M  SMT   3 NH
M  SBV   3   4   -0.8109    0.0000
M  SBV   3  18    0.9699    0.0000
M  SAL   4  2  17  18
M  SBL   4  2  18  20
M  SMT   4 CS
M  SBV   4  18   -0.9699    0.0000
M  SBV   4  20    1.0000    0.0000
M  SAL   5  1  19
M  SBL   5  2   9  20
M  SMT   5 NH
M  SBV   5   9    2.2000    0.0000
M  SBV   5  20   -1.0000    0.0000
M  END
>  <NSC>
185065

>  <STRCTYPE>
K

>  <STRC>

$$$$$
191384
  Kekule  10110113572D

 20 21  0  0  0  0             24 V2000
   -1.8934    0.4914    0.0000 C   0  0  0  0  0  0
   -1.2584    0.1244    0.0000 C   0  0  0  0  0  0
   -2.5285    0.1244    0.0000 C   0  0  0  0  0  0
   -1.2584   -0.6085    0.0000 C   0  0  0  0  0  0
   -2.5285   -0.6085    0.0000 C   0  0  0  0  0  0
   -1.8934   -0.9745    0.0000 C   0  0  0  0  0  0
    2.9924    0.4914    0.0000 C   0  0  0  0  0  0
    3.6274    0.1244    0.0000 C   0  0  0  0  0  0
    2.3574    0.1244    0.0000 C   0  0  0  0  0  0
    3.6274   -0.6085    0.0000 C   0  0  0  0  0  0
    2.3574   -0.6085    0.0000 C   0  0  0  0  0  0
    2.9924   -0.9745    0.0000 C   0  0  0  0  0  0
   -3.4794   -1.1575    0.0000 C   0  0  0  0  0  0
   -1.8934    1.1214    0.0000 C   0  0  0  0  0  0
   -0.5724   -1.0045    0.0000 C   0  0  0  0  0  0
   -0.5035    0.1244    0.0000 N   0  0  0  0  0  0
   -0.1335    0.7653    0.0000 C   0  0  0  0  0  0
    0.6064    0.7653    0.0000 O   0  0  0  0  0  0
   -0.5034    1.4062    0.0000 C   0  0  0  0  0  0
    1.3465    0.1244    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  13
M  SBL   1  1  10
M  SMT   1 Me
M  SBV   1  10    0.9509    0.5489
M  SAL   2  1  14
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3    0.0000   -0.6299
M  SAL   3  1  15
M  SBL   3  1   8
M  SMT   3 Me
M  SBV   3   8   -0.6860    0.3960
M  SAL   4  4  16  17  18  19
M  SBL   4  2   5  21
M  SMT   4 NHCOCH
M  SBV   4   5   -0.7549    0.0000
M  SBV   4  21    1.8499   -1.2817
M  SAL   5  1  20
M  SBL   5  2  15  21
M  SMT   5 CH
M  SBV   5  15    1.0109    0.0000
M  SBV   5  21   -1.8499    1.2817
M  END
>  <NSC>
191384

>  <STRCTYPE>
K

>  <STRC>

$$$$$
191389
  Kekule  10110113572D

 19 20  0  0  0  0             20 V2000
    2.9919    0.9090    0.0000 C   0  0  0  0  0  0
    2.3559    0.5419    0.0000 C   0  0  0  0  0  0
    3.6279    0.5419    0.0000 C   0  0  0  0  0  0
    3.6279   -0.1919    0.0000 C   0  0  0  0  0  0
    2.3559   -0.1919    0.0000 C   0  0  0  0  0  0
    2.9919   -0.5589    0.0000 C   0  0  0  0  0  0
   -1.8950    0.9090    0.0000 C   0  0  0  0  0  0
   -2.5300    0.5419    0.0000 C   0  0  0  0  0  0
   -1.2590    0.5419    0.0000 C   0  0  0  0  0  0
   -1.2590   -0.1919    0.0000 C   0  0  0  0  0  0
   -2.5300   -0.1919    0.0000 C   0  0  0  0  0  0
   -1.8950   -0.5589    0.0000 C   0  0  0  0  0  0
   -3.4720   -0.7360    0.0000 C   0  0  0  0  0  0
   -0.5810   -0.5829    0.0000 C   0  0  0  0  0  0
   -0.5050    0.5419    0.0000 N   0  0  0  0  0  0
   -0.1350    1.1828    0.0000 C   0  0  0  0  0  0
    0.6049    1.1828    0.0000 O   0  0  0  0  0  0
   -0.5049    1.8237    0.0000 C   0  0  0  0  0  0
    1.3449    0.5419    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  13
M  SBL   1  1  16
M  SMT   1 Me
M  SBV   1  16    0.9420    0.5440
M  SAL   2  1  14
M  SBL   2  1  14
M  SMT   2 Me
M  SBV   2  14   -0.6780    0.3909
M  SAL   3  4  15  16  17  18
M  SBL   3  2  12  20
M  SMT   3 NHCOCH
M  SBV   3  12   -0.7540    0.0000
M  SBV   3  20    1.8499   -1.2817
M  SAL   4  1  19
M  SBL   4  2   4  20
M  SMT   4 CH
M  SBV   4   4    1.0110    0.0000
M  SBV   4  20   -1.8499    1.2817
M  END
>  <NSC>
191389

>  <STRCTYPE>
K

>  <STRC>

$$$$$
191392
  Kekule  10110113572D

 19 20  0  0  0  0             16 V2000
   -2.4029   -1.0190    0.0000 Cl  0  0  0  0  0  0
    2.4660    1.1909    0.0000 C   0  0  0  0  0  0
    1.8280    0.8230    0.0000 C   0  0  0  0  0  0
    3.1039    0.8230    0.0000 C   0  0  0  0  0  0
    3.1039    0.0870    0.0000 C   0  0  0  0  0  0
    1.8280    0.0870    0.0000 C   0  0  0  0  0  0
    2.4660   -0.2809    0.0000 C   0  0  0  0  0  0
   -2.4029    1.1909    0.0000 C   0  0  0  0  0  0
   -3.0399    0.8230    0.0000 C   0  0  0  0  0  0
   -1.7649    0.8230    0.0000 C   0  0  0  0  0  0
   -1.7649    0.0870    0.0000 C   0  0  0  0  0  0
   -3.0399    0.0870    0.0000 C   0  0  0  0  0  0
   -2.4029   -0.2809    0.0000 C   0  0  0  0  0  0
   -1.1329   -0.2790    0.0000 C   0  0  0  0  0  0
   -1.0029    0.8230    0.0000 N   0  0  0  0  0  0
   -0.6330    1.4638    0.0000 C   0  0  0  0  0  0
    0.1069    1.4638    0.0000 O   0  0  0  0  0  0
   -1.0029    2.1047    0.0000 C   0  0  0  0  0  0
    0.8470    0.8230    0.0000 C   0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  14
M  SBL   1  1  15
M  SMT   1 Me
M  SBV   1  15   -0.6320    0.3660
M  SAL   2  4  15  16  17  18
M  SBL   2  2  13  20
M  SMT   2 NHCOCH
M  SBV   2  13   -0.7620    0.0000
M  SBV   2  20    1.8499   -1.2817
M  SAL   3  1  19
M  SBL   3  2   5  20
M  SMT   3 CH
M  SBV   3   5    0.9809    0.0000
M  SBV   3  20   -1.8499    1.2817
M  END
>  <NSC>
191392

>  <STRCTYPE>
K

>  <STRC>

$$$$$
191393
  Kekule  10110113572D

 19 20  0  0  0  0             16 V2000
   -0.9929   -1.1005    0.0000 Cl  0  0  0  0  0  0
   -2.3729    0.4324    0.0000 C   0  0  0  0  0  0
   -3.0109    0.0644    0.0000 C   0  0  0  0  0  0
   -1.7350    0.0644    0.0000 C   0  0  0  0  0  0
   -1.7350   -0.6725    0.0000 C   0  0  0  0  0  0
   -3.0109   -0.6725    0.0000 C   0  0  0  0  0  0
   -2.3729   -1.0405    0.0000 C   0  0  0  0  0  0
    2.4660    0.4324    0.0000 C   0  0  0  0  0  0
    1.8280    0.0644    0.0000 C   0  0  0  0  0  0
    3.1039    0.0644    0.0000 C   0  0  0  0  0  0
    3.1039   -0.6725    0.0000 C   0  0  0  0  0  0
    1.8280   -0.6725    0.0000 C   0  0  0  0  0  0
    2.4660   -1.0405    0.0000 C   0  0  0  0  0  0
   -2.3729    1.0624    0.0000 C   0  0  0  0  0  0
   -1.0029    0.0644    0.0000 N   0  0  0  0  0  0
   -0.6330    0.7053    0.0000 C   0  0  0  0  0  0
    0.1069    0.7053    0.0000 O   0  0  0  0  0  0
   -1.0029    1.3462    0.0000 C   0  0  0  0  0  0
    0.8470    0.0644    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  14
M  SBL   1  1   4
M  SMT   1 Me
M  SBV   1   4    0.0000   -0.6299
M  SAL   2  4  15  16  17  18
M  SBL   2  2   7  20
M  SMT   2 NHCOCH
M  SBV   2   7   -0.7320    0.0000
M  SBV   2  20    1.8499   -1.2817
M  SAL   3  1  19
M  SBL   3  2  13  20
M  SMT   3 CH
M  SBV   3  13    0.9809    0.0000
M  SBV   3  20   -1.8499    1.2817
M  END
>  <NSC>
191393

>  <STRCTYPE>
K

>  <STRC>

$$$$$
192965
  Kekule  10110113572D

 22 21  0  0  0  0             23 V2000
   -5.6407   -2.7549    0.0000 R   0  0  0  0  0  0
   -4.0227    0.9049    0.0000 Ge  0  0  0  0  0  0
    0.6732    1.5060    0.0000 N   0  0  0  0  0  0
   -0.5917    1.8739    0.0000 C   0  0  0  0  0  0
   -1.3877    0.9049    0.0000 C   0  0  0  0  0  0
   -2.0467    2.0459    0.0000 C   0  0  0  0  0  0
   -3.3637    2.0459    0.0000 C   0  0  0  0  0  0
   -0.5257   -0.2560    0.0000 C   0  0  0  0  0  0
   -2.0467   -0.2360    0.0000 C   0  0  0  0  0  0
    0.7142    0.1899    0.0000 C   0  0  0  0  0  0
   -3.3637   -0.2360    0.0000 C   0  0  0  0  0  0
   -5.4177    1.6529    0.0000 C   0  0  0  0  0  0
   -6.5396    0.9574    0.0000 C   0  0  0  0  0  0
   -5.6387    0.4960    0.0000 C   0  0  0  0  0  0
   -6.5590    1.4422    0.0000 C   0  0  0  0  0  0
   -4.3907   -2.7549    0.0000 Cl  0  0  0  0  0  0
    1.7352    2.6380    0.0000 C   0  0  0  0  0  0
    3.0204    2.3371    0.0000 C   0  0  0  0  0  0
    3.9236    3.2998    0.0000 C   0  0  0  0  0  0
    4.8072    2.6380    0.0000 N   0  0  0  0  0  0
    6.0207    3.1572    0.0000 C   0  0  0  0  0  0
    4.6501    1.3273    0.0000 C   0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
A    1
2
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  12  13
M  SBL   1  1   3
M  SMT   1 Et
M  SBV   1   3    1.3950   -0.7479
M  SAL   2  2  14  15
M  SBL   2  1   4
M  SMT   2 Et
M  SBV   2   4    1.6160    0.4089
M  SAL   3  1  16
M  SMT   3 HCl
M  SAL   4  3  17  18  19
M  SBL   4  2   7  19
M  SMT   4 (CH2)3
M  SBV   4   7   -1.0620   -1.1319
M  SBV   4  19    0.8835   -0.6618
M  SAL   5  3  20  21  22
M  SBL   5  1  19
M  SMT   5 NMe2
M  SBV   5  19   -0.8835    0.6618
M  END
>  <NSC>
192965

>  <STRCTYPE>
K

>  <STRC>

$$$$$
196524
  Kekule  10110113572D

 31 34  0  0  0  0             35 V2000
   -1.9623    1.6014    0.0000 O   0  0  0  0  0  0
   -1.9623   -2.6705    0.0000 O   0  0  0  0  0  0
    2.7976    0.0514    0.0000 C   0  0  0  0  0  0
   -1.9623    0.6014    0.0000 C   0  0  0  0  0  0
   -2.9173    0.0504    0.0000 C   0  0  0  0  0  0
   -3.8373    0.6024    0.0000 C   0  0  0  0  0  0
   -4.7923    0.0514    0.0000 C   0  0  0  0  0  0
   -1.0073    0.0504    0.0000 C   0  0  0  0  0  0
   -0.0523    0.6014    0.0000 C   0  0  0  0  0  0
    0.9026    0.0504    0.0000 C   0  0  0  0  0  0
    1.8426    0.6024    0.0000 C   0  0  0  0  0  0
   -4.7923   -1.0514    0.0000 C   0  0  0  0  0  0
   -2.9173   -1.0525    0.0000 C   0  0  0  0  0  0
   -1.0073   -1.0525    0.0000 C   0  0  0  0  0  0
    0.9026   -1.0525    0.0000 C   0  0  0  0  0  0
    2.7976   -1.0514    0.0000 C   0  0  0  0  0  0
   -3.8373   -1.6025    0.0000 C   0  0  0  0  0  0
   -1.9623   -1.6035    0.0000 C   0  0  0  0  0  0
   -0.0523   -1.6035    0.0000 C   0  0  0  0  0  0
    1.8426   -1.6025    0.0000 C   0  0  0  0  0  0
   -3.8373   -2.6684    0.0000 O   0  0  0  0  0  0
   -0.0523    1.6024    0.0000 O   0  0  0  0  0  0
   -0.0523   -2.6705    0.0000 O   0  0  0  0  0  0
    1.8426   -2.6714    0.0000 O   0  0  0  0  0  0
    1.8426    2.7124    0.0000 C   0  0  0  0  0  0
    2.8039    3.2674    0.0000 O   0  0  0  0  0  0
    3.3596    1.0244    0.0000 O   0  0  0  0  0  0
    3.6426    2.7124    0.0000 O   0  0  0  0  0  0
    4.1976    3.6737    0.0000 C   0  0  0  0  0  0
    3.8476    0.3324    0.0000 C   0  0  0  0  0  0
    4.6323   -0.4526    0.0000 C   0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  21
M  SBL   1  1  28
M  SMT   1 HO
M  SBV   1  28    0.0000    1.0659
M  SAL   2  1  22
M  SBL   2  1  16
M  SMT   2 OH
M  SBV   2  16    0.0000   -1.0010
M  SAL   3  1  23
M  SBL   3  1  29
M  SMT   3 OH
M  SBV   3  29    0.0000    1.0670
M  SAL   4  1  24
M  SBL   4  1  30
M  SMT   4 OH
M  SBV   4  30    0.0000    1.0689
M  SAL   5  2  25  26
M  SBL   5  2  19  32
M  SMT   5 C(O)
M  SBV   5  19    0.0000   -2.1099
M  SBV   5  32    1.7999    0.0000
M  SAL   6  1  27
M  SBL   6  1   5
M  SMT   6 OH
M  SBV   6   5   -0.5620   -0.9729
M  SAL   7  2  28  29
M  SBL   7  1  32
M  SMT   7 OMe
M  SBV   7  32   -1.7999    0.0000
M  SAL   8  2  30  31
M  SBL   8  1   6
M  SMT   8 Et
M  SBV   8   6   -1.0499   -0.2810
M  END
>  <NSC>
196524

>  <STRCTYPE>
K

>  <STRC>

$$$$$
202000
  Kekule  10110113572D

 20 22  0  0  0  0              7 V2000
   -1.8835    2.1145    0.0000 O   0  0  0  0  0  0
   -0.9855   -2.3555    0.0000 Cl  0  0  0  0  0  0
   -0.6185    2.3655    0.0000 O   0  0  0  0  0  0
   -0.2515    1.2365    0.0000 N   0  0  0  0  0  0
    0.4064   -1.6724    0.0000 Cl  0  0  0  0  0  0
    1.3014    2.3655    0.0000 O   0  0  0  0  0  0
    1.8955    1.9345    0.0000 C   0  0  0  0  0  0
    1.6684    1.2365    0.0000 C   0  0  0  0  0  0
    0.9344    1.2365    0.0000 C   0  0  0  0  0  0
    0.7074    1.9345    0.0000 C   0  0  0  0  0  0
   -0.0245    1.9345    0.0000 C   0  0  0  0  0  0
   -1.2125    1.9345    0.0000 C   0  0  0  0  0  0
   -0.9855    1.2365    0.0000 C   0  0  0  0  0  0
   -0.9855   -0.1354    0.0000 C   0  0  0  0  0  0
   -1.6215   -0.5024    0.0000 C   0  0  0  0  0  0
   -0.3495   -0.5024    0.0000 C   0  0  0  0  0  0
   -0.3495   -1.2354    0.0000 C   0  0  0  0  0  0
   -1.6215   -1.2354    0.0000 C   0  0  0  0  0  0
   -0.9855   -1.6024    0.0000 C   0  0  0  0  0  0
   -0.9855    0.4955    0.0000 C   0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  20
M  SBL   1  2  15  18
M  SMT   1 CH
M  SBV   1  15    0.0000    0.7410
M  SBV   1  18    0.0000   -0.6310
M  END
>  <NSC>
202000

>  <STRCTYPE>
K

>  <STRC>

$$$$$
204985
  Kekule  10110113572D

 26 30  0  0  0  0             10 V2000
   -3.1160   -2.3555    0.0000 O   0  0  0  0  0  0
   -2.2040    0.2674    0.0000 H   0  0  0  0  0  0
   -2.2040   -2.9605    0.0000 H   0  0  0  0  0  0
   -1.3320   -2.3324    0.0000 O   0  0  0  0  0  0
    0.4839    0.7995    0.0000 O   0  0  0  0  0  0
    3.1749   -0.7544    0.0000 O   0  0  0  0  0  0
    2.2639    2.8835    0.0000 C   0  0  0  0  0  0
    1.3609    2.3625    0.0000 C   0  0  0  0  0  0
    3.1659    2.3625    0.0000 C   0  0  0  0  0  0
    3.1659    1.3205    0.0000 C   0  0  0  0  0  0
    1.3609    1.3205    0.0000 C   0  0  0  0  0  0
    2.2639    0.7995    0.0000 C   0  0  0  0  0  0
    2.2879   -0.2424    0.0000 C   0  0  0  0  0  0
    1.3859   -0.7635    0.0000 C   0  0  0  0  0  0
    0.4839   -0.2424    0.0000 C   0  0  0  0  0  0
   -0.4190   -0.7635    0.0000 C   0  0  0  0  0  0
    1.3859   -1.8055    0.0000 C   0  0  0  0  0  0
   -0.4190   -1.8055    0.0000 C   0  0  0  0  0  0
   -2.2040   -0.7635    0.0000 C   0  0  0  0  0  0
   -2.2040   -1.8294    0.0000 C   0  0  0  0  0  0
   -4.0240   -0.7635    0.0000 C   0  0  0  0  0  0
   -4.0240   -1.8314    0.0000 C   0  0  0  0  0  0
    0.4839   -2.3264    0.0000 C   0  0  0  0  0  0
    2.2820   -2.3224    0.0000 O   0  0  0  0  0  0
    3.1825   -1.8022    0.0000 C   0  0  0  0  0  0
    4.0839    0.7905    0.0000 O   0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
 19  2  1  6  0  0  0
 20  3  1  6  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  24  25
M  SBL   1  1  25
M  SMT   1 OMe
M  SBV   1  25   -0.8960    0.5169
M  SAL   2  1  26
M  SBL   2  1  15
M  SMT   2 OH
M  SBV   2  15   -0.9179    0.5299
M  END
>  <NSC>
204985

>  <STRCTYPE>
K

>  <STRC>

$$$$$
208734
  Kekule  10110113572D

 58 64  0  0  0  0             48 V2000
   -8.4090   -6.8000    0.0000 O   0  0  0  0  0  0
   -5.0989   -5.6669    0.0000 O   0  0  0  0  0  0
   -4.4449   -4.6370    0.0000 O   0  0  0  0  0  0
   -2.4820   -2.1670    0.0000 O   0  0  0  0  0  0
   -1.8279   -1.3270    0.0000 O   0  0  0  0  0  0
    0.1340    1.1429    0.0000 O   0  0  0  0  0  0
    0.7880    3.6729    0.0000 C   0  0  0  0  0  0
    0.7880    2.3629    0.0000 O   0  0  0  0  0  0
    5.3180    2.3629    0.0000 O   0  0  0  0  0  0
    5.3180    7.6129    0.0000 O   0  0  0  0  0  0
    5.3180    6.2929    0.0000 C   0  0  0  0  0  0
    6.4509    5.6389    0.0000 C   0  0  0  0  0  0
    0.7880    6.2890    0.0000 C   0  0  0  0  0  0
   -0.3449    5.6349    0.0000 C   0  0  0  0  0  0
    1.9209    5.6349    0.0000 C   0  0  0  0  0  0
    3.0540    6.2890    0.0000 C   0  0  0  0  0  0
    4.1869    5.6349    0.0000 C   0  0  0  0  0  0
    7.5409    6.2969    0.0000 C   0  0  0  0  0  0
    8.6739    5.6429    0.0000 C   0  0  0  0  0  0
   -0.3449    4.3269    0.0000 C   0  0  0  0  0  0
    1.9209    4.3269    0.0000 C   0  0  0  0  0  0
    4.1869    4.3269    0.0000 C   0  0  0  0  0  0
    6.4509    4.3309    0.0000 C   0  0  0  0  0  0
    8.6739    4.3349    0.0000 C   0  0  0  0  0  0
    3.0540    3.6729    0.0000 C   0  0  0  0  0  0
    5.3180    3.6769    0.0000 C   0  0  0  0  0  0
    7.5409    3.6809    0.0000 C   0  0  0  0  0  0
    0.7880    0.0099    0.0000 C   0  0  0  0  0  0
    0.1340   -1.1229    0.0000 C   0  0  0  0  0  0
   -1.1740   -1.1229    0.0000 C   0  0  0  0  0  0
   -1.1740    1.1429    0.0000 C   0  0  0  0  0  0
   -1.8279    0.0099    0.0000 C   0  0  0  0  0  0
   -1.8279   -3.3000    0.0000 C   0  0  0  0  0  0
   -2.4820   -4.4329    0.0000 C   0  0  0  0  0  0
   -3.7899   -4.4329    0.0000 C   0  0  0  0  0  0
   -4.4449   -3.3000    0.0000 C   0  0  0  0  0  0
   -4.4449   -6.8000    0.0000 C   0  0  0  0  0  0
   -5.0989   -7.9329    0.0000 C   0  0  0  0  0  0
   -6.4070   -7.9329    0.0000 C   0  0  0  0  0  0
   -6.4070   -5.6669    0.0000 C   0  0  0  0  0  0
   -7.0609   -6.8000    0.0000 C   0  0  0  0  0  0
   -3.7899   -2.1670    0.0000 C   0  0  0  0  0  0
   -6.4070   -6.9590    0.0000 C   0  0  0  0  0  0
   -3.7899   -3.5190    0.0000 C   0  0  0  0  0  0
   -3.7899   -5.7690    0.0000 O   0  0  0  0  0  0
   -1.5879    4.9169    0.0000 O   0  0  0  0  0  0
   -1.6520    6.3319    0.0000 C   0  0  0  0  0  0
   -2.7553    5.6444    0.0000 C   0  0  0  0  0  0
   -1.1740   -0.1390    0.0000 C   0  0  0  0  0  0
   -1.1740   -2.3870    0.0000 N   0  0  0  0  0  0
   -0.0481   -3.0369    0.0000 C   0  0  0  0  0  0
   -2.2998   -3.0369    0.0000 C   0  0  0  0  0  0
    0.7880    7.7029    0.0000 C   0  0  0  0  0  0
    1.9138    8.3529    0.0000 O   0  0  0  0  0  0
    2.7880    7.7029    0.0000 O   0  0  0  0  0  0
    3.4379    8.8288    0.0000 C   0  0  0  0  0  0
    3.0540    2.3629    0.0000 O   0  0  0  0  0  0
    7.5409    2.3629    0.0000 O   0  0  0  0  0  0
  1 41  2  0  0  0  0
  2 37  1  0  0  0  0
  2 40  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 42  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7  8  1  1  0  0  0
  8 28  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 53  1  6  0  0  0
 14 20  1  0  0  0  0
 14 46  1  1  0  0  0
 14 47  1  6  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 45  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 42 44  1  0  0  0  0
 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  43
M  SBL   1  1  57
M  SMT   1 Me
M  SBV   1  57    0.0000    1.2920
M  SAL   2  1  44
M  SBL   2  1  58
M  SMT   2 Me
M  SBV   2  58    0.0000    1.3520
M  SAL   3  1  45
M  SBL   3  1  51
M  SMT   3 OH
M  SBV   3  51    0.0000    1.3360
M  SAL   4  1  46
M  SBL   4  1  26
M  SMT   4 HO
M  SBV   4  26    1.2429    0.7179
M  SAL   5  2  47  48
M  SBL   5  1  27
M  SMT   5 Et
M  SBV   5  27    1.3070   -0.6970
M  SAL   6  1  49
M  SBL   6  1  47
M  SMT   6 Me
M  SBV   6  47    0.0000    1.2820
M  SAL   7  3  50  51  52
M  SBL   7  1  45
M  SMT   7 NMe2
M  SBV   7  45    0.0000    1.2640
M  SAL   8  2  53  54
M  SBL   8  2  24  63
M  SMT   8 C(O)
M  SBV   8  24    0.0000   -1.4139
M  SBV   8  63    2.0000    0.0000
M  SAL   9  2  55  56
M  SBL   9  1  63
M  SMT   9 OMe
M  SBV   9  63   -2.0000    0.0000
M  SAL  10  1  57
M  SBL  10  1  40
M  SMT  10 OH
M  SBV  10  40    0.0000    1.3099
M  SAL  11  1  58
M  SBL  11  1  41
M  SMT  11 OH
M  SBV  11  41    0.0000    1.3179
M  END
>  <NSC>
208734

>  <STRCTYPE>
K

>  <STRC>

$$$$$
208913
  Kekule  10110113572D

 22 24  0  0  0  0             25 V2000
   -7.6499   -0.1749    0.0000 C   0  0  0  0  0  0
   -4.9999    2.6949    0.0000 C   0  0  0  0  0  0
   -4.8999    0.8249    0.0000 C   0  0  0  0  0  0
   -4.8399   -2.9249    0.0000 C   0  0  0  0  0  0
   -3.8699   -0.2149    0.0000 C   0  0  0  0  0  0
   -3.0899   -1.0549    0.0000 C   0  0  0  0  0  0
   -3.0299   -2.9249    0.0000 C   0  0  0  0  0  0
   -2.5899    1.2849    0.0000 C   0  0  0  0  0  0
   -0.7499   -0.5849    0.0000 C   0  0  0  0  0  0
   -0.7799    2.6949    0.0000 C   0  0  0  0  0  0
    0.1900   -0.5849    0.0000 N   0  0  0  0  0  0
    1.1300   -0.5849    0.0000 C   0  0  0  0  0  0
    1.1300    0.2549    0.0000 O   0  0  0  0  0  0
    4.8800   -0.5849    0.0000 C   0  0  0  0  0  0
    4.8800    0.2549    0.0000 O   0  0  0  0  0  0
    5.7800   -0.5849    0.0000 O   0  0  0  0  0  0
    0.1900   -1.6150    0.0000 C   0  0  0  0  0  0
    2.0300   -0.5849    0.0000 N   0  0  0  0  0  0
    3.4700   -1.6150    0.0000 C   0  0  0  0  0  0
    3.4700   -0.5849    0.0000 C   0  0  0  0  0  0
    6.7200   -0.5849    0.0000 C   0  0  0  0  0  0
    8.0299    1.6839    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  17
M  SBL   1  1  15
M  SMT   1 CH3
M  SBV   1  15    0.0000    1.0299
M  SAL   2  1  18
M  SBL   2  2  17  22
M  SMT   2 NH
M  SBV   2  17   -0.8999    0.0000
M  SBV   2  22    1.4399    0.0000
M  SAL   3  1  19
M  SBL   3  1  23
M  SMT   3 CH3
M  SBV   3  23    0.0000    1.0299
M  SAL   4  1  20
M  SBL   4  3  20  22  23
M  SMT   4 CH
M  SBV   4  20    1.4099    0.0000
M  SBV   4  22   -1.4399    0.0000
M  SBV   4  23    0.0000   -1.0299
M  SAL   5  2  21  22
M  SBL   5  1  21
M  SMT   5 Et
M  SBV   5  21   -0.9399    0.0000
M  END
>  <NSC>
208913

>  <STRCTYPE>
K

>  <STRC>

$$$$$
208914
  Kekule  10110113572D

 20 22  0  0  0  0             21 V2000
   -6.6129   -0.1799    0.0000 C   0  0  0  0  0  0
   -4.4329    2.2300    0.0000 C   0  0  0  0  0  0
   -4.3329    0.3599    0.0000 C   0  0  0  0  0  0
   -4.2429   -2.4600    0.0000 C   0  0  0  0  0  0
   -3.4629   -0.7099    0.0000 C   0  0  0  0  0  0
   -3.5229   -1.5499    0.0000 C   0  0  0  0  0  0
   -3.4029   -2.4600    0.0000 C   0  0  0  0  0  0
   -2.5229    0.3899    0.0000 C   0  0  0  0  0  0
   -1.5829   -0.5500    0.0000 C   0  0  0  0  0  0
   -1.6129    2.2300    0.0000 C   0  0  0  0  0  0
    0.4070   -0.5500    0.0000 C   0  0  0  0  0  0
    0.4080    0.2899    0.0000 O   0  0  0  0  0  0
    4.5980    0.2899    0.0000 O   0  0  0  0  0  0
    4.5980   -0.5500    0.0000 C   0  0  0  0  0  0
    5.5080   -0.5500    0.0000 O   0  0  0  0  0  0
   -0.6829   -0.5500    0.0000 N   0  0  0  0  0  0
    1.3170   -0.5500    0.0000 N   0  0  0  0  0  0
    2.7180   -0.5500    0.0000 C   0  0  0  0  0  0
    6.4380   -0.5500    0.0000 C   0  0  0  0  0  0
    7.3729    1.0694    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  16
M  SBL   1  2  13  15
M  SMT   1 NH
M  SBV   1  13   -0.8999    0.0000
M  SBV   1  15    1.0900    0.0000
M  SAL   2  1  17
M  SBL   2  2  16  21
M  SMT   2 NH
M  SBV   2  16   -0.9099    0.0000
M  SBV   2  21    1.4009    0.0000
M  SAL   3  1  18
M  SBL   3  2  19  21
M  SMT   3 CH2
M  SBV   3  19    1.8799    0.0000
M  SBV   3  21   -1.4009    0.0000
M  SAL   4  2  19  20
M  SBL   4  1  20
M  SMT   4 Et
M  SBV   4  20   -0.9300    0.0000
M  END
>  <NSC>
208914

>  <STRCTYPE>
K

>  <STRC>

$$$$$
211489
  Kekule  10110113572D

 34 39  0  0  0  0             10 V2000
   -2.3851   -0.1779    0.0000 O   0  0  0  0  0  0
   -2.3691   -4.0520    0.0000 O   0  0  0  0  0  0
   -0.1531   -4.0219    0.0000 O   0  0  0  0  0  0
    2.1728    3.7450    0.0000 O   0  0  0  0  0  0
    3.2828    1.7680    0.0000 O   0  0  0  0  0  0
   -0.1171    3.7320    0.0000 C   0  0  0  0  0  0
   -1.2511    3.0770    0.0000 C   0  0  0  0  0  0
    1.0168    3.0770    0.0000 C   0  0  0  0  0  0
   -1.2511    1.7680    0.0000 C   0  0  0  0  0  0
    1.0168    1.7680    0.0000 C   0  0  0  0  0  0
   -1.2511    0.4760    0.0000 C   0  0  0  0  0  0
   -0.1171    1.1139    0.0000 C   0  0  0  0  0  0
   -0.1171   -0.1779    0.0000 C   0  0  0  0  0  0
   -0.1171   -1.4870    0.0000 C   0  0  0  0  0  0
   -1.2511   -2.1419    0.0000 C   0  0  0  0  0  0
   -2.3851   -1.4870    0.0000 C   0  0  0  0  0  0
   -3.5021   -2.0879    0.0000 C   0  0  0  0  0  0
   -4.6361   -1.4329    0.0000 C   0  0  0  0  0  0
   -5.7701   -2.0879    0.0000 C   0  0  0  0  0  0
    1.2068   -1.4870    0.0000 C   0  0  0  0  0  0
    2.3398   -0.8329    0.0000 C   0  0  0  0  0  0
    3.4738   -1.4870    0.0000 C   0  0  0  0  0  0
    1.2068   -2.7970    0.0000 C   0  0  0  0  0  0
    3.4738   -2.7970    0.0000 C   0  0  0  0  0  0
   -5.7701   -3.3970    0.0000 C   0  0  0  0  0  0
   -3.5021   -3.3970    0.0000 C   0  0  0  0  0  0
   -1.2351   -3.3970    0.0000 C   0  0  0  0  0  0
    2.3398   -3.4509    0.0000 C   0  0  0  0  0  0
   -4.6361   -4.0520    0.0000 C   0  0  0  0  0  0
    3.2828    3.1040    0.0000 C   0  0  0  0  0  0
    4.6728   -0.7949    0.0000 O   0  0  0  0  0  0
    5.8071   -1.4501    0.0000 C   0  0  0  0  0  0
    4.8008   -3.1519    0.0000 O   0  0  0  0  0  0
    5.7267   -2.2253    0.0000 C   0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 28  2  0  0  0  0
 24 28  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  31  32
M  SBL   1  1  32
M  SMT   1 OMe
M  SBV   1  32   -1.1990   -0.6920
M  SAL   2  2  33  34
M  SBL   2  1  35
M  SMT   2 OMe
M  SBV   2  35   -1.3270    0.3549
M  END
>  <NSC>
211489

>  <STRCTYPE>
K

>  <STRC>

$$$$$
215989
  Kekule  10110113572D

 20 22  0  0  0  0              6 V2000
   -1.6110    2.0506    0.0000 O   0  0  0  0  0  0
    0.2459    2.0206    0.0000 O   0  0  0  0  0  0
   -3.5160    2.0716    0.0000 C   0  0  0  0  0  0
   -4.4700    1.5206    0.0000 C   0  0  0  0  0  0
   -2.5660    1.4996    0.0000 C   0  0  0  0  0  0
   -4.4700    0.4186    0.0000 C   0  0  0  0  0  0
   -2.5660    0.3966    0.0000 C   0  0  0  0  0  0
   -3.5160   -0.1333    0.0000 C   0  0  0  0  0  0
   -1.6110   -0.1543    0.0000 C   0  0  0  0  0  0
   -0.6560    0.3966    0.0000 C   0  0  0  0  0  0
   -0.6560    1.4996    0.0000 C   0  0  0  0  0  0
    0.4489    0.3966    0.0000 C   0  0  0  0  0  0
    1.4039    0.9486    0.0000 C   0  0  0  0  0  0
    2.3589    0.3966    0.0000 C   0  0  0  0  0  0
    0.4489   -0.7053    0.0000 C   0  0  0  0  0  0
    2.3589   -0.7053    0.0000 C   0  0  0  0  0  0
    1.4039   -1.2563    0.0000 C   0  0  0  0  0  0
    3.5259   -1.0183    0.0000 N   0  0  0  0  0  0
    4.3110   -0.2336    0.0000 O   0  0  0  0  0  0
    3.8129   -2.0906    0.0000 O   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  18  19  20
M  SBL   1  1  20
M  SMT   1 NO2
M  SBV   1  20   -1.1670    0.3129
M  END
>  <NSC>
215989

>  <STRCTYPE>
K

>  <STRC>

$$$$$
218439
  Kekule  10110113572D

 43 45  0  0  0  0             43 V2000
  -12.1374   -4.3800    0.0000 R   0  0  0  0  0  0
  -10.9475   -4.3800    0.0000 Cl  0  5  0  0  0  0
   -7.0114    2.6129    0.0000 N   0  3  0  0  0  0
   11.4665   -1.3099    0.0000 N   0  3  0  0  0  0
   -9.2135    2.6659    0.0000 C   0  0  0  0  0  0
  -10.3454    2.0129    0.0000 C   0  0  0  0  0  0
   -8.1434    1.9589    0.0000 C   0  0  0  0  0  0
  -10.3454    0.7049    0.0000 C   0  0  0  0  0  0
   -8.1434    0.6509    0.0000 C   0  0  0  0  0  0
   -9.2135    0.0509    0.0000 C   0  0  0  0  0  0
   -7.0114   -0.0020    0.0000 C   0  0  0  0  0  0
   -5.8784    0.6509    0.0000 C   0  0  0  0  0  0
   -5.8784    1.9589    0.0000 C   0  0  0  0  0  0
   -2.2584    1.9589    0.0000 C   0  0  0  0  0  0
   -3.3904    1.3049    0.0000 C   0  0  0  0  0  0
   -1.1265    1.3049    0.0000 C   0  0  0  0  0  0
   -3.3904   -0.0020    0.0000 C   0  0  0  0  0  0
   -1.1265   -0.0020    0.0000 C   0  0  0  0  0  0
   -2.2584   -0.6560    0.0000 C   0  0  0  0  0  0
    4.4934    1.9589    0.0000 C   0  0  0  0  0  0
    3.3615    1.3049    0.0000 C   0  0  0  0  0  0
    5.6255    1.3049    0.0000 C   0  0  0  0  0  0
    3.3615   -0.0020    0.0000 C   0  0  0  0  0  0
    5.6255   -0.0020    0.0000 C   0  0  0  0  0  0
    4.4934   -0.6560    0.0000 C   0  0  0  0  0  0
   10.3335    0.6509    0.0000 C   0  0  0  0  0  0
    9.2015   -0.0020    0.0000 C   0  0  0  0  0  0
   11.4665   -0.0020    0.0000 C   0  0  0  0  0  0
    9.2015   -1.3099    0.0000 C   0  0  0  0  0  0
   10.3335   -1.9640    0.0000 C   0  0  0  0  0  0
  -11.7504    0.3289    0.0000 N   0  0  0  0  0  0
  -12.6694    1.2485    0.0000 O   0  0  0  0  0  0
  -12.0873   -0.9265    0.0000 O   0  0  0  0  0  0
   -7.0114    3.8639    0.0000 C   0  0  0  0  0  0
   -5.5784   -0.0020    0.0000 N   0  0  0  0  0  0
    0.1424    1.3049    0.0000 C   0  0  0  0  0  0
    0.7924    2.4308    0.0000 O   0  0  0  0  0  0
    0.2734   -0.3770    0.0000 N   0  0  0  0  0  0
    1.1926    0.5423    0.0000 O   0  0  0  0  0  0
    0.6100   -1.6326    0.0000 O   0  0  0  0  0  0
    1.2424    1.3049    0.0000 N   0  0  0  0  0  0
    6.9935   -0.0020    0.0000 N   0  0  0  0  0  0
   12.6674   -2.0029    0.0000 C   0  0  0  0  0  0
  3 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4 28  2  0  0  0  0
  4 30  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
A    1
2
M  CHG  1   2  -1
M  CHG  1   3   1
M  CHG  1   4   1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  3  31  32  33
M  SBL   1  1  12
M  SMT   1 O2N
M  SBV   1  12    1.4050    0.3760
M  SAL   2  1  34
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3    0.0000   -1.2510
M  SAL   3  1  35
M  SBL   3  2  16  24
M  SMT   3 NH
M  SBV   3  16   -1.4329    0.0000
M  SBV   3  24    2.1880    0.0000
M  SAL   4  2  36  37
M  SBL   4  2  22  43
M  SMT   4 CO
M  SBV   4  22   -1.2690    0.0000
M  SBV   4  43    1.1000    0.0000
M  SAL   5  3  38  39  40
M  SBL   5  1  26
M  SMT   5 NO2
M  SBV   5  26   -1.3999    0.3750
M  SAL   6  1  41
M  SBL   6  2  30  43
M  SMT   6 NH
M  SBV   6  30    2.1190    0.0000
M  SBV   6  43   -1.1000    0.0000
M  SAL   7  1  42
M  SBL   7  2  34  38
M  SMT   7 NH
M  SBV   7  34   -1.3680    0.0000
M  SBV   7  38    2.2080    0.0000
M  SAL   8  1  43
M  SBL   8  1   6
M  SMT   8 Me
M  SBV   8   6   -1.2009    0.6929
M  END
>  <NSC>
218439

>  <STRCTYPE>
K

>  <STRC>

$$$$$
219734
  Kekule  10110113572D

 38 43  0  0  0  0             53 V2000
    0.1769    6.9804    0.0000 N   0  0  0  0  0  0
    0.0619   -7.1094    0.0000 N   0  0  0  0  0  0
   -2.0830    6.9804    0.0000 C   0  0  0  0  0  0
   -3.2139    6.3284    0.0000 C   0  0  0  0  0  0
   -0.9530    6.3284    0.0000 C   0  0  0  0  0  0
   -3.2139    5.0234    0.0000 C   0  0  0  0  0  0
   -0.9530    5.0234    0.0000 C   0  0  0  0  0  0
   -2.0830    4.3705    0.0000 C   0  0  0  0  0  0
    0.1769    4.3705    0.0000 C   0  0  0  0  0  0
    1.3080    5.0234    0.0000 C   0  0  0  0  0  0
    2.4380    6.9804    0.0000 C   0  0  0  0  0  0
    1.3080    6.3284    0.0000 C   0  0  0  0  0  0
    3.5680    6.3284    0.0000 C   0  0  0  0  0  0
    3.5680    5.0234    0.0000 C   0  0  0  0  0  0
    2.4380    4.3705    0.0000 C   0  0  0  0  0  0
    0.0619   -4.4985    0.0000 C   0  0  0  0  0  0
    1.1930   -5.1514    0.0000 C   0  0  0  0  0  0
   -2.1980   -4.4985    0.0000 C   0  0  0  0  0  0
   -3.3289   -5.1514    0.0000 C   0  0  0  0  0  0
   -1.0680   -5.1514    0.0000 C   0  0  0  0  0  0
    2.3230   -4.4985    0.0000 C   0  0  0  0  0  0
    3.4530   -5.1514    0.0000 C   0  0  0  0  0  0
   -3.3289   -6.4564    0.0000 C   0  0  0  0  0  0
   -1.0680   -6.4564    0.0000 C   0  0  0  0  0  0
    1.1930   -6.4564    0.0000 C   0  0  0  0  0  0
    3.4530   -6.4564    0.0000 C   0  0  0  0  0  0
   -2.1980   -7.1094    0.0000 C   0  0  0  0  0  0
    2.3230   -7.1094    0.0000 C   0  0  0  0  0  0
    0.1769    3.1074    0.0000 N   0  0  0  0  0  0
    0.0619   -3.2954    0.0000 N   0  0  0  0  0  0
    0.1769    2.2074    0.0000 C   0  0  0  0  0  0
    0.0880    1.1354    0.0000 C   0  0  0  0  0  0
    0.0799   -0.0165    0.0000 C   0  0  0  0  0  0
    0.0619   -1.1645    0.0000 C   0  0  0  0  0  0
    0.0619   -2.1045    0.0000 C   0  0  0  0  0  0
    0.9819   -0.9184    0.0000 C   0  0  0  0  0  0
    0.9949    0.2295    0.0000 C   0  0  0  0  0  0
    1.0039    1.3815    0.0000 C   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 25  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 38  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  29
M  SBL   1  2  13  35
M  SMT   1 NH
M  SBV   1  13    0.0000    1.2630
M  SBV   1  35    0.0000   -0.8999
M  SAL   2  1  30
M  SBL   2  2  22  36
M  SMT   2 NH
M  SBV   2  22    0.0000   -1.2030
M  SBV   2  36    0.0000    1.1909
M  SAL   3  1  31
M  SBL   3  2  35  37
M  SMT   3 CH2
M  SBV   3  35    0.0000    0.8999
M  SBV   3  37    0.8270   -0.8259
M  SAL   4  1  32
M  SBL   4  2  38  39
M  SMT   4 CH2
M  SBV   4  38    0.9069   -0.9059
M  SBV   4  39    0.9159    0.2460
M  SAL   5  1  33
M  SBL   5  2  40  41
M  SMT   5 CH2
M  SBV   5  40    0.9020   -0.9019
M  SBV   5  41    0.9149    0.2460
M  SAL   6  1  34
M  SBL   6  2  42  43
M  SMT   6 CH2
M  SBV   6  42    0.0000   -0.9399
M  SBV   6  43    0.9199    0.2460
M  SAL   7  1  35
M  SBL   7  2  36  42
M  SMT   7 CH2
M  SBV   7  36    0.0000   -1.1909
M  SBV   7  42    0.0000    0.9399
M  SAL   8  1  36
M  SBL   8  2  40  43
M  SMT   8 CH2
M  SBV   8  40   -0.9020    0.9019
M  SBV   8  43   -0.9199   -0.2460
M  SAL   9  1  37
M  SBL   9  2  38  41
M  SMT   9 CH2
M  SBV   9  38   -0.9069    0.9059
M  SBV   9  41   -0.9149   -0.2460
M  SAL  10  1  38
M  SBL  10  2  37  39
M  SMT  10 CH2
M  SBV  10  37   -0.8270    0.8259
M  SBV  10  39   -0.9159   -0.2460
M  END
>  <NSC>
219734

>  <STRCTYPE>
K

>  <STRC>

$$$$$
221019
  Kekule  10110113572D

 32 36  0  0  0  0             23 V2000
   -4.3215   -2.4924    0.0000 O   0  0  0  0  0  0
   -3.2635   -0.5794    0.0000 O   0  0  0  0  0  0
    0.1164   -3.7404    0.0000 O   0  0  0  0  0  0
    2.3714    0.1705    0.0000 C   0  0  0  0  0  0
    2.3714   -1.1094    0.0000 H   0  0  0  0  0  0
    2.3604   -2.4264    0.0000 O   0  0  0  0  0  0
    3.4744    3.3915    0.0000 O   0  0  0  0  0  0
    3.4744    2.1095    0.0000 C   0  0  0  0  0  0
    2.3714    1.4725    0.0000 C   0  0  0  0  0  0
    1.2444    2.1235    0.0000 C   0  0  0  0  0  0
    0.1164    1.4725    0.0000 C   0  0  0  0  0  0
    4.6035    1.4575    0.0000 C   0  0  0  0  0  0
    0.1164    0.1705    0.0000 C   0  0  0  0  0  0
    4.6035    0.1705    0.0000 C   0  0  0  0  0  0
   -1.0115   -0.4804    0.0000 C   0  0  0  0  0  0
   -2.1355    0.0715    0.0000 C   0  0  0  0  0  0
    1.2434   -0.4804    0.0000 C   0  0  0  0  0  0
   -1.0105   -1.7824    0.0000 C   0  0  0  0  0  0
    1.2434   -1.7824    0.0000 C   0  0  0  0  0  0
   -2.1365   -2.5324    0.0000 C   0  0  0  0  0  0
   -3.2635   -1.8814    0.0000 C   0  0  0  0  0  0
    0.1164   -2.4334    0.0000 C   0  0  0  0  0  0
   -2.1365   -3.7404    0.0000 C   0  0  0  0  0  0
   -2.8255    1.9205    0.0000 O   0  0  0  0  0  0
   -3.4754    3.0463    0.0000 C   0  0  0  0  0  0
   -2.1355    1.9205    0.0000 C   0  0  0  0  0  0
   -1.0105    0.7905    0.0000 C   0  0  0  0  0  0
   -0.4865    2.5165    0.0000 O   0  0  0  0  0  0
   -1.7865    2.5162    0.0000 C   0  0  0  0  0  0
   -2.4366    3.6419    0.0000 O   0  0  0  0  0  0
   -2.4363    1.3903    0.0000 C   0  0  0  0  0  0
    2.3714    2.7605    0.0000 C   0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  1  0  0  0
 16 26  1  6  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  24  25
M  SBL   1  1  33
M  SMT   1 MeO
M  SBV   1  33    0.6899    0.0000
M  SAL   2  1  26
M  SBL   2  2  25  33
M  SMT   2 CH2
M  SBV   2  25    0.0000   -1.8490
M  SBV   2  33   -0.6899    0.0000
M  SAL   3  1  27
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24   -0.0010   -1.2710
M  SAL   4  4  28  29  30  31
M  SBL   4  1  18
M  SMT   4 OAc
M  SBV   4  18    0.6029   -1.0440
M  SAL   5  1  32
M  SBL   5  1  15
M  SMT   5 Me
M  SBV   5  15    0.0000   -1.2880
M  END
>  <NSC>
221019

>  <STRCTYPE>
K

>  <STRC>

$$$$$
224117
  Kekule  10110113572D

 26 26  0  0  0  0             29 V2000
   -4.9794    1.1939    0.0000 H   0  0  0  0  0  0
   -5.0614   -1.5389    0.0000 O   0  0  0  0  0  0
   -4.0314    0.2460    0.0000 N   0  0  0  0  0  0
   -4.0314   -0.5089    0.0000 C   0  0  0  0  0  0
   -3.0314    2.1590    0.0000 O   0  0  0  0  0  0
   -3.0314    1.3360    0.0000 C   0  0  0  0  0  0
   -3.0054   -1.5360    0.0000 N   0  0  0  0  0  0
   -3.0054   -2.4460    0.0000 H   0  0  0  0  0  0
   -2.0454    0.3499    0.0000 C   0  0  0  0  0  0
   -2.0454   -0.6010    0.0000 C   0  0  0  0  0  0
   -1.3484    1.5569    0.0000 C   0  0  0  0  0  0
   -1.3484    2.4369    0.0000 H   0  0  0  0  0  0
   -0.4084    0.5570    0.0000 H   0  0  0  0  0  0
   -0.4084    1.5569    0.0000 C   0  0  0  0  0  0
    0.5215    2.4069    0.0000 O   0  0  0  0  0  0
    0.5215    1.5569    0.0000 C   0  0  0  0  0  0
    2.5915    1.5569    0.0000 C   0  0  0  0  0  0
    3.5615    1.5569    0.0000 H   0  0  0  0  0  0
   -0.7784   -1.3330    0.0000 C   0  0  0  0  0  0
    1.5915    1.5569    0.0000 N   0  0  0  0  0  0
    2.5915    0.6270    0.0000 C   0  0  0  0  0  0
    2.5915    2.4969    0.0000 C   0  0  0  0  0  0
    4.5915    2.4969    0.0000 O   0  0  0  0  0  0
    4.7415    0.6270    0.0000 C   0  0  0  0  0  0
    5.4414    1.8394    0.0000 C   0  0  0  0  0  0
    5.4414   -0.5854    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  1  12
M  SMT   1 CH3
M  SBV   1  12   -1.2669    0.7320
M  SAL   2  1  20
M  SBL   2  2  18  20
M  SMT   2 NH
M  SBV   2  18   -1.0699    0.0000
M  SBV   2  20    1.0000    0.0000
M  SAL   3  1  21
M  SBL   3  2  21  23
M  SMT   3 CH2
M  SBV   3  21    0.0000    0.9299
M  SBV   3  23    2.1500    0.0000
M  SAL   4  1  22
M  SBL   4  2  22  24
M  SMT   4 CH2
M  SBV   4  22    0.0000   -0.9399
M  SBV   4  24    2.0000    0.0000
M  SAL   5  1  23
M  SBL   5  1  24
M  SMT   5 OH
M  SBV   5  24   -2.0000    0.0000
M  SAL   6  3  24  25  26
M  SBL   6  1  23
M  SMT   6 Pr~i
M  SBV   6  23   -2.1500    0.0000
M  END
>  <NSC>
224117

>  <STRCTYPE>
K

>  <STRC>

$$$$$
224124
  Kekule  10110113572D

 24 25  0  0  0  0             28 V2000
   -4.2354    0.2149    0.0000 C   0  0  0  0  0  0
   -4.2354   -0.5450    0.0000 C   0  0  0  0  0  0
   -3.2054    1.4049    0.0000 C   0  0  0  0  0  0
   -3.2954   -1.5649    0.0000 C   0  0  0  0  0  0
   -2.3654    0.2750    0.0000 C   0  0  0  0  0  0
   -2.3654   -0.5080    0.0000 C   0  0  0  0  0  0
   -1.3654    1.3650    0.0000 C   0  0  0  0  0  0
   -1.3654    2.1870    0.0000 O   0  0  0  0  0  0
   -1.4254   -1.5949    0.0000 C   0  0  0  0  0  0
   -1.4254   -2.5049    0.0000 O   0  0  0  0  0  0
   -0.4854    0.3050    0.0000 C   0  0  0  0  0  0
   -0.4854   -0.5649    0.0000 C   0  0  0  0  0  0
    2.3655   -1.2929    0.0000 O   0  0  0  0  0  0
    2.1695    1.3389    0.0000 O   0  0  0  0  0  0
    3.2755   -1.2929    0.0000 C   0  0  0  0  0  0
    3.0794    2.1889    0.0000 O   0  0  0  0  0  0
    3.2755   -2.3229    0.0000 O   0  0  0  0  0  0
    3.0794    1.3389    0.0000 C   0  0  0  0  0  0
   -3.2054    2.1900    0.0000 O   0  0  0  0  0  0
   -3.2954   -2.5049    0.0000 O   0  0  0  0  0  0
    0.5485    1.3389    0.0000 C   0  0  0  0  0  0
    0.7755   -1.2929    0.0000 C   0  0  0  0  0  0
    4.2294    1.3389    0.0000 N   0  0  0  0  0  0
    4.4254   -1.2929    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 18 23  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  1   5
M  SMT   1 OH
M  SBV   1   5    0.0000   -0.7849
M  SAL   2  1  20
M  SBL   2  1   7
M  SMT   2 OH
M  SBV   2   7    0.0000    0.9399
M  SAL   3  1  21
M  SBL   3  2  16  21
M  SMT   3 CH2
M  SBV   3  16   -1.0340   -1.0339
M  SBV   3  21    1.6209    0.0000
M  SAL   4  1  22
M  SBL   4  2  17  19
M  SMT   4 CH2
M  SBV   4  17   -1.2610    0.7279
M  SBV   4  19    1.5899    0.0000
M  SAL   5  1  23
M  SBL   5  1  25
M  SMT   5 NH2
M  SBV   5  25   -1.1499    0.0000
M  SAL   6  1  24
M  SBL   6  1  23
M  SMT   6 NH2
M  SBV   6  23   -1.1499    0.0000
M  END
>  <NSC>
224124

>  <STRCTYPE>
K

>  <STRC>

$$$$$
224131
  Kekule  10110113572D

 18 15  0  0  0  0             38 V2000
   -1.3249   -0.4825    0.0000 C   0  0  0  0  0  0
   -1.3249   -1.2625    0.0000 C   0  0  0  0  0  0
   -0.5369   -1.7174    0.0000 O   0  0  0  0  0  0
   -2.1130   -1.7174    0.0000 O   0  0  0  0  0  0
   -2.3650   -0.4825    0.0000 C   0  0  0  0  0  0
   -2.8199    0.3055    0.0000 C   0  0  0  0  0  0
   -3.7299    0.3055    0.0000 O   0  0  0  0  0  0
   -2.3649    1.0936    0.0000 O   0  0  0  0  0  0
    0.7549   -0.4825    0.0000 C   0  0  0  0  0  0
   -0.3149   -0.4825    0.0000 N   0  0  0  0  0  0
    0.7549    0.3974    0.0000 O   0  0  0  0  0  0
    1.6549   -0.4825    0.0000 C   0  0  0  0  0  0
    2.8949    0.4274    0.0000 O   0  0  0  0  0  0
    2.8949   -0.4825    0.0000 P   0  0  0  0  0  0
    3.8049   -0.4825    0.0000 O   0  0  0  0  0  0
    2.8949   -1.3825    0.0000 O   0  0  0  0  0  0
    5.0549   -0.3825    0.0000 Na  0  0  0  0  0  0
   -1.2450    0.2874    0.0000 R   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
A   18
\NL
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1   1
M  SBL   1  3   1   2   3
M  SMT   1 CH
M  SBV   1   1    0.0000   -0.7799
M  SBV   1   2   -1.0399    0.0000
M  SBV   1   3    1.0099    0.0000
M  SAL   2  4   5   6   7   8
M  SBL   2  1   2
M  SMT   2 HO2CCH2
M  SBV   2   2    1.0399    0.0000
M  SAL   3  3   2   3   4
M  SBL   3  1   1
M  SMT   3 CO2H
M  SBV   3   1    0.0000    0.7799
M  SAL   4  1  10
M  SBL   4  2   3   9
M  SMT   4 NH
M  SBV   4   3   -1.0099    0.0000
M  SBV   4   9    1.0699    0.0000
M  SAL   5  1  12
M  SBL   5  2  11  12
M  SMT   5 CH2
M  SBV   5  11   -0.8999    0.0000
M  SBV   5  12    1.2400    0.0000
M  SAL   6  1  15
M  SBL   6  1  14
M  SMT   6 OH
M  SBV   6  14   -0.9099    0.0000
M  SAL   7  1  16
M  SBL   7  1  15
M  SMT   7 OH
M  SBV   7  15    0.0000    0.8999
M  SAL   8  1  17
M  SMT   8 2Na
M  END
>  <NSC>
224131

>  <STRCTYPE>
K

>  <STRC>

$$$$$
226080
  Kekule  10110113572D

 71 74  0  0  0  0             61 V2000
   -8.3858    1.8874    0.0000 H   0  0  0  0  0  0
   -7.2558    3.8495    0.0000 H   0  0  0  0  0  0
   -6.1308    5.8235    0.0000 H   0  0  0  0  0  0
   -5.0128    1.2355    0.0000 H   0  0  0  0  0  0
   -3.8908    3.2105    0.0000 H   0  0  0  0  0  0
   -2.7128   -0.1375    0.0000 O   0  0  0  0  0  0
   -1.5918    1.8105    0.0000 O   0  0  0  0  0  0
   -0.4818    3.8205    0.0000 O   0  0  0  0  0  0
    0.1571   -1.2364    0.0000 O   0  0  0  0  0  0
    0.6871    1.8324    0.0000 N   0  0  0  0  0  0
    1.1861   -1.2034    0.0000 O   0  0  0  0  0  0
    2.9261   -0.7494    0.0000 O   0  0  0  0  0  0
    3.4111    2.7405    0.0000 H   0  0  0  0  0  0
    6.2561    1.2315    0.0000 O   0  0  0  0  0  0
   -3.8428    5.8025    0.0000 C   0  0  0  0  0  0
   -4.9688    5.1525    0.0000 C   0  0  0  0  0  0
   -2.7178    5.1525    0.0000 C   0  0  0  0  0  0
   -1.5928    5.8025    0.0000 C   0  0  0  0  0  0
   -0.4818    5.1605    0.0000 C   0  0  0  0  0  0
   -4.9688    3.8325    0.0000 C   0  0  0  0  0  0
    1.7871    5.1605    0.0000 C   0  0  0  0  0  0
    2.9051    5.8064    0.0000 C   0  0  0  0  0  0
    4.0411    5.1495    0.0000 C   0  0  0  0  0  0
    4.0411    3.8325    0.0000 C   0  0  0  0  0  0
   -6.0978    3.1805    0.0000 C   0  0  0  0  0  0
    5.1641    3.1844    0.0000 C   0  0  0  0  0  0
   -6.0978    1.8624    0.0000 C   0  0  0  0  0  0
    5.1641    1.8615    0.0000 C   0  0  0  0  0  0
   -7.2198    1.2145    0.0000 C   0  0  0  0  0  0
    4.0371    1.2115    0.0000 C   0  0  0  0  0  0
   -7.2198   -0.1074    0.0000 C   0  0  0  0  0  0
    4.0371   -0.1074    0.0000 C   0  0  0  0  0  0
   -6.0888   -0.7604    0.0000 C   0  0  0  0  0  0
   -4.9918   -0.1274    0.0000 C   0  0  0  0  0  0
   -3.8428   -0.7904    0.0000 C   0  0  0  0  0  0
   -3.8428   -2.0954    0.0000 C   0  0  0  0  0  0
   -2.7128   -2.7474    0.0000 C   0  0  0  0  0  0
   -1.5828   -2.0954    0.0000 C   0  0  0  0  0  0
   -0.4708    1.1635    0.0000 C   0  0  0  0  0  0
   -0.4708   -0.1484    0.0000 C   0  0  0  0  0  0
   -1.5828   -0.7904    0.0000 C   0  0  0  0  0  0
    1.8171    3.7895    0.0000 C   0  0  0  0  0  0
    0.6871    3.1375    0.0000 C   0  0  0  0  0  0
    2.9471    3.1375    0.0000 C   0  0  0  0  0  0
    2.9471    1.8324    0.0000 C   0  0  0  0  0  0
    1.8171    1.1795    0.0000 C   0  0  0  0  0  0
    1.8171   -0.1094    0.0000 C   0  0  0  0  0  0
    5.4411   -3.4544    0.0000 C   0  0  0  0  0  0
    4.3111   -4.1074    0.0000 C   0  0  0  0  0  0
    6.5711   -4.1074    0.0000 C   0  0  0  0  0  0
    4.3111   -5.4124    0.0000 C   0  0  0  0  0  0
    6.5711   -5.4124    0.0000 C   0  0  0  0  0  0
    5.4411   -6.0644    0.0000 C   0  0  0  0  0  0
   -8.3998   -0.9334    0.0000 C   0  0  0  0  0  0
   -6.0888   -2.1014    0.0000 O   0  0  0  0  0  0
   -4.9630   -2.7514    0.0000 C   0  0  0  0  0  0
   -3.8428    7.0824    0.0000 C   0  0  0  0  0  0
   -1.5928    7.0824    0.0000 C   0  0  0  0  0  0
   -0.9118   -1.9514    0.0000 O   0  0  0  0  0  0
   -0.6828   -2.9954    0.0000 C   0  0  0  0  0  0
    1.7871    6.4125    0.0000 O   0  0  0  0  0  0
    0.6613    7.0625    0.0000 C   0  0  0  0  0  0
    2.9051    7.0865    0.0000 O   0  0  0  0  0  0
    5.1701    5.8015    0.0000 C   0  0  0  0  0  0
    5.4411   -7.3984    0.0000 O   0  0  0  0  0  0
    5.4411   -2.1404    0.0000 C   0  0  0  0  0  0
    5.4411   -0.4834    0.0000 C   0  0  0  0  0  0
    6.3602    0.4358    0.0000 C   0  0  0  0  0  0
    6.2921    3.8355    0.0000 C   0  0  0  0  0  0
    7.8841   -5.7635    0.0000 O   0  0  0  0  0  0
    8.8028   -4.8437    0.0000 C   0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  1  0  0  0  0
  6 35  1  0  0  0  0
  6 41  1  0  0  0  0
  7 39  2  0  0  0  0
  8 19  2  0  0  0  0
  9 40  2  0  0  0  0
 10 39  1  0  0  0  0
 10 43  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  2  0  0  0  0
 12 32  1  0  0  0  0
 12 47  1  0  0  0  0
 13 24  1  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 57  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  2  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 38 60  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 59  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 66  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 70  1  0  0  0  0
 53 65  1  0  0  0  0
 55 56  1  0  0  0  0
 61 62  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 70 71  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  6   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  1  54
M  SBL   1  1  43
M  SMT   1 Me
M  SBV   1  43    1.1800    0.8259
M  SAL   2  2  55  56
M  SBL   2  1  46
M  SMT   2 OMe
M  SBV   2  46    0.0000    1.3409
M  SAL   3  1  57
M  SBL   3  1  21
M  SMT   3 Me
M  SBV   3  21    0.0000   -1.2799
M  SAL   4  1  58
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25    0.0000   -1.2799
M  SAL   5  1  59
M  SBL   5  1  55
M  SMT   5 OH
M  SBV   5  55   -0.6710    1.1609
M  SAL   6  1  60
M  SBL   6  1  52
M  SMT   6 Me
M  SBV   6  52   -0.8999    0.8999
M  SAL   7  2  61  62
M  SBL   7  1  29
M  SMT   7 MeO
M  SBV   7  29    0.0000   -1.2520
M  SAL   8  1  63
M  SBL   8  1  31
M  SMT   8 OH
M  SBV   8  31    0.0000   -1.2800
M  SAL   9  1  64
M  SBL   9  1  33
M  SMT   9 Me
M  SBV   9  33   -1.1290   -0.6519
M  SAL  10  1  65
M  SBL  10  1  69
M  SMT  10 OH
M  SBV  10  69    0.0000    1.3340
M  SAL  11  1  66
M  SBL  11  2  63  72
M  SMT  11 CH2
M  SBV  11  63    0.0000   -1.3140
M  SBV  11  72    0.0000    1.6570
M  SAL  12  2  67  68
M  SBL  12  2  44  72
M  SMT  12 CHMe
M  SBV  12  44   -1.4040    0.3759
M  SBV  12  72    0.0000   -1.6570
M  SAL  13  1  69
M  SBL  13  1  37
M  SMT  13 Me
M  SBV  13  37   -1.1279   -0.6510
M  SAL  14  2  70  71
M  SBL  14  1  68
M  SMT  14 OMe
M  SBV  14  68   -1.3130    0.3510
M  END
>  <NSC>
226080

>  <STRCTYPE>
K

>  <STRC>

$$$$$
233872
  Kekule  10110113572D

 24 24  0  0  0  0             35 V2000
   -4.6010    1.1250    0.0000 H   0  0  0  0  0  0
   -4.6710   -1.1829    0.0000 O   0  0  0  0  0  0
   -3.7999    0.3230    0.0000 N   0  0  0  0  0  0
   -3.7999   -0.3119    0.0000 C   0  0  0  0  0  0
   -2.9600    1.9350    0.0000 O   0  0  0  0  0  0
   -2.9600    1.2530    0.0000 C   0  0  0  0  0  0
   -2.9290   -1.1829    0.0000 N   0  0  0  0  0  0
   -2.9290   -1.9430    0.0000 H   0  0  0  0  0  0
   -2.1190    0.4130    0.0000 C   0  0  0  0  0  0
   -2.1190   -0.3639    0.0000 C   0  0  0  0  0  0
   -1.5320    1.4300    0.0000 C   0  0  0  0  0  0
   -1.5320    2.1700    0.0000 H   0  0  0  0  0  0
   -0.7320    0.5899    0.0000 H   0  0  0  0  0  0
   -0.7320    1.4300    0.0000 C   0  0  0  0  0  0
    0.0589    2.1400    0.0000 O   0  0  0  0  0  0
    0.0589    1.4300    0.0000 C   0  0  0  0  0  0
    3.6489    0.6399    0.0000 S   0  0  0  0  0  0
   -1.2620   -1.2219    0.0000 C   0  0  0  0  0  0
    0.9589    1.4300    0.0000 N   0  0  0  0  0  0
    2.0389    1.4300    0.0000 C   0  0  0  0  0  0
    2.0389    0.6399    0.0000 C   0  0  0  0  0  0
    2.0389    2.2200    0.0000 C   0  0  0  0  0  0
    3.7289    2.2200    0.0000 O   0  0  0  0  0  0
    4.5190    0.6399    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  18
M  SBL   1  1  12
M  SMT   1 Me
M  SBV   1  12   -0.8570    0.8579
M  SAL   2  1  19
M  SBL   2  2  18  21
M  SMT   2 NH
M  SBV   2  18   -0.8999    0.0000
M  SBV   2  21    1.0799    0.0000
M  SAL   3  1  20
M  SBL   3  3  21  22  23
M  SMT   3 CH
M  SBV   3  21   -1.0799    0.0000
M  SBV   3  22    0.0000   -0.7900
M  SBV   3  23    0.0000    0.7899
M  SAL   4  1  21
M  SBL   4  2  19  22
M  SMT   4 CH2
M  SBV   4  19    1.6100    0.0000
M  SBV   4  22    0.0000    0.7900
M  SAL   5  1  22
M  SBL   5  2  23  24
M  SMT   5 CH2
M  SBV   5  23    0.0000   -0.7899
M  SBV   5  24    1.6899    0.0000
M  SAL   6  1  23
M  SBL   6  1  24
M  SMT   6 OH
M  SBV   6  24   -1.6899    0.0000
M  SAL   7  1  24
M  SBL   7  1  20
M  SMT   7 Me
M  SBV   7  20   -0.8700    0.0000
M  END
>  <NSC>
233872

>  <STRCTYPE>
K

>  <STRC>

$$$$$
235082
  Kekule  10110113572D

 25 27  0  0  0  0             11 V2000
   -1.6889   -4.8849    0.0000 Na  0  0  0  0  0  0
   -0.0089   -2.6470    0.0000 N   0  0  0  0  0  0
   -0.0089    3.8169    0.0000 C   0  0  0  0  0  0
   -0.9629    3.2669    0.0000 C   0  0  0  0  0  0
    0.9450    3.2669    0.0000 C   0  0  0  0  0  0
   -0.9629    2.1649    0.0000 C   0  0  0  0  0  0
    0.9450    2.1649    0.0000 C   0  0  0  0  0  0
   -0.0089    1.6139    0.0000 C   0  0  0  0  0  0
   -0.0089   -0.4440    0.0000 C   0  0  0  0  0  0
    0.9450   -0.9950    0.0000 C   0  0  0  0  0  0
   -2.0389   -0.4570    0.0000 C   0  0  0  0  0  0
   -2.9929   -1.0070    0.0000 C   0  0  0  0  0  0
   -1.0849   -1.0070    0.0000 C   0  0  0  0  0  0
    1.7950   -0.4560    0.0000 C   0  0  0  0  0  0
    2.7489   -1.0070    0.0000 C   0  0  0  0  0  0
   -2.9929   -2.1090    0.0000 C   0  0  0  0  0  0
   -1.0849   -2.1090    0.0000 C   0  0  0  0  0  0
    0.9450   -2.0960    0.0000 C   0  0  0  0  0  0
    2.7489   -2.1079    0.0000 C   0  0  0  0  0  0
   -2.0389   -2.6599    0.0000 C   0  0  0  0  0  0
    1.7950   -2.6590    0.0000 C   0  0  0  0  0  0
   -0.0089    0.5759    0.0000 N   0  0  0  0  0  0
   -0.0089    4.8529    0.0000 C   0  0  0  0  0  0
    0.9436    5.4029    0.0000 O   0  0  0  0  0  0
   -0.9616    5.4030    0.0000 O   0  0  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  22
M  SBL   1  2  10  13
M  SMT   1 NH
M  SBV   1  10    0.0000    1.0380
M  SBV   1  13    0.0000   -1.0199
M  SAL   2  3  23  24  25
M  SBL   2  1   5
M  SMT   2 CO2H
M  SBV   2   5    0.0000   -1.0360
M  END
>  <NSC>
235082

>  <STRCTYPE>
K

>  <STRC>

$$$$$
239375
  Kekule  10110113572D

 54 57  0  0  0  0             47 V2000
   -6.0450    4.7174    0.0000 O   0  0  0  0  0  0
   -6.0450    4.0074    0.0000 C   0  0  0  0  0  0
   -5.1949    4.0074    0.0000 O   0  0  0  0  0  0
   -5.2300    0.0224    0.0000 O   0  0  0  0  0  0
   -4.2999    3.1124    0.0000 C   0  0  0  0  0  0
   -4.3600    0.0224    0.0000 C   0  0  0  0  0  0
   -4.2999   -3.2174    0.0000 C   0  0  0  0  0  0
   -2.8199    1.6324    0.0000 C   0  0  0  0  0  0
   -2.8199    4.8024    0.0000 C   0  0  0  0  0  0
   -2.8199   -1.5575    0.0000 C   0  0  0  0  0  0
   -2.7999   -4.6974    0.0000 O   0  0  0  0  0  0
   -1.2899    3.1124    0.0000 C   0  0  0  0  0  0
   -1.2400   -4.0855    0.0000 O   0  0  0  0  0  0
   -1.2400   -4.6974    0.0000 C   0  0  0  0  0  0
   -0.5000   -2.3474    0.0000 C   0  0  0  0  0  0
   -0.5000   -3.0894    0.0000 C   0  0  0  0  0  0
    0.3700   -1.5074    0.0000 C   0  0  0  0  0  0
    0.2899   -4.0074    0.0000 C   0  0  0  0  0  0
    0.2899   -4.6974    0.0000 C   0  0  0  0  0  0
    0.3400    4.8024    0.0000 C   0  0  0  0  0  0
    1.0799   -2.4574    0.0000 C   0  0  0  0  0  0
    1.0799   -3.1204    0.0000 C   0  0  0  0  0  0
    1.1349   -5.5425    0.0000 O   0  0  0  0  0  0
    1.8799    3.1124    0.0000 C   0  0  0  0  0  0
    1.8799    2.4024    0.0000 O   0  0  0  0  0  0
    1.9299   -1.5274    0.0000 C   0  0  0  0  0  0
    1.9299   -0.8454    0.0000 O   0  0  0  0  0  0
    1.8799   -4.0374    0.0000 C   0  0  0  0  0  0
    1.8799   -4.7974    0.0000 O   0  0  0  0  0  0
    2.6699    2.4024    0.0000 C   0  0  0  0  0  0
    2.6699   -3.1885    0.0000 C   0  0  0  0  0  0
    2.6699   -2.4574    0.0000 C   0  0  0  0  0  0
    2.6699    1.5324    0.0000 O   0  0  0  0  0  0
    3.5099    4.8024    0.0000 C   0  0  0  0  0  0
    3.5099   -1.5274    0.0000 N   0  0  0  0  0  0
    3.4900    2.4024    0.0000 H   0  0  0  0  0  0
    3.5099   -0.8454    0.0000 H   0  0  0  0  0  0
    5.1500    1.5824    0.0000 C   0  0  0  0  0  0
    5.1500    3.1635    0.0000 C   0  0  0  0  0  0
    5.0399   -3.2174    0.0000 C   0  0  0  0  0  0
    5.0399   -4.0074    0.0000 O   0  0  0  0  0  0
    6.6799   -1.5274    0.0000 C   0  0  0  0  0  0
    6.6799    0.0024    0.0000 C   0  0  0  0  0  0
   -7.0450    4.0074    0.0000 C   0  0  0  0  0  0
   -6.1299    0.0224    0.0000 C   0  0  0  0  0  0
   -2.8199    5.4854    0.0000 C   0  0  0  0  0  0
   -2.0289    1.6324    0.0000 C   0  0  0  0  0  0
   -1.3700   -2.3474    0.0000 C   0  0  0  0  0  0
   -1.2899    2.3224    0.0000 O   0  0  0  0  0  0
   -0.3999   -5.5374    0.0000 C   0  0  0  0  0  0
    0.3700   -0.8424    0.0000 O   0  0  0  0  0  0
    0.3400    5.4844    0.0000 C   0  0  0  0  0  0
    3.5099    5.4844    0.0000 C   0  0  0  0  0  0
    7.5299   -2.3775    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 45  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 47  1  0  0  0  0
  9 12  1  0  0  0  0
  9 46  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 49  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 28  1  0  0  0  0
 24 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 36  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 34 39  1  0  0  0  0
 34 53  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 54  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  44
M  SBL   1  1   3
M  SMT   1 H3C
M  SBV   1   3    1.0000    0.0000
M  SAL   2  1  45
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6    0.8999    0.0000
M  SAL   3  1  46
M  SBL   3  1  15
M  SMT   3 Me
M  SBV   3  15    0.0000   -0.6830
M  SAL   4  1  47
M  SBL   4  1  13
M  SMT   4 Me
M  SBV   4  13   -0.7910    0.0000
M  SAL   5  1  48
M  SBL   5  1  25
M  SMT   5 Me
M  SBV   5  25    0.8700    0.0000
M  SAL   6  1  49
M  SBL   6  1  18
M  SMT   6 OH
M  SBV   6  18    0.0000    0.7899
M  SAL   7  1  50
M  SBL   7  1  22
M  SMT   7 Me
M  SBV   7  22   -0.8399    0.8399
M  SAL   8  1  51
M  SBL   8  1  28
M  SMT   8 OH
M  SBV   8  28    0.0000   -0.6649
M  SAL   9  1  52
M  SBL   9  1  33
M  SMT   9 Me
M  SBV   9  33    0.0000   -0.6819
M  SAL  10  1  53
M  SBL  10  1  49
M  SMT  10 Me
M  SBV  10  49    0.0000   -0.6819
M  SAL  11  1  54
M  SBL  11  1  57
M  SMT  11 Me
M  SBV  11  57   -0.8499    0.8499
M  END
>  <NSC>
239375

>  <STRCTYPE>
K

>  <STRC>

$$$$$
240419
  Kekule  10110113572D

 27 28  0  0  0  0             40 V2000
   -5.2125   -0.0945    0.0000 C   0  0  0  0  0  0
   -4.6145    0.7754    0.0000 C   0  0  0  0  0  0
   -4.5524   -0.8045    0.0000 C   0  0  0  0  0  0
   -3.7124    0.7754    0.0000 C   0  0  0  0  0  0
   -3.4954   -0.8045    0.0000 C   0  0  0  0  0  0
   -2.9924    0.0654    0.0000 C   0  0  0  0  0  0
   -2.2285    0.0654    0.0000 N   0  0  0  0  0  0
   -1.4384    0.0654    0.0000 N   0  0  0  0  0  0
   -0.5384    0.0654    0.0000 C   0  0  0  0  0  0
    0.1715   -0.6945    0.0000 C   0  0  0  0  0  0
    0.1515    0.9154    0.0000 C   0  0  0  0  0  0
    1.2765   -0.6945    0.0000 C   0  0  0  0  0  0
    0.9915    0.9154    0.0000 C   0  0  0  0  0  0
    1.7615    0.1454    0.0000 C   0  0  0  0  0  0
    2.7124    0.1454    0.0000 N   0  0  0  0  0  0
    4.1095   -1.4995    0.0000 Br  0  0  0  0  0  0
    4.1124    1.5994    0.0000 Br  0  0  0  0  0  0
   -2.9075    1.5804    0.0000 C   0  0  0  0  0  0
   -1.9029    1.3113    0.0000 O   0  0  0  0  0  0
   -3.1766    2.5850    0.0000 O   0  0  0  0  0  0
   -0.6595   -1.5255    0.0000 C   0  0  0  0  0  0
    3.1595   -0.6295    0.0000 C   0  0  0  0  0  0
    3.1415    0.8894    0.0000 C   0  0  0  0  0  0
    4.1095   -0.6295    0.0000 C   0  0  0  0  0  0
    4.1124    0.8894    0.0000 C   0  0  0  0  0  0
    5.3495   -0.6295    0.0000 C   0  0  0  0  0  0
    5.3524    0.8894    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  3  18  19  20
M  SBL   1  1   6
M  SMT   1 CO2H
M  SBV   1   6   -0.8050   -0.8050
M  SAL   2  1  21
M  SBL   2  1  14
M  SMT   2 CH3
M  SBV   2  14    0.8310    0.8310
M  SAL   3  1  22
M  SBL   3  2  19  25
M  SMT   3 H2C
M  SBV   3  19   -0.4470    0.7749
M  SBV   3  25    0.9500    0.0000
M  SAL   4  1  23
M  SBL   4  2  20  26
M  SMT   4 H2C
M  SBV   4  20   -0.4290   -0.7439
M  SBV   4  26    0.9709    0.0000
M  SAL   5  1  24
M  SBL   5  3  21  25  27
M  SMT   5 CH
M  SBV   5  21    0.0000   -0.8700
M  SBV   5  25   -0.9500    0.0000
M  SBV   5  27    1.2400    0.0000
M  SAL   6  1  25
M  SBL   6  3  22  26  28
M  SMT   6 CH
M  SBV   6  22    0.0000    0.7099
M  SBV   6  26   -0.9709    0.0000
M  SBV   6  28    1.2400    0.0000
M  SAL   7  1  26
M  SBL   7  1  27
M  SMT   7 CH3
M  SBV   7  27   -1.2400    0.0000
M  SAL   8  1  27
M  SBL   8  1  28
M  SMT   8 CH3
M  SBV   8  28   -1.2400    0.0000
M  END
>  <NSC>
240419

>  <STRCTYPE>
K

>  <STRC>

$$$$$
241509
  Kekule  10110113572D

 28 28  0  0  0  0             46 V2000
   -7.1005   -1.4530    0.0000 O   0  0  0  0  0  0
   -5.1834    1.8739    0.0000 O   0  0  0  0  0  0
   -5.1834   -1.4770    0.0000 N   0  0  0  0  0  0
   -5.3025   -1.9189    0.0000 H   0  0  0  0  0  0
   -3.3025    1.2429    0.0000 H   0  0  0  0  0  0
   -3.3025    0.7400    0.0000 C   0  0  0  0  0  0
   -2.3474    0.1879    0.0000 C   0  0  0  0  0  0
   -2.3474   -0.2540    0.0000 H   0  0  0  0  0  0
   -1.4054    0.7319    0.0000 C   0  0  0  0  0  0
   -1.4054    1.8119    0.0000 O   0  0  0  0  0  0
   -0.4545    0.1829    0.0000 N   0  0  0  0  0  0
   -0.0454    0.0729    0.0000 H   0  0  0  0  0  0
   -5.1834    0.7839    0.0000 C   0  0  0  0  0  0
   -4.2045    0.2189    0.0000 C   0  0  0  0  0  0
   -4.2045   -0.9120    0.0000 C   0  0  0  0  0  0
   -6.1635   -0.9120    0.0000 C   0  0  0  0  0  0
   -6.1635    0.2189    0.0000 N   0  0  0  0  0  0
   -3.2185   -1.4810    0.0000 C   0  0  0  0  0  0
    0.5554    0.7659    0.0000 C   0  0  0  0  0  0
    0.5554    1.9559    0.0000 C   0  0  0  0  0  0
    1.5564    0.7659    0.0000 C   0  0  0  0  0  0
    1.9555    1.9559    0.0000 O   0  0  0  0  0  0
    2.8565    0.7659    0.0000 S   0  0  0  0  0  0
    3.4214    1.7446    0.0000 O   0  0  0  0  0  0
    4.5665    0.7659    0.0000 C   0  0  0  0  0  0
    5.1314    1.7446    0.0000 C   0  0  0  0  0  0
    6.2614    1.7446    0.0000 C   0  0  0  0  0  0
    7.0564    0.7659    0.0000 C   0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  17
M  SBL   1  2  16  19
M  SMT   1 HN
M  SBV   1  16    0.9800    0.5649
M  SBV   1  19    0.0000   -1.1310
M  SAL   2  1  18
M  SBL   2  1  18
M  SMT   2 Me
M  SBV   2  18   -0.9859    0.5689
M  SAL   3  1  19
M  SBL   3  3  14  20  21
M  SMT   3 CH
M  SBV   3  14   -1.0099   -0.5829
M  SBV   3  20    0.0000    1.1900
M  SBV   3  21    1.0009    0.0000
M  SAL   4  1  20
M  SBL   4  2  20  22
M  SMT   4 CH2
M  SBV   4  20    0.0000   -1.1900
M  SBV   4  22    1.4000    0.0000
M  SAL   5  1  21
M  SBL   5  2  21  23
M  SMT   5 CH2
M  SBV   5  21   -1.0009    0.0000
M  SBV   5  23    1.3000    0.0000
M  SAL   6  1  22
M  SBL   6  1  22
M  SMT   6 OH
M  SBV   6  22   -1.4000    0.0000
M  SAL   7  2  23  24
M  SBL   7  2  23  25
M  SMT   7 S(O)
M  SBV   7  23   -1.3000    0.0000
M  SBV   7  25    1.7099    0.0000
M  SAL   8  3  25  26  27
M  SBL   8  2  25  28
M  SMT   8 (CH2)3
M  SBV   8  25   -1.7099    0.0000
M  SBV   8  28    0.7950   -0.9786
M  SAL   9  1  28
M  SBL   9  1  28
M  SMT   9 Me
M  SBV   9  28   -0.7950    0.9786
M  END
>  <NSC>
241509

>  <STRCTYPE>
K

>  <STRC>

$$$$$
241906
  Kekule  10110113572D

 28 30  0  0  0  0             37 V2000
   -6.4323   -0.7069    0.0000 C   0  0  0  0  0  0
   -5.7133   -1.9530    0.0000 C   0  0  0  0  0  0
   -5.7133    0.5390    0.0000 C   0  0  0  0  0  0
   -4.2743   -1.9530    0.0000 C   0  0  0  0  0  0
   -4.2743    0.5390    0.0000 C   0  0  0  0  0  0
   -3.5553   -0.7069    0.0000 C   0  0  0  0  0  0
   -1.5473    0.5390    0.0000 C   0  0  0  0  0  0
   -1.5473    1.2330    0.0000 C   0  0  0  0  0  0
   -0.8273   -0.3509    0.0000 C   0  0  0  0  0  0
   -0.7473    2.1489    0.0000 C   0  0  0  0  0  0
   -0.2403    0.6670    0.0000 C   0  0  0  0  0  0
   -0.2403    1.2360    0.0000 C   0  0  0  0  0  0
    0.3686    2.2900    0.0000 O   0  0  0  0  0  0
   -6.8073    0.5390    0.0000 O   0  0  0  0  0  0
   -3.1073    0.5390    0.0000 C   0  0  0  0  0  0
   -2.3873    2.0740    0.0000 O   0  0  0  0  0  0
   -0.8273   -1.1409    0.0000 O   0  0  0  0  0  0
    0.5996    0.6670    0.0000 C   0  0  0  0  0  0
    1.3196    1.9140    0.0000 O   0  0  0  0  0  0
    1.1886    2.2900    0.0000 C   0  0  0  0  0  0
    1.6596    0.6670    0.0000 C   0  0  0  0  0  0
    2.3796    1.9140    0.0000 C   0  0  0  0  0  0
    4.5696    0.6670    0.0000 C   0  0  0  0  0  0
    5.8124    1.3943    0.0000 C   0  0  0  0  0  0
    7.0637    0.6818    0.0000 C   0  0  0  0  0  0
    7.0723   -0.7581    0.0000 C   0  0  0  0  0  0
    5.8295   -1.4855    0.0000 C   0  0  0  0  0  0
    4.5782   -0.7729    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  14
M  SBL   1  1   5
M  SMT   1 HO
M  SBV   1   5    1.0939    0.0000
M  SAL   2  1  15
M  SBL   2  2   8  11
M  SMT   2 CH2
M  SBV   2   8   -1.1669    0.0000
M  SBV   2  11    1.5599    0.0000
M  SAL   3  1  16
M  SBL   3  1  13
M  SMT   3 HO
M  SBV   3  13    0.8399   -0.8409
M  SAL   4  1  17
M  SBL   4  1  15
M  SMT   4 OH
M  SBV   4  15    0.0000    0.7899
M  SAL   5  2  18  19
M  SBL   5  2  18  22
M  SMT   5 CO
M  SBV   5  18   -0.8399    0.0000
M  SBV   5  22    1.0599    0.0000
M  SAL   6  1  20
M  SBL   6  1  20
M  SMT   6 Me
M  SBV   6  20   -0.8199    0.0000
M  SAL   7  2  21  22
M  SBL   7  2  22  24
M  SMT   7 (CH2)2
M  SBV   7  22   -1.0599    0.0000
M  SBV   7  24    2.1900   -1.2470
M  SAL   8  6  23  24  25  26  27  28
M  SBL   8  1  24
M  SMT   8 Ph
M  SBV   8  24   -2.1900    1.2470
M  END
>  <NSC>
241906

>  <STRCTYPE>
K

>  <STRC>

$$$$$
243928
  Kekule  10110113572D

 34 36  0  0  0  0             27 V2000
   -2.2633   -3.7004    0.0000 N   0  0  0  0  0  0
   -1.1623    2.7635    0.0000 C   0  0  0  0  0  0
   -2.2633    2.7635    0.0000 C   0  0  0  0  0  0
   -2.8143    1.8095    0.0000 C   0  0  0  0  0  0
   -0.6123    1.8095    0.0000 C   0  0  0  0  0  0
   -2.2633    0.8555    0.0000 C   0  0  0  0  0  0
   -1.1623    0.8555    0.0000 C   0  0  0  0  0  0
   -2.2633   -1.4974    0.0000 C   0  0  0  0  0  0
   -3.2173   -2.0484    0.0000 C   0  0  0  0  0  0
   -4.2173   -1.4894    0.0000 C   0  0  0  0  0  0
   -5.1713   -2.0404    0.0000 C   0  0  0  0  0  0
   -1.3103   -2.0484    0.0000 C   0  0  0  0  0  0
   -0.3563   -1.4974    0.0000 C   0  0  0  0  0  0
    0.5976   -2.0484    0.0000 C   0  0  0  0  0  0
   -5.1713   -3.1414    0.0000 C   0  0  0  0  0  0
   -3.2173   -3.1494    0.0000 C   0  0  0  0  0  0
   -1.3103   -3.1494    0.0000 C   0  0  0  0  0  0
    0.5976   -3.1494    0.0000 C   0  0  0  0  0  0
   -4.2173   -3.6924    0.0000 C   0  0  0  0  0  0
   -0.3563   -3.7004    0.0000 C   0  0  0  0  0  0
   -4.2333    1.8095    0.0000 O   0  0  0  0  0  0
   -4.7833    2.7621    0.0000 C   0  0  0  0  0  0
   -2.2633   -0.3774    0.0000 N   0  0  0  0  0  0
   -0.6233    3.6975    0.0000 N   0  0  0  0  0  0
    0.4076    3.6975    0.0000 S   0  0  0  0  0  0
    0.4076    4.7975    0.0000 O   0  0  0  0  0  0
    1.5076    3.6975    0.0000 O   0  0  0  0  0  0
    1.7276    3.6975    0.0000 C   0  0  0  0  0  0
    2.2776    4.6501    0.0000 C   0  0  0  0  0  0
    4.6486   -0.1094    0.0000 C   0  0  0  0  0  0
    4.0986    0.8431    0.0000 S   0  0  0  0  0  0
    3.1460    0.2931    0.0000 O   0  0  0  0  0  0
    3.5486    1.7957    0.0000 O   0  0  0  0  0  0
    5.0513    1.3931    0.0000 O   0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  21  22
M  SBL   1  1   8
M  SMT   1 MeO
M  SBV   1   8    1.4190    0.0000
M  SAL   2  1  23
M  SBL   2  2  11  14
M  SMT   2 NH
M  SBV   2  11    0.0000    1.2329
M  SBV   2  14    0.0000   -1.1200
M  SAL   3  1  24
M  SBL   3  2   5  28
M  SMT   3 NH
M  SBV   3   5   -0.5389   -0.9339
M  SBV   3  28    1.0310    0.0000
M  SAL   4  3  25  26  27
M  SBL   4  2  28  31
M  SMT   4 SO2
M  SBV   4  28   -1.0310    0.0000
M  SBV   4  31    1.3199    0.0000
M  SAL   5  2  28  29
M  SBL   5  1  31
M  SMT   5 Et
M  SBV   5  31   -1.3199    0.0000
M  SAL   6  5  30  31  32  33  34
M  SMT   6 MeSO3H
M  END
>  <NSC>
243928

>  <STRCTYPE>
K

>  <STRC>

$$$$$
245432
  Kekule  10110113572D

 32 32  0  0  0  0             49 V2000
   -2.4579    1.0905    0.0000 O   0  0  0  0  0  0
    4.8649    1.1905    0.0000 Cl  0  0  0  0  0  0
   -3.5779    1.0905    0.0000 C   0  0  0  0  0  0
   -4.1380    0.1205    0.0000 C   0  0  0  0  0  0
   -3.5779   -0.8494    0.0000 C   0  0  0  0  0  0
   -2.4579   -0.8494    0.0000 C   0  0  0  0  0  0
   -1.8979    0.1205    0.0000 C   0  0  0  0  0  0
   -4.4429   -1.0174    0.0000 O   0  0  0  0  0  0
   -5.5248   -1.3072    0.0000 C   0  0  0  0  0  0
   -6.3167   -0.5152    0.0000 O   0  0  0  0  0  0
   -5.8148   -2.3890    0.0000 C   0  0  0  0  0  0
   -4.3680    2.1795    0.0000 O   0  0  0  0  0  0
   -4.9279    3.1495    0.0000 C   0  0  0  0  0  0
   -6.0479    3.1495    0.0000 O   0  0  0  0  0  0
   -4.3679    4.1194    0.0000 C   0  0  0  0  0  0
   -3.5779    0.1905    0.0000 O   0  0  0  0  0  0
   -2.6080    0.7505    0.0000 C   0  0  0  0  0  0
   -1.6381    0.1905    0.0000 O   0  0  0  0  0  0
   -2.6080    1.8705    0.0000 C   0  0  0  0  0  0
   -3.5779    2.1795    0.0000 C   0  0  0  0  0  0
   -2.4579   -1.9394    0.0000 O   0  0  0  0  0  0
   -1.4880   -2.4994    0.0000 C   0  0  0  0  0  0
   -0.5181   -1.9394    0.0000 O   0  0  0  0  0  0
   -1.4880   -3.6194    0.0000 C   0  0  0  0  0  0
   -1.8979    1.1905    0.0000 N   0  0  0  0  0  0
   -0.9149    1.1905    0.0000 C   0  0  0  0  0  0
   -0.3550    2.1605    0.0000 O   0  0  0  0  0  0
    0.0049    1.1905    0.0000 N   0  0  0  0  0  0
    0.5649    2.1605    0.0000 N   0  0  0  0  0  0
    1.6849    2.1605    0.0000 O   0  0  0  0  0  0
    2.1250    1.1905    0.0000 C   0  0  0  0  0  0
    3.4149    1.1905    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  4   8   9  10  11
M  SBL   1  1   7
M  SMT   1 AcO
M  SBV   1   7    0.3050    1.1379
M  SAL   2  4  12  13  14  15
M  SBL   2  1  17
M  SMT   2 AcO
M  SBV   2  17    0.7900    0.0000
M  SAL   3  4  16  17  18  19
M  SBL   3  1   9
M  SMT   3 OAc
M  SBV   3   9    0.0000   -1.0399
M  SAL   4  1  20
M  SBL   4  2   5  17
M  SMT   4 CH2
M  SBV   4   5    0.0000   -1.0889
M  SBV   4  17   -0.7900    0.0000
M  SAL   5  4  21  22  23  24
M  SBL   5  1  11
M  SMT   5 OAc
M  SBV   5  11    0.0000    1.0900
M  SAL   6  1  25
M  SBL   6  2  12  26
M  SMT   6 NH
M  SBV   6  12    0.0000   -1.0699
M  SBV   6  26    0.9829    0.0000
M  SAL   7  2  26  27
M  SBL   7  2  26  28
M  SMT   7 CO
M  SBV   7  26   -0.9829    0.0000
M  SBV   7  28    0.9199    0.0000
M  SAL   8  3  28  29  30
M  SBL   8  2  28  30
M  SMT   8 N(NO)
M  SBV   8  28   -0.9199    0.0000
M  SBV   8  30    2.1199    0.0000
M  SAL   9  1  31
M  SBL   9  2  30  32
M  SMT   9 CH2
M  SBV   9  30   -2.1199    0.0000
M  SBV   9  32    1.2899    0.0000
M  SAL  10  1  32
M  SBL  10  2   3  32
M  SMT  10 CH2
M  SBV  10   3    1.4499    0.0000
M  SBV  10  32   -1.2899    0.0000
M  END
>  <NSC>
245432

>  <STRCTYPE>
K

>  <STRC>

$$$$$
249992
  Kekule  10110113572D

 28 31  0  0  0  0             25 V2000
   -0.0285   -3.7179    0.0000 N   0  0  0  0  0  0
   -0.0285    2.7479    0.0000 C   0  0  0  0  0  0
   -0.9835    2.1970    0.0000 C   0  0  0  0  0  0
    0.9264    2.1970    0.0000 C   0  0  0  0  0  0
   -0.9835    1.0939    0.0000 C   0  0  0  0  0  0
    0.9264    1.0939    0.0000 C   0  0  0  0  0  0
   -0.0285    0.5430    0.0000 C   0  0  0  0  0  0
   -0.0285   -1.5129    0.0000 C   0  0  0  0  0  0
   -0.9835   -2.0650    0.0000 C   0  0  0  0  0  0
   -2.0135   -1.5270    0.0000 C   0  0  0  0  0  0
   -2.9685   -2.0779    0.0000 C   0  0  0  0  0  0
    0.9264   -2.0650    0.0000 C   0  0  0  0  0  0
    1.8805   -1.5129    0.0000 C   0  0  0  0  0  0
    2.8355   -2.0650    0.0000 C   0  0  0  0  0  0
   -2.9685   -3.1809    0.0000 C   0  0  0  0  0  0
   -0.9835   -3.1670    0.0000 C   0  0  0  0  0  0
    0.9264   -3.1670    0.0000 C   0  0  0  0  0  0
    2.8355   -3.1670    0.0000 C   0  0  0  0  0  0
   -2.0135   -3.7320    0.0000 C   0  0  0  0  0  0
    1.8805   -3.7179    0.0000 C   0  0  0  0  0  0
   -0.0285    3.7779    0.0000 N   0  0  0  0  0  0
   -0.0285   -0.4920    0.0000 N   0  0  0  0  0  0
    0.9844    3.7779    0.0000 S   0  0  0  0  0  0
    0.9844    4.8880    0.0000 O   0  0  0  0  0  0
    0.9844    2.6680    0.0000 O   0  0  0  0  0  0
    1.9514    0.8189    0.0000 O   0  0  0  0  0  0
    2.7366    1.6036    0.0000 C   0  0  0  0  0  0
    2.2744    3.7779    0.0000 C   0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  21
M  SBL   1  2   5  27
M  SMT   1 NH
M  SBV   1   5    0.0000   -1.0299
M  SBV   1  27    1.0129    0.0000
M  SAL   2  1  22
M  SBL   2  2  11  14
M  SMT   2 NH
M  SBV   2  11    0.0000    1.0350
M  SBV   2  14    0.0000   -1.0209
M  SAL   3  3  23  24  25
M  SBL   3  2  27  30
M  SMT   3 SO2
M  SBV   3  27   -1.0129    0.0000
M  SBV   3  30    1.2899    0.0000
M  SAL   4  2  26  27
M  SBL   4  1  10
M  SMT   4 OMe
M  SBV   4  10   -1.0249    0.2750
M  SAL   5  1  28
M  SBL   5  1  30
M  SMT   5 Me
M  SBV   5  30   -1.2899    0.0000
M  END
>  <NSC>
249992

>  <STRCTYPE>
K

>  <STRC>

$$$$$
253272
  Kekule  10110113572D

 13 12  0  0  0  0             24 V2000
   -0.7495   -0.0289    0.0000 N   0  0  0  0  0  0
   -0.7495   -0.8189    0.0000 O   0  0  0  0  0  0
   -0.1905    0.9390    0.0000 C   0  0  0  0  0  0
   -0.1905    1.6490    0.0000 O   0  0  0  0  0  0
    0.0404   -0.8189    0.0000 C   0  0  0  0  0  0
    0.0404   -1.6889    0.0000 O   0  0  0  0  0  0
   -1.6195   -0.0289    0.0000 C   0  0  0  0  0  0
   -2.0444    0.7071    0.0000 O   0  0  0  0  0  0
   -2.0445   -0.7651    0.0000 C   0  0  0  0  0  0
    0.6594    0.9390    0.0000 N   0  0  0  0  0  0
    0.8904   -0.8189    0.0000 N   0  0  0  0  0  0
    1.8394    0.9390    0.0000 C   0  0  0  0  0  0
    2.0705   -0.8189    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  3   7   8   9
M  SBL   1  1   3
M  SMT   1 Ac
M  SBV   1   3    0.8700    0.0000
M  SAL   2  1  10
M  SBL   2  2   6  11
M  SMT   2 NH
M  SBV   2   6   -0.8499    0.0000
M  SBV   2  11    1.1799    0.0000
M  SAL   3  1  11
M  SBL   3  2   8  12
M  SMT   3 NH
M  SBV   3   8   -0.8499    0.0000
M  SBV   3  12    1.1800    0.0000
M  SAL   4  1  12
M  SBL   4  1  11
M  SMT   4 Me
M  SBV   4  11   -1.1799    0.0000
M  SAL   5  1  13
M  SBL   5  1  12
M  SMT   5 Me
M  SBV   5  12   -1.1800    0.0000
M  END
>  <NSC>
253272

>  <STRCTYPE>
K

>  <STRC>

$$$$$
258812
  Kekule  10110113572D

 41 44  0  0  0  0             37 V2000
   -2.2960    0.3784    0.0000 O   0  0  0  0  0  0
   -2.2960    4.8084    0.0000 O   0  0  0  0  0  0
    0.9799   -1.2835    0.0000 O   0  0  0  0  0  0
    1.5320    0.3764    0.0000 O   0  0  0  0  0  0
   -2.2960    3.7314    0.0000 C   0  0  0  0  0  0
   -3.2519    3.1784    0.0000 C   0  0  0  0  0  0
   -4.2089    3.7314    0.0000 C   0  0  0  0  0  0
   -5.1659    3.1784    0.0000 C   0  0  0  0  0  0
   -1.3389    3.1784    0.0000 C   0  0  0  0  0  0
   -0.3820    3.7314    0.0000 C   0  0  0  0  0  0
    0.5749    3.1784    0.0000 C   0  0  0  0  0  0
    1.5320    3.7314    0.0000 C   0  0  0  0  0  0
    2.4890    3.1784    0.0000 C   0  0  0  0  0  0
   -5.1659    2.0734    0.0000 C   0  0  0  0  0  0
   -3.2529    2.0734    0.0000 C   0  0  0  0  0  0
   -1.3389    2.0734    0.0000 C   0  0  0  0  0  0
    0.5749    2.0734    0.0000 C   0  0  0  0  0  0
    2.4890    2.0734    0.0000 C   0  0  0  0  0  0
   -4.2089    1.5214    0.0000 C   0  0  0  0  0  0
   -2.2960    1.5214    0.0000 C   0  0  0  0  0  0
   -0.3820    1.5214    0.0000 C   0  0  0  0  0  0
    1.5320    1.5214    0.0000 C   0  0  0  0  0  0
    1.5320   -2.2405    0.0000 C   0  0  0  0  0  0
    0.9799   -3.1975    0.0000 C   0  0  0  0  0  0
   -0.1250   -3.1975    0.0000 C   0  0  0  0  0  0
   -0.1250   -1.2835    0.0000 C   0  0  0  0  0  0
   -0.6779   -2.2405    0.0000 C   0  0  0  0  0  0
   -4.2089    0.3684    0.0000 O   0  0  0  0  0  0
   -3.2477   -0.1864    0.0000 C   0  0  0  0  0  0
   -0.6779   -3.3635    0.0000 O   0  0  0  0  0  0
   -0.3820    0.3784    0.0000 O   0  0  0  0  0  0
   -0.3820    4.8084    0.0000 O   0  0  0  0  0  0
   -0.1250   -2.3935    0.0000 C   0  0  0  0  0  0
   -0.1250   -4.2935    0.0000 N   0  0  0  0  0  0
    0.8362   -4.8484    0.0000 C   0  0  0  0  0  0
   -1.0862   -4.8484    0.0000 C   0  0  0  0  0  0
    3.3940    2.6564    0.0000 O   0  0  0  0  0  0
    3.3940    3.7014    0.0000 C   0  0  0  0  0  0
    4.3555    3.1468    0.0000 O   0  0  0  0  0  0
    3.3935    4.8114    0.0000 C   0  0  0  0  0  0
    5.0349   -0.1215    0.0000 Cl  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  5  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
 22  4  1  6  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1 MeO
M  SBV   1  31    0.0000    1.1529
M  SAL   2  1  30
M  SBL   2  1  39
M  SMT   2 HO
M  SBV   2  39    0.0000    1.1229
M  SAL   3  1  31
M  SBL   3  1  32
M  SMT   3 OH
M  SBV   3  32    0.0000    1.1429
M  SAL   4  1  32
M  SBL   4  1  16
M  SMT   4 OH
M  SBV   4  16    0.0000   -1.0770
M  SAL   5  1  33
M  SBL   5  1  38
M  SMT   5 Me
M  SBV   5  38    0.0000    1.1100
M  SAL   6  3  34  35  36
M  SBL   6  1  36
M  SMT   6 NMe2
M  SBV   6  36    0.0000    1.0960
M  SAL   7  1  37
M  SBL   7  1  21
M  SMT   7 OH
M  SBV   7  21   -0.9049    0.5220
M  SAL   8  3  38  39  40
M  SBL   8  1  22
M  SMT   8 Ac
M  SBV   8  22   -0.9049   -0.5229
M  SAL   9  1  41
M  SMT   9 HCl
M  END
>  <NSC>
258812

>  <STRCTYPE>
K

>  <STRC>

$$$$$
260610
  Kekule  10110113572D

 40 45  0  0  0  0             51 V2000
   -1.0077    6.0959    0.0000 N   0  0  0  0  0  0
   -1.0077   -6.1099    0.0000 N   0  0  0  0  0  0
   -2.9427    6.1050    0.0000 C   0  0  0  0  0  0
   -3.8977    5.5539    0.0000 C   0  0  0  0  0  0
   -1.9877    5.5539    0.0000 C   0  0  0  0  0  0
   -3.8977    4.4509    0.0000 C   0  0  0  0  0  0
   -1.9877    4.4509    0.0000 C   0  0  0  0  0  0
   -2.9427    3.8989    0.0000 C   0  0  0  0  0  0
   -1.0077    3.8910    0.0000 C   0  0  0  0  0  0
   -0.0527    4.4419    0.0000 C   0  0  0  0  0  0
    0.9022    6.0959    0.0000 C   0  0  0  0  0  0
   -0.0527    5.5450    0.0000 C   0  0  0  0  0  0
    1.8572    5.5450    0.0000 C   0  0  0  0  0  0
    1.8572    4.4419    0.0000 C   0  0  0  0  0  0
    0.9022    3.8910    0.0000 C   0  0  0  0  0  0
   -1.0077   -3.9049    0.0000 C   0  0  0  0  0  0
   -1.9627   -4.4559    0.0000 C   0  0  0  0  0  0
   -2.9177   -3.9049    0.0000 C   0  0  0  0  0  0
   -3.8727   -4.4559    0.0000 C   0  0  0  0  0  0
   -0.0527   -4.4559    0.0000 C   0  0  0  0  0  0
    0.9022   -3.9049    0.0000 C   0  0  0  0  0  0
    1.8572   -4.4559    0.0000 C   0  0  0  0  0  0
   -3.8727   -5.5590    0.0000 C   0  0  0  0  0  0
   -1.9627   -5.5590    0.0000 C   0  0  0  0  0  0
   -0.0527   -5.5590    0.0000 C   0  0  0  0  0  0
    1.8572   -5.5590    0.0000 C   0  0  0  0  0  0
   -2.9177   -6.1099    0.0000 C   0  0  0  0  0  0
    0.9022   -6.1099    0.0000 C   0  0  0  0  0  0
   -1.0077    2.8350    0.0000 N   0  0  0  0  0  0
   -1.0077   -2.8670    0.0000 N   0  0  0  0  0  0
   -1.0077    1.8529    0.0000 C   0  0  0  0  0  0
   -1.0077    1.1429    0.0000 C   0  0  0  0  0  0
   -1.0077    0.4329    0.0000 C   0  0  0  0  0  0
   -1.0077   -0.2770    0.0000 C   0  0  0  0  0  0
   -1.0077   -0.9970    0.0000 C   0  0  0  0  0  0
   -1.0077   -1.7070    0.0000 C   0  0  0  0  0  0
    2.8832   -5.8340    0.0000 O   0  0  0  0  0  0
    3.6682   -5.0491    0.0000 C   0  0  0  0  0  0
    2.7712    6.0729    0.0000 O   0  0  0  0  0  0
    3.7327    5.5182    0.0000 C   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 29 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  29
M  SBL   1  2  13  37
M  SMT   1 NH
M  SBV   1  13    0.0000    1.0559
M  SBV   1  37    0.0000   -0.9820
M  SAL   2  1  30
M  SBL   2  2  23  38
M  SMT   2 NH
M  SBV   2  23    0.0000   -1.0379
M  SBV   2  38    0.0000    1.1600
M  SAL   3  1  31
M  SBL   3  2  37  39
M  SMT   3 CH2
M  SBV   3  37    0.0000    0.9820
M  SBV   3  39    0.0000   -0.7099
M  SAL   4  1  32
M  SBL   4  2  39  40
M  SMT   4 CH2
M  SBV   4  39    0.0000    0.7099
M  SBV   4  40    0.0000   -0.7099
M  SAL   5  1  33
M  SBL   5  2  40  41
M  SMT   5 CH2
M  SBV   5  40    0.0000    0.7099
M  SBV   5  41    0.0000   -0.7099
M  SAL   6  1  34
M  SBL   6  2  41  42
M  SMT   6 CH2
M  SBV   6  41    0.0000    0.7099
M  SBV   6  42    0.0000   -0.7199
M  SAL   7  1  35
M  SBL   7  2  42  43
M  SMT   7 CH2
M  SBV   7  42    0.0000    0.7199
M  SBV   7  43    0.0000   -0.7099
M  SAL   8  1  36
M  SBL   8  2  38  43
M  SMT   8 CH2
M  SBV   8  38    0.0000   -1.1600
M  SBV   8  43    0.0000    0.7099
M  SAL   9  2  37  38
M  SBL   9  1  36
M  SMT   9 OMe
M  SBV   9  36   -1.0260    0.2750
M  SAL  10  2  39  40
M  SBL  10  1  19
M  SMT  10 OMe
M  SBV  10  19   -0.9140   -0.5279
M  END
>  <NSC>
260610

>  <STRCTYPE>
K

>  <STRC>

$$$$$
261726
  Kekule  10110113572D

 12 13  0  0  0  0             11 V2000
   -0.0970   -1.8960    0.0000 O   0  0  0  0  0  0
    1.8469    1.8580    0.0000 H   0  0  0  0  0  0
    1.8469    1.3560    0.0000 N   0  0  0  0  0  0
    2.7230   -0.3220    0.0000 N   0  0  0  0  0  0
   -0.0970    1.3460    0.0000 C   0  0  0  0  0  0
   -1.0599    0.7899    0.0000 C   0  0  0  0  0  0
    0.8659    0.7899    0.0000 C   0  0  0  0  0  0
    0.8659   -0.3220    0.0000 C   0  0  0  0  0  0
   -0.0970   -0.8779    0.0000 C   0  0  0  0  0  0
    2.7230    0.8499    0.0000 C   0  0  0  0  0  0
   -2.3240    1.1280    0.0000 N   0  0  0  0  0  0
   -1.0599   -0.3220    0.0000 N   0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  11
M  SBL   1  1   9
M  SMT   1 H2N
M  SBV   1   9    1.2640   -0.3380
M  SAL   2  1  12
M  SBL   2  2  10  13
M  SMT   2 HN
M  SBV   2  10    0.0000    1.1120
M  SBV   2  13    0.9629   -0.5559
M  END
>  <NSC>
261726

>  <STRCTYPE>
K

>  <STRC>

$$$$$
262665
  Kekule  10110113572D

 29 32  0  0  0  0             24 V2000
   -3.8813   -0.0249    0.0000 O   0  0  0  0  0  0
   -2.9803   -0.0249    0.0000 C   0  0  0  0  0  0
   -2.2903    0.8249    0.0000 C   0  0  0  0  0  0
   -2.2403   -0.8149    0.0000 C   0  0  0  0  0  0
   -1.4503    1.5889    0.0000 O   0  0  0  0  0  0
   -1.1833   -0.8149    0.0000 C   0  0  0  0  0  0
   -1.4503    0.8249    0.0000 C   0  0  0  0  0  0
   -0.6803    0.0549    0.0000 C   0  0  0  0  0  0
    1.3816    0.0549    0.0000 C   0  0  0  0  0  0
    1.9346    1.0139    0.0000 N   0  0  0  0  0  0
    2.0416   -0.7049    0.0000 C   0  0  0  0  0  0
    2.0416   -1.5749    0.0000 O   0  0  0  0  0  0
    2.8316    0.0049    0.0000 C   0  0  0  0  0  0
    2.8316   -0.7049    0.0000 O   0  0  0  0  0  0
   -4.7713   -0.0249    0.0000 C   0  0  0  0  0  0
   -4.3003    1.5889    0.0000 C   0  0  0  0  0  0
   -3.7703    2.5069    0.0000 C   0  0  0  0  0  0
   -2.7103    2.5069    0.0000 C   0  0  0  0  0  0
   -2.1803    1.5889    0.0000 C   0  0  0  0  0  0
   -2.7103    0.6710    0.0000 C   0  0  0  0  0  0
   -3.7703    0.6710    0.0000 C   0  0  0  0  0  0
   -3.3703    1.5889    0.0000 C   0  0  0  0  0  0
    0.1106    0.0549    0.0000 C   0  0  0  0  0  0
    3.4006    0.9909    0.0000 C   0  0  0  0  0  0
    2.8704    1.9088    0.0000 C   0  0  0  0  0  0
    3.4002    2.8269    0.0000 C   0  0  0  0  0  0
    4.4602    2.8271    0.0000 C   0  0  0  0  0  0
    4.9903    1.9093    0.0000 C   0  0  0  0  0  0
    4.4605    0.9912    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  15
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.8899    0.0000
M  SAL   2  6  16  17  18  19  20  21
M  SBL   2  1  22
M  SMT   2 Ph
M  SBV   2  22    0.9300    0.0000
M  SAL   3  1  22
M  SBL   3  2   8  22
M  SMT   3 CH2
M  SBV   3   8    1.9199    0.0000
M  SBV   3  22   -0.9300    0.0000
M  SAL   4  1  23
M  SBL   4  2  11  14
M  SMT   4 CH
M  SBV   4  11   -0.7910    0.0000
M  SBV   4  14    1.2709    0.0000
M  SAL   5  6  24  25  26  27  28  29
M  SBL   5  1  19
M  SMT   5 Ph
M  SBV   5  19   -0.5690   -0.9859
M  END
>  <NSC>
262665

>  <STRCTYPE>
K

>  <STRC>

$$$$$
263500
  Kekule  10110113572D

 16 15  0  0  0  0             15 V2000
   -4.0999    0.0049    0.0000 N   0  3  0  0  0  0
   -3.4199    0.8549    0.0000 C   0  0  0  0  0  0
   -3.3599   -0.7849    0.0000 C   0  0  0  0  0  0
   -2.5699    0.8549    0.0000 C   0  0  0  0  0  0
   -2.3020   -0.7849    0.0000 C   0  0  0  0  0  0
   -1.7999    0.0850    0.0000 C   0  0  0  0  0  0
   -0.9259    0.0850    0.0000 C   0  0  0  0  0  0
   -0.4320    0.9419    0.0000 C   0  0  0  0  0  0
   -0.1400   -0.7549    0.0000 C   0  0  0  0  0  0
    0.6070    0.9419    0.0000 C   0  0  0  0  0  0
    0.6800   -0.7549    0.0000 C   0  0  0  0  0  0
    1.3600    0.0850    0.0000 N   0  3  0  0  0  0
    4.7999    0.1649    0.0000 R   0  0  0  0  0  0
    6.5099   -0.2249    0.0000 Cl  0  5  0  0  0  0
   -6.2899    0.0049    0.0000 C   0  0  0  0  0  0
    2.9509    0.0850    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  1   1   1
M  CHG  1  12   1
A   13
2
M  CHG  1  14  -1
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  15
M  SBL   1  1   3
M  SMT   1 Me
M  SBV   1   3    2.1900    0.0000
M  SAL   2  1  16
M  SBL   2  1  15
M  SMT   2 Me
M  SBV   2  15   -1.5909    0.0000
M  END
>  <NSC>
263500

>  <STRCTYPE>
K

>  <STRC>

$$$$$
264880
  Kekule  10110113572D

 18 18  0  0  0  0             30 V2000
   -2.2400    0.4875    0.0000 O   0  0  0  0  0  0
   -1.2860   -1.0254    0.0000 O   0  0  0  0  0  0
   -0.3799    0.4405    0.0000 N   0  0  0  0  0  0
    0.5899    2.1215    0.0000 N   0  0  0  0  0  0
   -0.3799    2.6815    0.0000 C   0  0  0  0  0  0
    0.5899    1.0005    0.0000 C   0  0  0  0  0  0
   -0.3799   -1.6834    0.0000 C   0  0  0  0  0  0
   -0.7260   -2.7494    0.0000 C   0  0  0  0  0  0
   -1.8469   -2.7494    0.0000 C   0  0  0  0  0  0
   -2.1930   -1.6834    0.0000 C   0  0  0  0  0  0
   -1.3500    1.0005    0.0000 C   0  0  0  0  0  0
   -2.8729   -0.3094    0.0000 O   0  0  0  0  0  0
   -1.8469   -3.8294    0.0000 O   0  0  0  0  0  0
   -2.1930   -0.3094    0.0000 C   0  0  0  0  0  0
   -1.3500    2.1215    0.0000 N   0  0  0  0  0  0
   -0.7260   -3.8304    0.0000 O   0  0  0  0  0  0
   -0.3799    3.7905    0.0000 N   0  0  0  0  0  0
    2.9199   -0.7994    0.0000 Cl  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  12
M  SBL   1  1  18
M  SMT   1 HO
M  SBV   1  18    0.6800    0.0000
M  SAL   2  1  13
M  SBL   2  1  15
M  SMT   2 HO
M  SBV   2  15    0.0000    1.0799
M  SAL   3  1  14
M  SBL   3  2  16  18
M  SMT   3 CH2
M  SBV   3  16    0.0000   -1.3740
M  SBV   3  18   -0.6800    0.0000
M  SAL   4  1  15
M  SBL   4  2   9  17
M  SMT   4 HN
M  SBV   4   9    0.9699    0.5600
M  SBV   4  17    0.0000   -1.1210
M  SAL   5  1  16
M  SBL   5  1  13
M  SMT   5 OH
M  SBV   5  13    0.0000    1.0810
M  SAL   6  1  17
M  SBL   6  1  10
M  SMT   6 NH2
M  SBV   6  10    0.0000   -1.1089
M  SAL   7  1  18
M  SMT   7 HCl
M  END
>  <NSC>
264880

>  <STRCTYPE>
K

>  <STRC>

$$$$$
265211
  Kekule  10110113572D

 61 67  0  0  0  0             60 V2000
   -4.8134   -3.3399    0.0000 O   0  0  0  0  0  0
   -4.2625   -2.8899    0.0000 O   0  0  0  0  0  0
   -2.6085   -0.8100    0.0000 O   0  0  0  0  0  0
   -2.0574   -0.4899    0.0000 O   0  0  0  0  0  0
   -0.4045    1.6200    0.0000 O   0  0  0  0  0  0
    0.1474    1.8799    0.0000 O   0  0  0  0  0  0
    1.0534    2.5020    0.0000 H   0  0  0  0  0  0
    3.9774    1.8799    0.0000 O   0  0  0  0  0  0
    3.9774    6.3109    0.0000 O   0  0  0  0  0  0
    3.9774    5.2300    0.0000 C   0  0  0  0  0  0
    4.9314    4.6789    0.0000 C   0  0  0  0  0  0
    0.1474    5.2300    0.0000 C   0  0  0  0  0  0
   -0.8075    4.6789    0.0000 C   0  0  0  0  0  0
    1.1014    4.6789    0.0000 C   0  0  0  0  0  0
    2.0565    5.2300    0.0000 C   0  0  0  0  0  0
    3.0115    4.6789    0.0000 C   0  0  0  0  0  0
    5.8615    5.2319    0.0000 C   0  0  0  0  0  0
    6.8165    4.6799    0.0000 C   0  0  0  0  0  0
   -0.8075    3.5769    0.0000 C   0  0  0  0  0  0
    1.1014    3.5769    0.0000 C   0  0  0  0  0  0
    3.0115    3.5769    0.0000 C   0  0  0  0  0  0
    4.9314    3.5769    0.0000 C   0  0  0  0  0  0
    6.8165    3.5779    0.0000 C   0  0  0  0  0  0
    0.1474    3.0260    0.0000 C   0  0  0  0  0  0
    2.0565    3.0260    0.0000 C   0  0  0  0  0  0
    3.9774    3.0260    0.0000 C   0  0  0  0  0  0
    5.8615    3.0269    0.0000 C   0  0  0  0  0  0
   -1.5065    1.6200    0.0000 C   0  0  0  0  0  0
   -2.0574    0.6649    0.0000 C   0  0  0  0  0  0
   -1.5065   -0.2890    0.0000 C   0  0  0  0  0  0
   -0.4045   -0.2890    0.0000 C   0  0  0  0  0  0
    0.1474    0.6649    0.0000 C   0  0  0  0  0  0
   -2.0574   -1.7649    0.0000 C   0  0  0  0  0  0
   -2.6085   -2.7200    0.0000 C   0  0  0  0  0  0
   -3.7115   -2.7200    0.0000 C   0  0  0  0  0  0
   -3.7115   -0.8100    0.0000 C   0  0  0  0  0  0
   -4.2625   -1.7649    0.0000 C   0  0  0  0  0  0
   -4.2625   -4.2950    0.0000 C   0  0  0  0  0  0
   -4.8134   -5.2500    0.0000 C   0  0  0  0  0  0
   -5.9165   -5.2500    0.0000 C   0  0  0  0  0  0
   -5.9165   -3.3399    0.0000 C   0  0  0  0  0  0
   -6.4675   -4.2950    0.0000 C   0  0  0  0  0  0
   -6.4675   -5.4209    0.0000 O   0  0  0  0  0  0
   -5.9165   -6.3499    0.0000 O   0  0  0  0  0  0
   -5.9165   -4.4509    0.0000 C   0  0  0  0  0  0
   -3.7115   -1.9210    0.0000 C   0  0  0  0  0  0
   -3.7115   -3.8109    0.0000 O   0  0  0  0  0  0
   -1.8774    4.0609    0.0000 O   0  0  0  0  0  0
   -1.5065    0.5079    0.0000 C   0  0  0  0  0  0
   -1.5065   -1.3899    0.0000 N   0  0  0  0  0  0
   -0.5452   -1.9449    0.0000 C   0  0  0  0  0  0
   -2.4677   -1.9449    0.0000 C   0  0  0  0  0  0
    0.1474    6.3899    0.0000 C   0  0  0  0  0  0
    1.1087    6.9449    0.0000 O   0  0  0  0  0  0
    1.8674    6.3899    0.0000 O   0  0  0  0  0  0
    2.4224    7.3512    0.0000 C   0  0  0  0  0  0
    2.0565    1.8789    0.0000 O   0  0  0  0  0  0
    5.8615    6.3099    0.0000 O   0  0  0  0  0  0
    5.8615    1.8789    0.0000 O   0  0  0  0  0  0
   -1.8465    5.2789    0.0000 C   0  0  0  0  0  0
   -2.8078    4.7240    0.0000 C   0  0  0  0  0  0
  1 38  1  0  0  0  0
  1 41  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
 24  6  1  1  0  0  0
  6 32  1  0  0  0  0
 24  7  1  6  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 22  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  6  0  0  0
 13 19  1  0  0  0  0
 13 48  1  1  0  0  0
 13 60  1  6  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 58  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 25 57  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 47  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 60 61  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  6   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP
M  SAL   1  1  43
M  SBL   1  1  61
M  SMT   1 HO
M  SBV   1  61    0.0000    1.1259
M  SAL   2  1  44
M  SBL   2  1  58
M  SMT   2 HO
M  SBV   2  58    0.0000    1.1000
M  SAL   3  1  45
M  SBL   3  1  60
M  SMT   3 Me
M  SBV   3  60    0.0000    1.1109
M  SAL   4  1  46
M  SBL   4  1  54
M  SMT   4 Me
M  SBV   4  54    0.0000    1.1110
M  SAL   5  1  47
M  SBL   5  1  52
M  SMT   5 OH
M  SBV   5  52    0.0000    1.0909
M  SAL   6  1  48
M  SBL   6  1  24
M  SMT   6 HO
M  SBV   6  24    1.0699    0.6179
M  SAL   7  2  60  61
M  SBL   7  1  25
M  SMT   7 Et
M  SBV   7  25    1.0390   -0.5999
M  SAL   8  1  49
M  SBL   8  1  44
M  SMT   8 Me
M  SBV   8  44    0.0000    1.1120
M  SAL   9  3  50  51  52
M  SBL   9  1  47
M  SMT   9 NMe2
M  SBV   9  47    0.0000    1.1009
M  SAL  10  2  53  54
M  SBL  10  2  22  65
M  SMT  10 C(O)
M  SBV  10  22    0.0000   -1.1599
M  SBV  10  65    1.7199    0.0000
M  SAL  11  2  55  56
M  SBL  11  1  65
M  SMT  11 OMe
M  SBV  11  65   -1.7199    0.0000
M  SAL  12  1  57
M  SBL  12  1  41
M  SMT  12 OH
M  SBV  12  41    0.0000    1.1470
M  SAL  13  1  58
M  SBL  13  1  31
M  SMT  13 OH
M  SBV  13  31    0.0000   -1.0780
M  SAL  14  1  59
M  SBL  14  1  42
M  SMT  14 OH
M  SBV  14  42    0.0000    1.1480
M  END
>  <NSC>
265211

>  <STRCTYPE>
K

>  <STRC>

$$$$$
265450
  Kekule  10110113582D

 52 58  0  0  0  0             55 V2000
   -3.2689    3.1329    0.0000 C   0  0  0  0  0  0
   -3.2689    4.3199    0.0000 O   0  0  0  0  0  0
   -1.2129    4.3199    0.0000 O   0  0  0  0  0  0
    0.7649   -0.2280    0.0000 O   0  0  0  0  0  0
    0.7649    4.2479    0.0000 O   0  0  0  0  0  0
    1.9449   -4.7990    0.0000 C   0  0  0  0  0  0
    3.4900   -2.1230    0.0000 O   0  0  0  0  0  0
    4.2630   -1.3190    0.0000 O   0  0  0  0  0  0
    5.2910    2.5829    0.0000 C   0  0  0  0  0  0
   -3.2089    5.4719    0.0000 C   0  0  0  0  0  0
   -4.2589    4.8659    0.0000 C   0  0  0  0  0  0
   -2.2409    4.9129    0.0000 C   0  0  0  0  0  0
   -4.2589    3.7039    0.0000 C   0  0  0  0  0  0
   -2.2409    2.5389    0.0000 C   0  0  0  0  0  0
   -1.2129    3.1329    0.0000 C   0  0  0  0  0  0
   -0.2629    2.5829    0.0000 C   0  0  0  0  0  0
    0.7649    3.1759    0.0000 C   0  0  0  0  0  0
    1.7929    2.5829    0.0000 C   0  0  0  0  0  0
    2.8210    3.1759    0.0000 C   0  0  0  0  0  0
    3.8489    2.5829    0.0000 C   0  0  0  0  0  0
    4.2630    3.1759    0.0000 C   0  0  0  0  0  0
   -2.3190    1.3949    0.0000 C   0  0  0  0  0  0
   -0.2629    1.3949    0.0000 C   0  0  0  0  0  0
    1.7929    1.3949    0.0000 C   0  0  0  0  0  0
    3.8489    1.3949    0.0000 C   0  0  0  0  0  0
    5.2910    1.3949    0.0000 C   0  0  0  0  0  0
   -1.2909    0.8019    0.0000 C   0  0  0  0  0  0
    0.7649    0.8019    0.0000 C   0  0  0  0  0  0
    2.8210    0.8019    0.0000 C   0  0  0  0  0  0
    4.2630    0.8019    0.0000 C   0  0  0  0  0  0
    4.2630   -3.4610    0.0000 C   0  0  0  0  0  0
    3.4900   -4.7990    0.0000 C   0  0  0  0  0  0
    1.9449   -2.1230    0.0000 C   0  0  0  0  0  0
    1.1729   -3.4610    0.0000 C   0  0  0  0  0  0
   -5.6490    5.2389    0.0000 N   0  0  0  0  0  0
   -6.4907    4.3978    0.0000 C   0  0  0  0  0  0
   -5.9565    6.3885    0.0000 C   0  0  0  0  0  0
   -5.3099    3.0969    0.0000 O   0  0  0  0  0  0
   -3.2889    2.0499    0.0000 C   0  0  0  0  0  0
   -3.2089    6.5519    0.0000 O   0  0  0  0  0  0
   -1.2909   -0.2120    0.0000 O   0  0  0  0  0  0
    1.1729   -2.4250    0.0000 O   0  0  0  0  0  0
    2.2035   -1.8300    0.0000 C   0  0  0  0  0  0
    1.9449   -5.9970    0.0000 O   0  0  0  0  0  0
    2.9755   -6.5919    0.0000 C   0  0  0  0  0  0
    1.9449   -3.2500    0.0000 C   0  0  0  0  0  0
    1.9449   -3.7990    0.0000 C   0  0  0  0  0  0
    2.8210   -0.3280    0.0000 O   0  0  0  0  0  0
    3.4900   -5.9390    0.0000 O   0  0  0  0  0  0
    4.5205   -6.5339    0.0000 C   0  0  0  0  0  0
    6.2170    3.1169    0.0000 C   0  0  0  0  0  0
    6.2110    2.0509    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 28  2  0  0  0  0
  5 17  2  0  0  0  0
  6 32  1  0  0  0  0
  6 34  1  0  0  0  0
  6 44  1  0  0  0  0
  6 47  1  0  0  0  0
  7 31  1  0  0  0  0
  7 33  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 30  1  0  0  0  0
 27 41  1  0  0  0  0
 29 48  1  0  0  0  0
 31 32  1  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 46  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 49 50  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  5   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP
M  SAL   1  3  35  36  37
M  SBL   1  1  26
M  SMT   1 Me2N
M  SBV   1  26    1.3900   -0.3729
M  SAL   2  1  38
M  SBL   2  1  27
M  SMT   2 HO
M  SBV   2  27    1.0510    0.6069
M  SAL   3  1  39
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.0199    1.0830
M  SAL   4  1  40
M  SBL   4  1  24
M  SMT   4 OH
M  SBV   4  24    0.0000   -1.0799
M  SAL   5  1  41
M  SBL   5  1  47
M  SMT   5 HO
M  SBV   5  47    0.0000    1.0140
M  SAL   6  2  42  43
M  SBL   6  1  53
M  SMT   6 MeO
M  SBV   6  53    0.0000   -1.0359
M  SAL   7  2  44  45
M  SBL   7  1  12
M  SMT   7 MeO
M  SBV   7  12    0.0000    1.1980
M  SAL   8  1  46
M  SBL   8  1  52
M  SMT   8 Me
M  SBV   8  52    0.0000    1.1270
M  SAL   9  1  47
M  SBL   9  1  13
M  SMT   9 Me
M  SBV   9  13    0.0000   -1.0000
M  SAL  10  1  48
M  SBL  10  1  48
M  SMT  10 OH
M  SBV  10  48    0.0000    1.1299
M  SAL  11  2  49  50
M  SBL  11  1  50
M  SMT  11 OMe
M  SBV  11  50    0.0000    1.1399
M  SAL  12  1  51
M  SBL  12  1  20
M  SMT  12 Me
M  SBV  12  20   -0.9259   -0.5340
M  SAL  13  1  52
M  SBL  13  1  21
M  SMT  13 OH
M  SBV  13  21   -0.9199    0.5320
M  END
>  <NSC>
265450

>  <STRCTYPE>
K

>  <STRC>

$$$$$
265473
  Kekule  10110113582D

 32 32  0  0  0  0             51 V2000
   -8.3119   -2.9947    0.0000 O   0  0  0  0  0  0
   -6.3949    0.3282    0.0000 O   0  0  0  0  0  0
   -6.3949   -3.0217    0.0000 N   0  0  0  0  0  0
   -6.5129   -3.4607    0.0000 H   0  0  0  0  0  0
   -5.6969   -0.1127    0.0000 H   0  0  0  0  0  0
   -4.5089   -0.7987    0.0000 C   0  0  0  0  0  0
   -3.4729   -0.7987    0.0000 C   0  0  0  0  0  0
   -2.6279   -1.6437    0.0000 H   0  0  0  0  0  0
    0.9640    0.0462    0.0000 S   0  0  0  0  0  0
   -6.3949   -0.7537    0.0000 C   0  0  0  0  0  0
   -5.4129   -1.3207    0.0000 C   0  0  0  0  0  0
   -5.4129   -2.4547    0.0000 C   0  0  0  0  0  0
   -7.3779   -2.4547    0.0000 C   0  0  0  0  0  0
   -7.3779   -1.3207    0.0000 N   0  0  0  0  0  0
   -4.4929   -2.9857    0.0000 C   0  0  0  0  0  0
   -2.6279    0.0462    0.0000 C   0  0  0  0  0  0
   -1.5365   -0.2461    0.0000 O   0  0  0  0  0  0
   -1.7559    0.0462    0.0000 N   0  0  0  0  0  0
   -1.0159   -1.0537    0.0000 C   0  0  0  0  0  0
   -1.0159    0.0462    0.0000 C   0  0  0  0  0  0
   -0.0859    0.0462    0.0000 C   0  0  0  0  0  0
    0.3840   -1.0537    0.0000 O   0  0  0  0  0  0
    1.4940    0.0462    0.0000 C   0  0  0  0  0  0
    2.0590    1.0248    0.0000 C   0  0  0  0  0  0
    3.1890    1.0248    0.0000 C   0  0  0  0  0  0
    3.7540    2.0035    0.0000 C   0  0  0  0  0  0
    4.8840    2.0034    0.0000 C   0  0  0  0  0  0
    5.4489    2.9821    0.0000 C   0  0  0  0  0  0
    6.5789    2.9821    0.0000 C   0  0  0  0  0  0
    7.1439    3.9607    0.0000 C   0  0  0  0  0  0
    8.2739    3.9607    0.0000 C   0  0  0  0  0  0
    3.8440    0.0462    0.0000 C   0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  14
M  SBL   1  2  14  17
M  SMT   1 HN
M  SBV   1  14    0.9829    0.5670
M  SBV   1  17    0.0000   -1.1340
M  SAL   2  1  15
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16   -0.9200    0.5309
M  SAL   3  2  16  17
M  SBL   3  2  10  19
M  SMT   3 CO
M  SBV   3  10   -0.8449   -0.8449
M  SBV   3  19    0.8719    0.0000
M  SAL   4  1  18
M  SBL   4  2  19  20
M  SMT   4 NH
M  SBV   4  19   -0.8719    0.0000
M  SBV   4  20    0.7400    0.0000
M  SAL   5  1  19
M  SBL   5  2  21  22
M  SMT   5 CH2
M  SBV   5  21    0.0000    1.1000
M  SBV   5  22    1.3999    0.0000
M  SAL   6  1  20
M  SBL   6  3  20  21  23
M  SMT   6 CH
M  SBV   6  20   -0.7400    0.0000
M  SBV   6  21    0.0000   -1.1000
M  SBV   6  23    0.9300    0.0000
M  SAL   7  1  21
M  SBL   7  2  11  23
M  SMT   7 CH2
M  SBV   7  11    1.0500    0.0000
M  SBV   7  23   -0.9300    0.0000
M  SAL   8  1  22
M  SBL   8  1  22
M  SMT   8 OH
M  SBV   8  22   -1.3999    0.0000
M  SAL   9  9  23  24  25  26  27  28  29  30  31
M  SBL   9  2  12  32
M  SMT   9 (CH2)9
M  SBV   9  12   -0.5299    0.0000
M  SBV   9  32   -4.4299   -3.9144
M  SAL  10  1  32
M  SBL  10  1  32
M  SMT  10 Me
M  SBV  10  32    4.4299    3.9144
M  END
>  <NSC>
265473

>  <STRCTYPE>
K

>  <STRC>

$$$$$
266535
  Kekule  10110113582D

 23 26  0  0  0  0             23 V2000
   -3.7605   -1.3755    0.0000 O   0  0  0  0  0  0
   -2.8105    0.2355    0.0000 O   0  0  0  0  0  0
    0.9394   -3.0655    0.0000 O   0  0  0  0  0  0
    2.8094    1.3955    0.0000 C   0  0  0  0  0  0
    2.8094    0.2885    0.0000 C   0  0  0  0  0  0
    2.8294   -0.8305    0.0000 H   0  0  0  0  0  0
    1.8504    1.9495    0.0000 C   0  0  0  0  0  0
    0.8914    1.3955    0.0000 C   0  0  0  0  0  0
    0.8914    0.2885    0.0000 C   0  0  0  0  0  0
   -0.0195   -0.2684    0.0000 C   0  0  0  0  0  0
   -0.9785    0.2855    0.0000 C   0  0  0  0  0  0
   -1.9375   -0.2684    0.0000 C   0  0  0  0  0  0
    1.8504   -0.2654    0.0000 C   0  0  0  0  0  0
   -1.9375   -1.3755    0.0000 C   0  0  0  0  0  0
   -0.0195   -1.3755    0.0000 C   0  0  0  0  0  0
   -0.9785   -1.9294    0.0000 C   0  0  0  0  0  0
    0.9394   -1.9294    0.0000 C   0  0  0  0  0  0
   -3.7605   -0.3125    0.0000 C   0  0  0  0  0  0
   -0.9785   -3.0644    0.0000 O   0  0  0  0  0  0
    1.8984   -1.3755    0.0000 N   0  0  0  0  0  0
    1.8504    3.0264    0.0000 O   0  0  0  0  0  0
    3.7704    1.9505    0.0000 O   0  0  0  0  0  0
    3.7154   -0.2354    0.0000 O   0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  1  0  0  0
  5 13  1  0  0  0  0
  5 23  1  1  0  0  0
 13  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  19
M  SBL   1  1  25
M  SMT   1 HO
M  SBV   1  25    0.0000    1.1349
M  SAL   2  1  20
M  SBL   2  2  21  26
M  SMT   2 NH
M  SBV   2  21   -0.0479    1.1100
M  SBV   2  26   -0.9590   -0.5539
M  SAL   3  1  21
M  SBL   3  1  13
M  SMT   3 OH
M  SBV   3  13    0.0000   -1.0769
M  SAL   4  1  22
M  SBL   4  1   8
M  SMT   4 OH
M  SBV   4   8   -0.9610   -0.5550
M  SAL   5  1  23
M  SBL   5  1  10
M  SMT   5 OH
M  SBV   5  10   -0.9060    0.5239
M  END
>  <NSC>
266535

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267033
  Kekule  10110113582D

 23 26  0  0  0  0              1 V2000
   -2.3499    0.7500    0.0000 C   0  0  0  0  0  0
   -2.3499   -0.0499    0.0000 C   0  0  0  0  0  0
   -1.9499   -0.4499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.0499    0.0000 C   0  0  0  0  0  0
   -1.5499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.9499    1.1499    0.0000 C   0  0  0  0  0  0
   -2.7500   -0.4499    0.0000 C   0  0  0  0  0  0
   -1.5499    1.1499    0.0000 C   0  0  0  0  0  0
   -1.1499    1.1499    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0499    0.0000 C   0  0  0  0  0  0
   -1.1499   -0.4499    0.0000 O   0  0  0  0  0  0
    0.4499   -0.0499    0.0000 C   0  0  0  0  0  0
    0.4499    1.1499    0.0000 C   0  0  0  0  0  0
   -1.1499    0.3499    0.0000 C   0  0  0  0  0  0
   -0.3499    0.3499    0.0000 O   0  0  0  0  0  0
   -1.1499    1.5499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.4499    0.0000 H   0  0  0  0  0  0
   -0.7500   -0.4499    0.0000 H   0  0  0  0  0  0
    0.8499    1.5499    0.0000 O   0  0  0  0  0  0
    1.2500    1.5499    0.0000 C   0  0  0  0  0  0
    1.2500    1.1499    0.0000 O   0  0  0  0  0  0
    1.6499    1.5499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
 18  4  1  6  0  0  0
  5  6  1  0  0  0  0
  8  5  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  6  0  0  0
  9 17  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 16 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 11  1  6  0  0  0
 11 19  1  1  0  0  0
 13 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <NSC>
267033

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267213
  Kekule  10110113582D

 17 17  0  0  0  0             20 V2000
    2.1075    0.4633    0.0000 N   0  0  0  0  0  0
   -1.8474    0.4453    0.0000 C   0  0  0  0  0  0
   -2.8014   -0.1056    0.0000 C   0  0  0  0  0  0
   -0.8934   -0.1056    0.0000 C   0  0  0  0  0  0
   -2.8014   -1.2076    0.0000 C   0  0  0  0  0  0
   -0.8934   -1.2076    0.0000 C   0  0  0  0  0  0
   -1.8474   -1.7586    0.0000 C   0  0  0  0  0  0
   -3.9474   -1.8686    0.0000 O   0  0  0  0  0  0
   -4.8998   -1.3182    0.0000 C   0  0  0  0  0  0
    0.0915    0.4633    0.0000 S   0  0  0  0  0  0
   -0.4587    1.4158    0.0000 O   0  0  0  0  0  0
    0.6417   -0.4891    0.0000 O   0  0  0  0  0  0
    1.2565    0.4633    0.0000 N   0  0  0  0  0  0
    2.8175    0.4633    0.0000 C   0  0  0  0  0  0
    3.3674    1.4160    0.0000 C   0  0  0  0  0  0
    4.4674    1.4160    0.0000 O   0  0  0  0  0  0
    2.8175    2.3686    0.0000 O   0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2   8   9
M  SBL   1  1   9
M  SMT   1 MeO
M  SBV   1   9    1.1460    0.6610
M  SAL   2  3  10  11  12
M  SBL   2  2   7  14
M  SMT   2 SO2
M  SBV   2   7   -0.9850   -0.5689
M  SBV   2  14    1.1649    0.0000
M  SAL   3  1  13
M  SBL   3  2   1  14
M  SMT   3 NH
M  SBV   3   1    0.8509    0.0000
M  SBV   3  14   -1.1649    0.0000
M  SAL   4  4  14  15  16  17
M  SBL   4  1   2
M  SMT   4 CHCO2H
M  SBV   4   2   -0.7099    0.0000
M  END
>  <NSC>
267213

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267229
  Kekule  10110113582D

 42 46  0  0  0  0             44 V2000
   -1.9626    4.6484    0.0000 O   0  0  0  0  0  0
   -1.9626    0.2174    0.0000 O   0  0  0  0  0  0
    1.2473   -1.0725    0.0000 O   0  0  0  0  0  0
    1.8003    3.5674    0.0000 C   0  0  0  0  0  0
    1.8003   -0.2025    0.0000 O   0  0  0  0  0  0
   -3.8776    3.5704    0.0000 C   0  0  0  0  0  0
   -4.8346    3.0174    0.0000 C   0  0  0  0  0  0
   -2.9196    3.0174    0.0000 C   0  0  0  0  0  0
   -1.9626    3.5704    0.0000 C   0  0  0  0  0  0
   -1.0056    3.0174    0.0000 C   0  0  0  0  0  0
   -0.0476    3.5704    0.0000 C   0  0  0  0  0  0
    0.9093    3.0174    0.0000 C   0  0  0  0  0  0
    2.7573    3.0144    0.0000 C   0  0  0  0  0  0
   -4.8346    1.9124    0.0000 C   0  0  0  0  0  0
   -2.9196    1.9124    0.0000 C   0  0  0  0  0  0
   -1.0056    1.9124    0.0000 C   0  0  0  0  0  0
    0.9093    1.9124    0.0000 C   0  0  0  0  0  0
    2.7573    1.9094    0.0000 C   0  0  0  0  0  0
   -3.8776    1.3594    0.0000 C   0  0  0  0  0  0
   -1.9626    1.3594    0.0000 C   0  0  0  0  0  0
   -0.0476    1.3594    0.0000 C   0  0  0  0  0  0
    1.8003    1.3564    0.0000 C   0  0  0  0  0  0
    1.8003   -2.0295    0.0000 C   0  0  0  0  0  0
    1.2473   -2.9875    0.0000 C   0  0  0  0  0  0
    0.1423   -2.9875    0.0000 C   0  0  0  0  0  0
    0.1423   -1.0725    0.0000 C   0  0  0  0  0  0
   -0.4106   -2.0295    0.0000 C   0  0  0  0  0  0
   -3.8776    4.6494    0.0000 O   0  0  0  0  0  0
   -3.8776    0.2164    0.0000 O   0  0  0  0  0  0
   -0.4106   -3.1825    0.0000 O   0  0  0  0  0  0
   -0.0476    0.2154    0.0000 O   0  0  0  0  0  0
    0.1423   -2.2335    0.0000 C   0  0  0  0  0  0
    0.1423   -4.1325    0.0000 N   0  0  0  0  0  0
    1.1035   -4.6874    0.0000 C   0  0  0  0  0  0
   -0.8189   -4.6874    0.0000 C   0  0  0  0  0  0
    1.8003    4.7274    0.0000 C   0  0  0  0  0  0
    2.7615    5.2824    0.0000 O   0  0  0  0  0  0
    3.6203    4.7274    0.0000 O   0  0  0  0  0  0
    4.1753    5.6887    0.0000 C   0  0  0  0  0  0
    3.7063    2.4664    0.0000 O   0  0  0  0  0  0
    3.7113    3.5654    0.0000 C   0  0  0  0  0  0
    4.6726    3.0106    0.0000 C   0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  1  0  0  0
 22  5  1  6  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  6  0  0  0
 13 41  1  1  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  28
M  SBL   1  1  12
M  SMT   1 HO
M  SBV   1  12    0.0000   -1.0790
M  SAL   2  1  29
M  SBL   2  1  32
M  SMT   2 HO
M  SBV   2  32    0.0000    1.1430
M  SAL   3  1  30
M  SBL   3  1  40
M  SMT   3 HO
M  SBV   3  40    0.0000    1.1529
M  SAL   4  1  31
M  SBL   4  1  33
M  SMT   4 HO
M  SBV   4  33    0.0000    1.1439
M  SAL   5  1  32
M  SBL   5  1  39
M  SMT   5 Me
M  SBV   5  39    0.0000    1.1610
M  SAL   6  3  33  34  35
M  SBL   6  1  37
M  SMT   6 NMe2
M  SBV   6  37    0.0000    1.1449
M  SAL   7  2  36  37
M  SBL   7  2   7  44
M  SMT   7 C(O)
M  SBV   7   7    0.0000   -1.1599
M  SBV   7  44    1.8199    0.0000
M  SAL   8  2  38  39
M  SBL   8  1  44
M  SMT   8 OMe
M  SBV   8  44   -1.8199    0.0000
M  SAL   9  1  40
M  SBL   9  1  22
M  SMT   9 OH
M  SBV   9  22   -0.9490    0.5479
M  SAL  10  2  41  42
M  SBL  10  1  23
M  SMT  10 Et
M  SBV  10  23   -0.9540   -0.5510
M  END
>  <NSC>
267229

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267461
  Kekule  10110113582D

 22 24  0  0  0  0             19 V2000
   -3.9399    0.2949    0.0000 C   0  0  0  0  0  0
   -3.9399   -0.3430    0.0000 C   0  0  0  0  0  0
   -3.0699    1.2949    0.0000 C   0  0  0  0  0  0
   -2.8989   -1.2500    0.0000 C   0  0  0  0  0  0
   -2.3599    0.3449    0.0000 C   0  0  0  0  0  0
   -2.3599   -0.3170    0.0000 C   0  0  0  0  0  0
   -1.7299    1.4359    0.0000 C   0  0  0  0  0  0
   -1.7299    2.1189    0.0000 O   0  0  0  0  0  0
   -1.5699   -1.2350    0.0000 C   0  0  0  0  0  0
   -1.5699   -1.9950    0.0000 O   0  0  0  0  0  0
   -0.9439   -0.1499    0.0000 C   0  0  0  0  0  0
   -0.9439    0.3960    0.0000 C   0  0  0  0  0  0
    0.2660   -1.2770    0.0000 C   0  0  0  0  0  0
   -0.2729    1.5579    0.0000 C   0  0  0  0  0  0
    0.8100   -0.3349    0.0000 C   0  0  0  0  0  0
    0.8100    0.4249    0.0000 O   0  0  0  0  0  0
   -3.0699    1.9599    0.0000 O   0  0  0  0  0  0
    0.2970    2.5439    0.0000 C   0  0  0  0  0  0
    1.6500   -0.3349    0.0000 C   0  0  0  0  0  0
    3.2400   -0.3349    0.0000 C   0  0  0  0  0  0
    3.8699    0.7561    0.0000 O   0  0  0  0  0  0
    3.8699   -1.4261    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  17
M  SBL   1  1   5
M  SMT   1 HO
M  SBV   1   5    0.0000   -0.6649
M  SAL   2  1  18
M  SBL   2  1  19
M  SMT   2 Me
M  SBV   2  19   -0.5699   -0.9859
M  SAL   3  1  19
M  SBL   3  2  21  22
M  SMT   3 CH2
M  SBV   3  21   -0.8399    0.0000
M  SBV   3  22    1.5899    0.0000
M  SAL   4  3  20  21  22
M  SBL   4  1  22
M  SMT   4 CO2H
M  SBV   4  22   -1.5899    0.0000
M  END
>  <NSC>
267461

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267700
  Kekule  10110113582D

 30 32  0  0  0  0             30 V2000
   -3.1534   -0.4935    0.0000 N   0  0  0  0  0  0
   -0.9534    2.2464    0.0000 O   0  0  0  0  0  0
    0.9385    1.1584    0.0000 O   0  0  0  0  0  0
    2.8025    0.1124    0.0000 Cl  0  0  0  0  0  0
    2.8045   -2.2064    0.0000 Cl  0  0  0  0  0  0
   -2.2234    1.1364    0.0000 C   0  0  0  0  0  0
   -3.1534    0.5994    0.0000 C   0  0  0  0  0  0
   -4.1364    1.1674    0.0000 C   0  0  0  0  0  0
   -5.1134    0.6034    0.0000 C   0  0  0  0  0  0
   -1.2724    0.5874    0.0000 C   0  0  0  0  0  0
   -5.1134   -0.4935    0.0000 C   0  0  0  0  0  0
   -1.2724   -0.4935    0.0000 C   0  0  0  0  0  0
   -0.1624   -0.4935    0.0000 C   0  0  0  0  0  0
    0.7955    0.0594    0.0000 C   0  0  0  0  0  0
    1.7535   -0.4935    0.0000 C   0  0  0  0  0  0
   -0.1624   -1.5995    0.0000 C   0  0  0  0  0  0
    1.7535   -1.5995    0.0000 C   0  0  0  0  0  0
    0.7955   -2.1535    0.0000 C   0  0  0  0  0  0
   -2.2234    2.2464    0.0000 C   0  0  0  0  0  0
   -0.3234    2.2464    0.0000 C   0  0  0  0  0  0
    0.2314    3.2077    0.0000 O   0  0  0  0  0  0
   -0.2844    1.1584    0.0000 C   0  0  0  0  0  0
    1.3665    2.2464    0.0000 N   0  0  0  0  0  0
    1.9214    3.2077    0.0000 C   0  0  0  0  0  0
    3.0314    3.2077    0.0000 C   0  0  0  0  0  0
    1.5685    1.1584    0.0000 C   0  0  0  0  0  0
    2.1234    2.1197    0.0000 O   0  0  0  0  0  0
    3.2585    1.1584    0.0000 N   0  0  0  0  0  0
    3.8134    2.1197    0.0000 C   0  0  0  0  0  0
    4.9234    2.1197    0.0000 C   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  2   4  12
M  SMT   1 CH2
M  SBV   1   4    1.2699    0.0000
M  SBV   1  12    0.0000   -1.1100
M  SAL   2  2  20  21
M  SBL   2  2   5  26
M  SMT   2 C(O)
M  SBV   2   5   -0.6299    0.0000
M  SBV   2  26    1.6899    0.0000
M  SAL   3  1  22
M  SBL   3  2   6  17
M  SMT   3 CH2
M  SBV   3   6    1.2229    0.0000
M  SBV   3  17   -0.9879   -0.5709
M  SAL   4  3  23  24  25
M  SBL   4  1  26
M  SMT   4 NHEt
M  SBV   4  26   -1.6899    0.0000
M  SAL   5  2  26  27
M  SBL   5  2   7  30
M  SMT   5 C(O)
M  SBV   5   7   -0.6299    0.0000
M  SBV   5  30    1.6899    0.0000
M  SAL   6  3  28  29  30
M  SBL   6  1  30
M  SMT   6 NHEt
M  SBV   6  30   -1.6899    0.0000
M  END
>  <NSC>
267700

>  <STRCTYPE>
K

>  <STRC>

$$$$$
267712
  Kekule  10110113582D

 33 38  0  0  0  0             18 V2000
   -3.0825   -4.7465    0.0000 C   0  0  0  0  0  0
   -2.2825   -4.0364    0.0000 O   0  0  0  0  0  0
   -2.2825   -4.7465    0.0000 C   0  0  0  0  0  0
   -1.3625   -4.7465    0.0000 O   0  0  0  0  0  0
   -0.8235   -3.2015    0.0000 C   0  0  0  0  0  0
   -0.8235   -3.8134    0.0000 C   0  0  0  0  0  0
   -0.1295   -2.3174    0.0000 C   0  0  0  0  0  0
    0.1014   -4.7384    0.0000 C   0  0  0  0  0  0
    0.7064   -3.1534    0.0000 C   0  0  0  0  0  0
    0.7064   -3.8165    0.0000 C   0  0  0  0  0  0
    1.5564   -2.2234    0.0000 C   0  0  0  0  0  0
    1.5564   -1.6214    0.0000 C   0  0  0  0  0  0
    1.6554   -4.7655    0.0000 C   0  0  0  0  0  0
    2.3964   -3.0634    0.0000 C   0  0  0  0  0  0
    2.3964   -3.9005    0.0000 C   0  0  0  0  0  0
    2.2514   -0.7284    0.0000 C   0  0  0  0  0  0
    3.0864   -1.5634    0.0000 C   0  0  0  0  0  0
    3.0864   -2.2054    0.0000 C   0  0  0  0  0  0
    3.0864    3.9165    0.0000 C   0  0  0  0  0  0
    3.0864    3.2365    0.0000 C   0  0  0  0  0  0
    4.0504   -3.1694    0.0000 O   0  0  0  0  0  0
    3.9364   -0.6434    0.0000 C   0  0  0  0  0  0
    3.9364    4.8965    0.0000 C   0  0  0  0  0  0
    3.9364    5.5795    0.0000 O   0  0  0  0  0  0
    3.9364    2.3865    0.0000 C   0  0  0  0  0  0
    4.7335    4.0995    0.0000 O   0  0  0  0  0  0
    4.6774   -2.2054    0.0000 C   0  0  0  0  0  0
    4.6774   -1.3845    0.0000 C   0  0  0  0  0  0
    4.7335    3.1835    0.0000 C   0  0  0  0  0  0
   -4.0824   -4.7465    0.0000 C   0  0  0  0  0  0
   -3.0825   -5.6164    0.0000 C   0  0  0  0  0  0
    0.7064   -0.3524    0.0000 C   0  0  0  0  0  0
    3.0864    1.2265    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  30
M  SBL   1  1   2
M  SMT   1 H3C
M  SBV   1   2    1.0000    0.0000
M  SAL   2  1  31
M  SBL   2  1   3
M  SMT   2 CH2
M  SBV   2   3    0.0000    0.8700
M  SAL   3  1  32
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000   -2.8009
M  SAL   4  1  33
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25    0.0000   -2.7899
M  END
>  <NSC>
267712

>  <STRCTYPE>
K

>  <STRC>

$$$$$
268242
  Kekule  10110113582D

 53 58  0  0  0  0             51 V2000
   -3.5539    0.8166    0.0000 O   0  0  0  0  0  0
   -3.5539    5.2466    0.0000 O   0  0  0  0  0  0
   -1.3859   -3.2143    0.0000 N   0  0  0  0  0  0
   -0.2820   -0.2943    0.0000 O   0  0  0  0  0  0
    0.2699    0.8156    0.0000 O   0  0  0  0  0  0
   -3.5539    4.1386    0.0000 C   0  0  0  0  0  0
   -2.5979    3.5866    0.0000 C   0  0  0  0  0  0
   -5.4779    4.1366    0.0000 C   0  0  0  0  0  0
   -6.4340    3.5846    0.0000 C   0  0  0  0  0  0
   -4.5219    3.5846    0.0000 C   0  0  0  0  0  0
   -1.6420    4.1386    0.0000 C   0  0  0  0  0  0
   -0.6859    3.5866    0.0000 C   0  0  0  0  0  0
    0.2699    4.1386    0.0000 C   0  0  0  0  0  0
    1.2260    3.5866    0.0000 C   0  0  0  0  0  0
   -6.4340    2.4806    0.0000 C   0  0  0  0  0  0
   -4.5219    2.4806    0.0000 C   0  0  0  0  0  0
   -2.5979    2.4826    0.0000 C   0  0  0  0  0  0
   -0.6859    2.4826    0.0000 C   0  0  0  0  0  0
    1.2260    2.4826    0.0000 C   0  0  0  0  0  0
   -5.4779    1.9286    0.0000 C   0  0  0  0  0  0
   -3.5539    1.9306    0.0000 C   0  0  0  0  0  0
   -1.6420    1.9306    0.0000 C   0  0  0  0  0  0
    0.2699    1.9306    0.0000 C   0  0  0  0  0  0
    0.2699   -1.2503    0.0000 C   0  0  0  0  0  0
   -0.2820   -2.2063    0.0000 C   0  0  0  0  0  0
   -1.3859   -2.2063    0.0000 C   0  0  0  0  0  0
   -1.3859   -0.2943    0.0000 C   0  0  0  0  0  0
   -1.9379   -1.2503    0.0000 C   0  0  0  0  0  0
   -5.7769    0.8146    0.0000 O   0  0  0  0  0  0
   -6.8492    0.5277    0.0000 C   0  0  0  0  0  0
   -1.9379   -2.4053    0.0000 O   0  0  0  0  0  0
   -1.6420    0.8166    0.0000 O   0  0  0  0  0  0
   -1.6420    5.2476    0.0000 O   0  0  0  0  0  0
   -1.3859   -1.3953    0.0000 C   0  0  0  0  0  0
   -1.3859   -4.3253    0.0000 C   0  0  0  0  0  0
   -0.8059   -3.2143    0.0000 C   0  0  0  0  0  0
    0.0140   -4.3253    0.0000 C   0  0  0  0  0  0
    0.5690   -3.3641    0.0000 C   0  0  0  0  0  0
    1.6790   -3.3641    0.0000 C   0  0  0  0  0  0
    2.2340   -4.3253    0.0000 C   0  0  0  0  0  0
    1.6790   -5.2866    0.0000 C   0  0  0  0  0  0
    0.5690   -5.2866    0.0000 C   0  0  0  0  0  0
    0.4840   -3.2143    0.0000 C   0  0  0  0  0  0
    1.0390   -2.2531    0.0000 C   0  0  0  0  0  0
    2.1490   -2.2531    0.0000 C   0  0  0  0  0  0
    2.7040   -3.2143    0.0000 C   0  0  0  0  0  0
    2.1490   -4.1756    0.0000 C   0  0  0  0  0  0
    1.0390   -4.1756    0.0000 C   0  0  0  0  0  0
    2.1140    4.0996    0.0000 C   0  0  0  0  0  0
    3.0754    3.5448    0.0000 O   0  0  0  0  0  0
    2.1137    5.2096    0.0000 C   0  0  0  0  0  0
    2.1610    3.0466    0.0000 O   0  0  0  0  0  0
    6.2500    2.8166    0.0000 Cl  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  6  2  0  0  0  0
  3 26  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
 23  5  1  6  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 49  1  1  0  0  0
 14 52  1  6  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 29  1  0  0  0  0
 22 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 35 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  2  29  30
M  SBL   1  1  34
M  SMT   1 MeO
M  SBV   1  34    0.2989    1.1139
M  SAL   2  1  31
M  SBL   2  1  41
M  SMT   2 HO
M  SBV   2  41    0.0000    1.1549
M  SAL   3  1  32
M  SBL   3  1  35
M  SMT   3 OH
M  SBV   3  35    0.0000    1.1139
M  SAL   4  1  33
M  SBL   4  1  19
M  SMT   4 OH
M  SBV   4  19    0.0000   -1.1090
M  SAL   5  1  34
M  SBL   5  1  40
M  SMT   5 Me
M  SBV   5  40    0.0000    1.1009
M  SAL   6  1  35
M  SBL   6  2   4  43
M  SMT   6 CH2
M  SBV   6   4    0.0000    1.1110
M  SBV   6  43    1.3999    0.0000
M  SAL   7  1  36
M  SBL   7  2   5  44
M  SMT   7 CH2
M  SBV   7   5   -0.5799    0.0000
M  SBV   7  44    1.2899    0.0000
M  SAL   8  6  37  38  39  40  41  42
M  SBL   8  1  43
M  SMT   8 Ph
M  SBV   8  43   -1.3999    0.0000
M  SAL   9  6  43  44  45  46  47  48
M  SBL   9  1  44
M  SMT   9 Ph
M  SBV   9  44   -1.2899    0.0000
M  SAL  10  3  49  50  51
M  SBL  10  1  24
M  SMT  10 Ac
M  SBV  10  24   -0.8879   -0.5129
M  SAL  11  1  52
M  SBL  11  1  25
M  SMT  11 OH
M  SBV  11  25   -0.9350    0.5399
M  SAL  12  1  53
M  SMT  12 HCl
M  END
>  <NSC>
268242

>  <STRCTYPE>
K

>  <STRC>

$$$$$
268251
  Kekule  10110113582D

 42 44  0  0  0  0             54 V2000
    4.4040   -2.0605    0.0000 N   0  0  0  0  0  0
    4.8480    2.7954    0.0000 O   0  0  0  0  0  0
    5.4540   -3.8785    0.0000 N   0  0  0  0  0  0
    7.4000   -1.5425    0.0000 N   0  0  0  0  0  0
    7.4000   -1.0905    0.0000 H   0  0  0  0  0  0
    8.1700   -3.2725    0.0000 N   0  0  0  0  0  0
    3.0300    1.7454    0.0000 C   0  0  0  0  0  0
    3.6360    2.7954    0.0000 C   0  0  0  0  0  0
    3.6360    0.6954    0.0000 C   0  0  0  0  0  0
    4.8480    0.6954    0.0000 C   0  0  0  0  0  0
    5.4540    1.7454    0.0000 C   0  0  0  0  0  0
    5.4540   -1.4545    0.0000 C   0  0  0  0  0  0
    6.5030   -2.0605    0.0000 C   0  0  0  0  0  0
    6.5030   -3.2725    0.0000 C   0  0  0  0  0  0
    8.1700   -1.9875    0.0000 C   0  0  0  0  0  0
    4.4040   -3.2725    0.0000 C   0  0  0  0  0  0
   -5.4199    4.0894    0.0000 C   0  0  0  0  0  0
   -6.0249    5.1373    0.0000 C   0  0  0  0  0  0
   -4.2099    4.0894    0.0000 C   0  0  0  0  0  0
   -3.8299    4.0894    0.0000 C   0  0  0  0  0  0
   -3.2249    5.1373    0.0000 C   0  0  0  0  0  0
   -2.0149    5.1373    0.0000 C   0  0  0  0  0  0
   -1.4099    4.0894    0.0000 C   0  0  0  0  0  0
   -2.0149    3.0416    0.0000 C   0  0  0  0  0  0
   -3.2249    3.0416    0.0000 C   0  0  0  0  0  0
   -3.8300    1.9937    0.0000 C   0  0  0  0  0  0
   -5.0400    1.9937    0.0000 C   0  0  0  0  0  0
   -5.6450    0.9458    0.0000 C   0  0  0  0  0  0
   -6.8550    0.9458    0.0000 C   0  0  0  0  0  0
   -7.4600   -0.1020    0.0000 C   0  0  0  0  0  0
   -8.6700   -0.1020    0.0000 C   0  0  0  0  0  0
   -0.9499    4.0894    0.0000 C   0  0  0  0  0  0
    0.0816    3.4572    0.0000 O   0  0  0  0  0  0
   -0.0599    4.0894    0.0000 N   0  0  0  0  0  0
    0.8900    4.0894    0.0000 C   0  0  0  0  0  0
    2.1600    4.0894    0.0000 C   0  0  0  0  0  0
    2.7650    5.1373    0.0000 O   0  0  0  0  0  0
    3.0300    4.0894    0.0000 N   0  0  0  0  0  0
    3.6360   -0.5895    0.0000 O   0  0  0  0  0  0
    3.6360    1.6844    0.0000 C   0  0  0  0  0  0
    4.8480    1.5574    0.0000 O   0  0  0  0  0  0
    5.4540   -0.2965    0.0000 N   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6 15  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 38  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  3  17  18  19
M  SBL   1  1  26
M  SMT   1 Me2CH
M  SBV   1  26    1.5899    0.0000
M  SAL   2 12  20  21  22  23  24  25  26  27  28  29  30  31
M  SBL   2  2  26  38
M  SMT   2 (CH2)12
M  SBV   2  26   -1.5899    0.0000
M  SBV   2  38    7.7200    4.1915
M  SAL   3  2  32  33
M  SBL   3  2  38  40
M  SMT   3 CO
M  SBV   3  38   -7.7200   -4.1915
M  SBV   3  40    0.8899    0.0000
M  SAL   4  1  34
M  SBL   4  2  40  41
M  SMT   4 NH
M  SBV   4  40   -0.8899    0.0000
M  SBV   4  41    0.9500    0.0000
M  SAL   5  1  35
M  SBL   5  2  41  42
M  SMT   5 CH2
M  SBV   5  41   -0.9500    0.0000
M  SBV   5  42    1.2699    0.0000
M  SAL   6  2  36  37
M  SBL   6  2  42  44
M  SMT   6 CO
M  SBV   6  42   -1.2699    0.0000
M  SBV   6  44    0.8699    0.0000
M  SAL   7  1  38
M  SBL   7  2  14  44
M  SMT   7 NH
M  SBV   7  14    0.0000   -2.3440
M  SBV   7  44   -0.8699    0.0000
M  SAL   8  1  39
M  SBL   8  1  17
M  SMT   8 HO
M  SBV   8  17    0.0000    1.2849
M  SAL   9  1  40
M  SBL   9  1  15
M  SMT   9 Me
M  SBV   9  15    0.0000    1.1109
M  SAL  10  1  41
M  SBL  10  1  19
M  SMT  10 HO
M  SBV  10  19    0.0000   -0.8620
M  SAL  11  1  42
M  SBL  11  2  20  22
M  SMT  11 NH
M  SBV  11  20    0.0000    2.0419
M  SBV  11  22    0.0000   -1.1579
M  END
>  <NSC>
268251

>  <STRCTYPE>
K

>  <STRC>

$$$$$
268965
  Kekule  10110113582D

 23 23  0  0  0  0             46 V2000
   -4.9389   -1.7135    0.0000 O   0  0  0  0  0  0
   -0.0059    0.6615    0.0000 N   0  0  0  0  0  0
    2.6140    1.6615    0.0000 O   0  0  0  0  0  0
    3.1349    0.6615    0.0000 O   0  0  0  0  0  0
   -1.9449    0.6435    0.0000 C   0  0  0  0  0  0
   -2.8989    0.0925    0.0000 C   0  0  0  0  0  0
   -0.9909    0.0925    0.0000 C   0  0  0  0  0  0
   -2.8989   -1.0095    0.0000 C   0  0  0  0  0  0
   -0.9909   -1.0095    0.0000 C   0  0  0  0  0  0
   -1.9449   -1.5604    0.0000 C   0  0  0  0  0  0
   -4.1189   -1.7135    0.0000 C   0  0  0  0  0  0
   -0.0059    1.6615    0.0000 C   0  0  0  0  0  0
    0.6250    0.6615    0.0000 C   0  0  0  0  0  0
    1.3940    1.6615    0.0000 C   0  0  0  0  0  0
    1.9449    0.6615    0.0000 C   0  0  0  0  0  0
    3.2140    1.6615    0.0000 S   0  0  0  0  0  0
    3.2139    2.7615    0.0000 O   0  0  0  0  0  0
    4.3140    1.6615    0.0000 O   0  0  0  0  0  0
    3.7649    0.6615    0.0000 S   0  0  0  0  0  0
    3.7649    1.7615    0.0000 O   0  0  0  0  0  0
    4.8649    0.6615    0.0000 O   0  0  0  0  0  0
    4.5339    1.6615    0.0000 C   0  0  0  0  0  0
    5.0650    0.6615    0.0000 C   0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  11
M  SBL   1  2   1  14
M  SMT   1 CH
M  SBV   1   1   -0.8199    0.0000
M  SBV   1  14    1.2200    0.7039
M  SAL   2  1  12
M  SBL   2  2   3  16
M  SMT   2 CH2
M  SBV   2   3    0.0000   -1.0000
M  SBV   2  16    1.3999    0.0000
M  SAL   3  1  13
M  SBL   3  2   4  17
M  SMT   3 CH2
M  SBV   3   4   -0.6309    0.0000
M  SBV   3  17    1.3199    0.0000
M  SAL   4  1  14
M  SBL   4  2   5  16
M  SMT   4 CH2
M  SBV   4   5    1.2200    0.0000
M  SBV   4  16   -1.3999    0.0000
M  SAL   5  1  15
M  SBL   5  2   7  17
M  SMT   5 CH2
M  SBV   5   7    1.1899    0.0000
M  SBV   5  17   -1.3199    0.0000
M  SAL   6  3  16  17  18
M  SBL   6  2   6  20
M  SMT   6 SO2
M  SBV   6   6   -0.5999    0.0000
M  SBV   6  20    1.3199    0.0000
M  SAL   7  3  19  20  21
M  SBL   7  2   8  23
M  SMT   7 SO2
M  SBV   7   8   -0.6299    0.0000
M  SBV   7  23    1.2999    0.0000
M  SAL   8  1  22
M  SBL   8  1  20
M  SMT   8 Me
M  SBV   8  20   -1.3199    0.0000
M  SAL   9  1  23
M  SBL   9  1  23
M  SMT   9 Me
M  SBV   9  23   -1.2999    0.0000
M  END
>  <NSC>
268965

>  <STRCTYPE>
K

>  <STRC>

$$$$$
268986
  Kekule  10110113582D

 25 27  0  0  0  0             16 V2000
   -2.9496   -4.5699    0.0000 Br  0  5  0  0  0  0
    1.7883    1.2110    0.0000 N   0  3  0  0  0  0
    1.7803    4.5299    0.0000 C   0  0  0  0  0  0
    0.8223    3.9769    0.0000 C   0  0  0  0  0  0
    2.7383    3.9769    0.0000 C   0  0  0  0  0  0
    0.8223    2.8710    0.0000 C   0  0  0  0  0  0
    2.7383    2.8710    0.0000 C   0  0  0  0  0  0
   -0.1276    2.3169    0.0000 C   0  0  0  0  0  0
   -1.0856    2.8699    0.0000 C   0  0  0  0  0  0
   -2.0436    2.3169    0.0000 C   0  0  0  0  0  0
    1.7803    2.3179    0.0000 C   0  0  0  0  0  0
   -2.0436    1.2110    0.0000 C   0  0  0  0  0  0
   -0.1276    1.2110    0.0000 C   0  0  0  0  0  0
   -1.0856    0.6579    0.0000 C   0  0  0  0  0  0
    0.8303    0.6579    0.0000 C   0  0  0  0  0  0
    0.8303   -0.3700    0.0000 C   0  0  0  0  0  0
   -0.1276   -0.9229    0.0000 C   0  0  0  0  0  0
    1.7883   -0.9229    0.0000 C   0  0  0  0  0  0
   -0.1276   -2.0290    0.0000 C   0  0  0  0  0  0
    1.7883   -2.0290    0.0000 C   0  0  0  0  0  0
    0.8303   -2.5820    0.0000 C   0  0  0  0  0  0
   -3.2896    0.8770    0.0000 N   0  0  0  0  0  0
    2.7583    0.6509    0.0000 C   0  0  0  0  0  0
    3.7196    1.2060    0.0000 C   0  0  0  0  0  0
    3.7093    4.5380    0.0000 N   0  0  0  0  0  0
  2 15  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  22
M  SBL   1  1  17
M  SMT   1 H2N
M  SBV   1  17    1.2460    0.3339
M  SAL   2  2  23  24
M  SBL   2  1   3
M  SMT   2 Et
M  SBV   2   3   -0.9699    0.5600
M  SAL   3  1  25
M  SBL   3  1   8
M  SMT   3 NH2
M  SBV   3   8   -0.9710   -0.5610
M  END
>  <NSC>
268986

>  <STRCTYPE>
K

>  <STRC>

$$$$$
269142
  Kekule  10110113582D

 22 25  0  0  0  0             27 V2000
   -0.5475    1.1575    0.0000 C   0  0  0  0  0  0
   -0.5274   -0.4025    0.0000 C   0  0  0  0  0  0
   -0.5475    2.2374    0.0000 H   0  0  0  0  0  0
    0.8224   -1.1924    0.0000 C   0  0  0  0  0  0
    0.8524    1.9974    0.0000 O   0  0  0  0  0  0
    1.0815   -0.4224    0.0000 O   0  0  0  0  0  0
    1.5535    0.3954    0.0000 C   0  0  0  0  0  0
    2.1724    2.1575    0.0000 H   0  0  0  0  0  0
    3.6724   -1.1924    0.0000 C   0  0  0  0  0  0
   -1.8674    1.9774    0.0000 C   0  0  0  0  0  0
   -3.1675    1.1575    0.0000 C   0  0  0  0  0  0
   -3.1875   -0.4025    0.0000 C   0  0  0  0  0  0
   -1.8674   -1.1924    0.0000 C   0  0  0  0  0  0
    2.1724   -0.4224    0.0000 C   0  0  0  0  0  0
    2.1724    1.1575    0.0000 C   0  0  0  0  0  0
    3.6724    1.1575    0.0000 C   0  0  0  0  0  0
   -4.0095    2.5304    0.0000 C   0  0  0  0  0  0
   -1.1324   -1.5015    0.0000 O   0  0  0  0  0  0
   -0.5274   -1.7424    0.0000 C   0  0  0  0  0  0
    0.8224   -2.2725    0.0000 C   0  0  0  0  0  0
    4.4375   -1.9574    0.0000 O   0  0  0  0  0  0
    4.4274    1.9124    0.0000 O   0  0  0  0  0  0
  1  3  1  6  0  0  0
  1 10  1  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  6  0  0  0
  4 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  1  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6  7  1  1  0  0  0
 14  7  1  1  0  0  0
 15  8  1  1  0  0  0
  9 16  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 22  1  6  0  0  0
 18 19  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  17
M  SBL   1  1  20
M  SMT   1 Me
M  SBV   1  20    0.8419   -1.3729
M  SAL   2  1  18
M  SBL   2  1  25
M  SMT   2 HO
M  SBV   2  25    0.6049   -0.2409
M  SAL   3  1  19
M  SBL   3  2   7  25
M  SMT   3 CH2
M  SBV   3   7    0.0000    1.3399
M  SBV   3  25   -0.6049    0.2409
M  SAL   4  1  20
M  SBL   4  1  10
M  SMT   4 Me
M  SBV   4  10    0.0000    1.0799
M  SAL   5  1  21
M  SBL   5  1  17
M  SMT   5 OH
M  SBV   5  17   -0.7649    0.7649
M  SAL   6  1  22
M  SBL   6  1  24
M  SMT   6 OH
M  SBV   6  24   -0.7549   -0.7549
M  END
>  <NSC>
269142

>  <STRCTYPE>
K

>  <STRC>

$$$$$
269146
  Kekule  10110113582D

 80 87  0  0  0  0             80 V2000
   -6.8090    3.8919    0.0000 O   0  0  0  0  0  0
   -6.0320    6.5519    0.0000 O   0  0  0  0  0  0
   -4.4750    7.6909    0.0000 O   0  0  0  0  0  0
   -3.6970    7.4809    0.0000 O   0  0  0  0  0  0
    0.0409   -5.4099    0.0000 O   0  0  0  0  0  0
    0.8229   -2.5599    0.0000 O   0  0  0  0  0  0
    2.3749   -1.4140    0.0000 O   0  0  0  0  0  0
    3.1509    1.5959    0.0000 O   0  0  0  0  0  0
    3.2819    4.6829    0.0000 O   0  0  0  0  0  0
    4.2329    7.4829    0.0000 C   0  0  0  0  0  0
    4.1749    8.5900    0.0000 H   0  0  0  0  0  0
    4.6989    2.6379    0.0000 O   0  0  0  0  0  0
    5.1749    6.9389    0.0000 H   0  0  0  0  0  0
    5.1629    8.0199    0.0000 C   0  0  0  0  0  0
    5.4729    4.2379    0.0000 O   0  0  0  0  0  0
    6.0919    7.4829    0.0000 C   0  0  0  0  0  0
    6.0919    6.3429    0.0000 O   0  0  0  0  0  0
    7.0809    8.0539    0.0000 C   0  0  0  0  0  0
    7.0809    9.1339    0.0000 H   0  0  0  0  0  0
    7.4189    6.5510    0.0000 H   0  0  0  0  0  0
    7.9849    7.5319    0.0000 C   0  0  0  0  0  0
   -6.0320    7.6909    0.0000 C   0  0  0  0  0  0
   -6.8100    6.3429    0.0000 C   0  0  0  0  0  0
   -6.0320    4.9949    0.0000 C   0  0  0  0  0  0
   -4.4750    4.9949    0.0000 C   0  0  0  0  0  0
   -3.6970    6.3429    0.0000 C   0  0  0  0  0  0
   -0.5270    8.0329    0.0000 C   0  0  0  0  0  0
   -1.4830    7.4809    0.0000 C   0  0  0  0  0  0
    0.4289    7.4809    0.0000 C   0  0  0  0  0  0
    1.4089    8.0349    0.0000 C   0  0  0  0  0  0
    2.3309    7.4829    0.0000 C   0  0  0  0  0  0
    3.2819    8.0319    0.0000 C   0  0  0  0  0  0
   -1.4830    6.3779    0.0000 C   0  0  0  0  0  0
    0.4289    6.3779    0.0000 C   0  0  0  0  0  0
    2.3309    6.3849    0.0000 C   0  0  0  0  0  0
    4.2329    6.3849    0.0000 C   0  0  0  0  0  0
   -0.5270    5.8259    0.0000 C   0  0  0  0  0  0
    1.4089    5.8279    0.0000 C   0  0  0  0  0  0
    3.2819    5.8359    0.0000 C   0  0  0  0  0  0
   -8.3630    3.8919    0.0000 C   0  0  0  0  0  0
   -9.1400    2.5459    0.0000 C   0  0  0  0  0  0
   -8.3630    1.1999    0.0000 C   0  0  0  0  0  0
   -6.8090    1.1999    0.0000 C   0  0  0  0  0  0
   -6.0320    2.5459    0.0000 C   0  0  0  0  0  0
    5.4729    1.2970    0.0000 C   0  0  0  0  0  0
    4.6989   -0.0430    0.0000 C   0  0  0  0  0  0
    3.1509   -0.0430    0.0000 C   0  0  0  0  0  0
    3.1509    2.6379    0.0000 C   0  0  0  0  0  0
    2.3769    1.2970    0.0000 C   0  0  0  0  0  0
    3.1509   -2.7580    0.0000 C   0  0  0  0  0  0
    2.3749   -4.1020    0.0000 C   0  0  0  0  0  0
    0.8229   -4.1020    0.0000 C   0  0  0  0  0  0
    0.8229   -1.4140    0.0000 C   0  0  0  0  0  0
    0.0469   -2.7580    0.0000 C   0  0  0  0  0  0
    0.8229   -6.7630    0.0000 C   0  0  0  0  0  0
    0.0409   -8.1170    0.0000 C   0  0  0  0  0  0
   -1.5220   -8.1170    0.0000 C   0  0  0  0  0  0
   -1.5220   -5.4099    0.0000 C   0  0  0  0  0  0
   -2.3030   -6.7630    0.0000 C   0  0  0  0  0  0
   -9.1400    1.4109    0.0000 O   0  0  0  0  0  0
   -8.3630    4.9419    0.0000 C   0  0  0  0  0  0
   -8.3630    2.2820    0.0000 O   0  0  0  0  0  0
   -6.8100    7.4339    0.0000 O   0  0  0  0  0  0
   -6.0320    8.7509    0.0000 C   0  0  0  0  0  0
   -2.5190    5.6299    0.0000 C   0  0  0  0  0  0
   -2.3030   -7.8720    0.0000 O   0  0  0  0  0  0
   -0.9606   -8.6469    0.0000 C   0  0  0  0  0  0
   -1.5220   -4.3499    0.0000 C   0  0  0  0  0  0
   -1.5220   -9.1799    0.0000 O   0  0  0  0  0  0
   -0.5270    4.6820    0.0000 O   0  0  0  0  0  0
    0.0469   -3.8659    0.0000 O   0  0  0  0  0  0
    0.8229   -0.3340    0.0000 C   0  0  0  0  0  0
    1.4089    4.6829    0.0000 O   0  0  0  0  0  0
    2.3769    0.1779    0.0000 O   0  0  0  0  0  0
    3.1509    3.7179    0.0000 C   0  0  0  0  0  0
    5.1629    9.1499    0.0000 O   0  0  0  0  0  0
    6.5053    9.9249    0.0000 C   0  0  0  0  0  0
    8.0079    8.5889    0.0000 O   0  0  0  0  0  0
    8.9509    6.9739    0.0000 O   0  0  0  0  0  0
    8.9499    8.0889    0.0000 C   0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 44  1  0  0  0  0
  2 24  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 55  1  0  0  0  0
  5 58  1  0  0  0  0
  6 52  1  0  0  0  0
  6 55  1  0  0  0  0
  7 50  1  0  0  0  0
  7 53  1  0  0  0  0
  8 47  1  0  0  0  0
  8 50  1  0  0  0  0
  9 39  2  0  0  0  0
 10 13  1  6  0  0  0
 10 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 14 11  1  1  0  0  0
 12 45  1  0  0  0  0
 12 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 76  1  6  0  0  0
 36 15  1  6  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 18 78  1  1  0  0  0
 20 21  1  0  0  0  0
 21 79  1  1  0  0  0
 21 80  1  0  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 37  2  0  0  0  0
 33 65  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 73  1  0  0  0  0
 40 41  1  0  0  0  0
 40 61  1  0  0  0  0
 41 42  1  0  0  0  0
 41 60  1  0  0  0  0
 42 43  1  0  0  0  0
 42 62  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 48 75  1  0  0  0  0
 49 74  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 72  1  0  0  0  0
 54 71  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 59  1  0  0  0  0
 57 69  1  0  0  0  0
 58 59  1  0  0  0  0
 58 68  1  0  0  0  0
 59 66  1  0  0  0  0
 66 67  1  0  0  0  0
 76 77  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  3  17 SUP  18 SUP  19 SUP
M  SAL   1  1  60
M  SBL   1  1  63
M  SMT   1 HO
M  SBV   1  63    0.0000    1.1349
M  SAL   2  1  61
M  SBL   2  1  61
M  SMT   2 Me
M  SBV   2  61    0.0000   -1.0499
M  SAL   3  1  62
M  SBL   3  1  65
M  SMT   3 OH
M  SBV   3  65    0.0000   -1.0820
M  SAL   4  1  63
M  SBL   4  1  40
M  SMT   4 HO
M  SBV   4  40    0.0000   -1.0910
M  SAL   5  1  64
M  SBL   5  1  38
M  SMT   5 Me
M  SBV   5  38    0.0000   -1.0599
M  SAL   6  1  65
M  SBL   6  1  52
M  SMT   6 Me
M  SBV   6  52    1.0359    0.7479
M  SAL   7  2  66  67
M  SBL   7  1  85
M  SMT   7 MeO
M  SBV   7  85    0.0000    1.1090
M  SAL   8  1  68
M  SBL   8  1  84
M  SMT   8 Me
M  SBV   8  84    0.0000   -1.0599
M  SAL   9  1  69
M  SBL   9  1  82
M  SMT   9 OH
M  SBV   9  82    0.0000    1.0629
M  SAL  10  1  70
M  SBL  10  1  58
M  SMT  10 OH
M  SBV  10  58    0.0000    1.1439
M  SAL  11  1  71
M  SBL  11  1  78
M  SMT  11 HO
M  SBV  11  78    0.0000    1.1079
M  SAL  12  1  72
M  SBL  12  1  77
M  SMT  12 Me
M  SBV  12  77    0.0000   -1.0799
M  SAL  13  1  73
M  SBL  13  1  59
M  SMT  13 OH
M  SBV  13  59    0.0000    1.1449
M  SAL  14  1  74
M  SBL  14  1  72
M  SMT  14 HO
M  SBV  14  72    0.0000    1.1190
M  SAL  15  1  75
M  SBL  15  1  71
M  SMT  15 Me
M  SBV  15  71    0.0000   -1.0799
M  SAL  16  2  76  77
M  SBL  16  1  26
M  SMT  16 OMe
M  SBV  16  26    0.0000   -1.1299
M  SAL  17  1  78
M  SBL  17  1  33
M  SMT  17 OH
M  SBV  17  33   -0.9269   -0.5349
M  SAL  18  1  79
M  SBL  18  1  35
M  SMT  18 OH
M  SBV  18  35   -0.9660    0.5579
M  SAL  19  1  80
M  SBL  19  1  36
M  SMT  19 Me
M  SBV  19  36   -0.9649   -0.5570
M  END
>  <NSC>
269146

>  <STRCTYPE>
K

>  <STRC>

$$$$$
269148
  Kekule  10110113582D

 40 45  0  0  0  0             39 V2000
   -4.2049    1.9174    0.0000 C   0  0  0  0  0  0
   -3.2549    0.2574    0.0000 C   0  0  0  0  0  0
   -3.2549    1.3614    0.0000 O   0  0  0  0  0  0
   -1.7470    2.8684    0.0000 H   0  0  0  0  0  0
   -1.3429    1.3614    0.0000 O   0  0  0  0  0  0
    0.5629   -3.0625    0.0000 O   0  0  0  0  0  0
    0.5629    1.3674    0.0000 O   0  0  0  0  0  0
   -3.2549    2.4654    0.0000 C   0  0  0  0  0  0
   -2.2989    1.9134    0.0000 C   0  0  0  0  0  0
   -4.2049    0.8054    0.0000 C   0  0  0  0  0  0
   -2.2989   -0.2945    0.0000 C   0  0  0  0  0  0
   -1.3429    0.2574    0.0000 C   0  0  0  0  0  0
   -0.3929   -0.3025    0.0000 C   0  0  0  0  0  0
    0.5629    0.2494    0.0000 C   0  0  0  0  0  0
    1.5199   -0.3025    0.0000 C   0  0  0  0  0  0
    2.4759    0.2494    0.0000 C   0  0  0  0  0  0
    3.4320   -0.3025    0.0000 C   0  0  0  0  0  0
    4.3880    0.2494    0.0000 C   0  0  0  0  0  0
    5.3440   -0.3025    0.0000 C   0  0  0  0  0  0
   -2.3050   -1.4065    0.0000 C   0  0  0  0  0  0
   -0.3929   -1.4065    0.0000 C   0  0  0  0  0  0
    1.5199   -1.4065    0.0000 C   0  0  0  0  0  0
    3.4320   -1.4065    0.0000 C   0  0  0  0  0  0
    5.3440   -1.4065    0.0000 C   0  0  0  0  0  0
   -1.3489   -1.9585    0.0000 C   0  0  0  0  0  0
    0.5629   -1.9585    0.0000 C   0  0  0  0  0  0
    2.4759   -1.9585    0.0000 C   0  0  0  0  0  0
    4.3880   -1.9585    0.0000 C   0  0  0  0  0  0
   -5.4649    2.6454    0.0000 N   0  0  0  0  0  0
   -6.4264    2.0908    0.0000 C   0  0  0  0  0  0
   -5.4646    3.7554    0.0000 C   0  0  0  0  0  0
   -5.2519    0.2014    0.0000 O   0  0  0  0  0  0
   -3.8329   -0.7445    0.0000 C   0  0  0  0  0  0
   -3.2549    3.5754    0.0000 O   0  0  0  0  0  0
   -1.3489   -3.0625    0.0000 O   0  0  0  0  0  0
    2.4759   -3.0625    0.0000 O   0  0  0  0  0  0
    4.3880   -3.0625    0.0000 O   0  0  0  0  0  0
    5.3492   -3.6174    0.0000 C   0  0  0  0  0  0
    6.2790    0.2374    0.0000 C   0  0  0  0  0  0
    6.2950   -0.8515    0.0000 O   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  1  0  0  0
  2 10  1  0  0  0  0
  2  3  1  1  0  0  0
  2 11  1  0  0  0  0
  2 33  1  6  0  0  0
  9  3  1  1  0  0  0
  9  4  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 26  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  6  0  0  0
 10 32  1  6  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  6  0  0  0
 19 40  1  1  0  0  0
 20 25  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 25 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  3  29  30  31
M  SBL   1  1   3
M  SMT   1 Me2N
M  SBV   1   3    1.2599   -0.7279
M  SAL   2  1  32
M  SBL   2  1  16
M  SMT   2 HO
M  SBV   2  16    1.0469    0.6039
M  SAL   3  1  33
M  SBL   3  1   7
M  SMT   3 Me
M  SBV   3   7    0.5779    1.0020
M  SAL   4  1  34
M  SBL   4  1  15
M  SMT   4 OH
M  SBV   4  15    0.0000   -1.1100
M  SAL   5  1  35
M  SBL   5  1  40
M  SMT   5 HO
M  SBV   5  40    0.0000    1.1039
M  SAL   6  1  36
M  SBL   6  1  41
M  SMT   6 OH
M  SBV   6  41    0.0000    1.1039
M  SAL   7  2  37  38
M  SBL   7  1  42
M  SMT   7 OMe
M  SBV   7  42    0.0000    1.1039
M  SAL   8  1  39
M  SBL   8  1  30
M  SMT   8 Me
M  SBV   8  30   -0.9350   -0.5399
M  SAL   9  1  40
M  SBL   9  1  31
M  SMT   9 OH
M  SBV   9  31   -0.9509    0.5490
M  END
>  <NSC>
269148

>  <STRCTYPE>
K

>  <STRC>

$$$$$
273829
  Kekule  10110113582D

 33 36  0  0  0  0             64 V2000
    1.1549   -5.8299    0.0000 N   0  0  0  0  0  0
    1.1849    5.7699    0.0000 N   0  0  0  0  0  0
   -0.6949    5.8299    0.0000 C   0  0  0  0  0  0
   -1.6449    5.2699    0.0000 C   0  0  0  0  0  0
    0.2549    5.2699    0.0000 C   0  0  0  0  0  0
   -1.6449    4.1700    0.0000 C   0  0  0  0  0  0
    0.2549    4.1700    0.0000 C   0  0  0  0  0  0
   -0.6949    3.6099    0.0000 C   0  0  0  0  0  0
    1.2049    3.6099    0.0000 C   0  0  0  0  0  0
    2.1549    4.1700    0.0000 C   0  0  0  0  0  0
    2.1549    5.2699    0.0000 C   0  0  0  0  0  0
    1.2350   -3.5899    0.0000 C   0  0  0  0  0  0
    0.2549   -4.1399    0.0000 C   0  0  0  0  0  0
   -0.6949   -3.5899    0.0000 C   0  0  0  0  0  0
   -1.6449   -4.1399    0.0000 C   0  0  0  0  0  0
    2.1549   -4.1399    0.0000 C   0  0  0  0  0  0
   -1.6449   -5.2500    0.0000 C   0  0  0  0  0  0
    0.2549   -5.2500    0.0000 C   0  0  0  0  0  0
    2.1549   -5.2500    0.0000 C   0  0  0  0  0  0
   -0.6949   -5.7999    0.0000 C   0  0  0  0  0  0
   -2.7849    5.7500    0.0000 N   0  0  0  0  0  0
   -2.8049   -5.6700    0.0000 N   0  0  0  0  0  0
    1.2350   -2.5799    0.0000 N   0  0  0  0  0  0
    1.2049    2.5599    0.0000 N   0  0  0  0  0  0
    1.1250    1.5299    0.0000 C   0  0  0  0  0  0
    1.1549    0.4199    0.0000 C   0  0  0  0  0  0
    1.1549   -0.6899    0.0000 C   0  0  0  0  0  0
    1.2549   -1.4199    0.0000 C   0  0  0  0  0  0
    2.0249   -0.0299    0.0000 C   0  0  0  0  0  0
    2.0249   -1.1299    0.0000 C   0  0  0  0  0  0
    2.0249    1.0799    0.0000 C   0  0  0  0  0  0
    3.1849    5.7500    0.0000 C   0  0  0  0  0  0
    3.2349   -5.7199    0.0000 C   0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  5   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP
M  SAL   1  1  21
M  SBL   1  1   8
M  SMT   1 H2N
M  SBV   1   8    1.1399   -0.4799
M  SAL   2  1  22
M  SBL   2  1  26
M  SMT   2 H2N
M  SBV   2  26    1.1599    0.4199
M  SAL   3  1  23
M  SBL   3  2  19  29
M  SMT   3 NH
M  SBV   3  19    0.0000   -1.0099
M  SBV   3  29    0.0199    1.1599
M  SAL   4  1  24
M  SBL   4  2  14  30
M  SMT   4 NH
M  SBV   4  14    0.0000    1.0499
M  SBV   4  30   -0.0799   -1.0299
M  SAL   5  1  25
M  SBL   5  2  30  31
M  SMT   5 CH2
M  SBV   5  30    0.0799    1.0299
M  SBV   5  31    0.8999   -0.4499
M  SAL   6  1  26
M  SBL   6  2  32  33
M  SMT   6 CH2
M  SBV   6  32    0.8700   -0.4499
M  SBV   6  33    0.8700    0.6599
M  SAL   7  1  27
M  SBL   7  2  34  35
M  SMT   7 CH2
M  SBV   7  34    0.8700    0.6599
M  SBV   7  35    0.8700   -0.4399
M  SAL   8  1  28
M  SBL   8  2  29  36
M  SMT   8 CH2
M  SBV   8  29   -0.0199   -1.1599
M  SBV   8  36    0.7699    0.2899
M  SAL   9  1  29
M  SBL   9  2  32  34
M  SMT   9 CH2
M  SBV   9  32   -0.8700    0.4499
M  SBV   9  34   -0.8700   -0.6599
M  SAL  10  1  30
M  SBL  10  2  35  36
M  SMT  10 CH2
M  SBV  10  35   -0.8700    0.4399
M  SBV  10  36   -0.7699   -0.2899
M  SAL  11  1  31
M  SBL  11  2  31  33
M  SMT  11 CH2
M  SBV  11  31   -0.8999    0.4499
M  SBV  11  33   -0.8700   -0.6599
M  SAL  12  1  32
M  SBL  12  1  16
M  SMT  12 Me
M  SBV  12  16   -1.0299   -0.4799
M  SAL  13  1  33
M  SBL  13  1  28
M  SMT  13 Me
M  SBV  13  28   -1.0799    0.4699
M  END
>  <NSC>
273829

>  <STRCTYPE>
K

>  <STRC>

$$$$$
274893
  Kekule  10110113582D

 51 56  0  0  0  0             39 V2000
  -10.6440    2.6094    0.0000 C   0  0  0  0  0  0
  -10.6440    1.9974    0.0000 N   0  0  0  0  0  0
   -9.9200    3.5264    0.0000 C   0  0  0  0  0  0
   -9.8090    1.1625    0.0000 C   0  0  0  0  0  0
   -9.8090    0.1924    0.0000 C   0  0  0  0  0  0
   -9.0539    1.9974    0.0000 C   0  0  0  0  0  0
   -9.0539    2.6605    0.0000 C   0  0  0  0  0  0
   -9.1139   -0.5025    0.0000 C   0  0  0  0  0  0
   -9.1139   -1.1935    0.0000 C   0  0  0  0  0  0
   -9.1139   -3.5634    0.0000 O   0  0  0  0  0  0
   -8.2789    3.5744    0.0000 C   0  0  0  0  0  0
   -8.2189    1.1625    0.0000 C   0  0  0  0  0  0
   -8.2189    0.4395    0.0000 C   0  0  0  0  0  0
   -8.1779   -2.1294    0.0000 C   0  0  0  0  0  0
   -7.3979    1.9835    0.0000 C   0  0  0  0  0  0
   -7.3979    2.6935    0.0000 C   0  0  0  0  0  0
   -7.4079   -0.3714    0.0000 C   0  0  0  0  0  0
   -7.4079   -1.3594    0.0000 C   0  0  0  0  0  0
   -6.5819    1.1685    0.0000 O   0  0  0  0  0  0
   -6.8109    0.6635    0.0000 O   0  0  0  0  0  0
   -6.7999    3.7294    0.0000 O   0  0  0  0  0  0
    3.0380   -0.4785    0.0000 O   0  0  0  0  0  0
    2.7449    1.9574    0.0000 O   0  0  0  0  0  0
    2.8080   -2.6775    0.0000 O   0  0  0  0  0  0
    3.5799    1.1224    0.0000 C   0  0  0  0  0  0
    3.5799    0.4604    0.0000 C   0  0  0  0  0  0
    3.6299   -2.0955    0.0000 C   0  0  0  0  0  0
    3.6299   -2.6775    0.0000 C   0  0  0  0  0  0
    4.3420    1.9714    0.0000 C   0  0  0  0  0  0
    4.4200   -1.0875    0.0000 C   0  0  0  0  0  0
    4.4200   -0.3794    0.0000 C   0  0  0  0  0  0
    4.5159   -3.5634    0.0000 C   0  0  0  0  0  0
    5.2599   -1.9275    0.0000 C   0  0  0  0  0  0
    5.1599    1.1525    0.0000 C   0  0  0  0  0  0
    5.2599   -2.8194    0.0000 C   0  0  0  0  0  0
    5.1599    0.3604    0.0000 C   0  0  0  0  0  0
    5.9649   -0.4444    0.0000 C   0  0  0  0  0  0
    5.9649   -1.1985    0.0000 C   0  0  0  0  0  0
    6.0099    2.0425    0.0000 C   0  0  0  0  0  0
    6.7699    1.2825    0.0000 C   0  0  0  0  0  0
    6.7699    0.4424    0.0000 N   0  0  0  0  0  0
    9.5199    0.1735    0.0000 R   0  0  0  0  0  0
  -11.4619    1.1785    0.0000 C   0  0  0  0  0  0
   -5.9299    3.7294    0.0000 C   0  0  0  0  0  0
   -5.9409    0.6635    0.0000 C   0  0  0  0  0  0
   -5.7620    1.1685    0.0000 C   0  0  0  0  0  0
    2.0880   -0.4785    0.0000 C   0  0  0  0  0  0
    1.8750    1.9574    0.0000 C   0  0  0  0  0  0
    1.9680   -2.6775    0.0000 C   0  0  0  0  0  0
    7.6370   -0.4244    0.0000 C   0  0  0  0  0  0
   11.2899   -0.0364    0.0000 Cl  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2 43  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 46  1  0  0  0  0
 20 45  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 32  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 36  2  0  0  0  0
 32 35  2  0  0  0  0
 33 38  1  0  0  0  0
 33 35  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 50  1  0  0  0  0
A   42
2
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  43
M  SBL   1  1   4
M  SMT   1 Me
M  SBV   1   4    0.8180    0.8189
M  SAL   2  1  44
M  SBL   2  1  29
M  SMT   2 Me
M  SBV   2  29   -0.8700    0.0000
M  SAL   3  1  45
M  SBL   3  1  28
M  SMT   3 Me
M  SBV   3  28   -0.8700    0.0000
M  SAL   4  1  46
M  SBL   4  1  27
M  SMT   4 Me
M  SBV   4  27   -0.8199    0.0000
M  SAL   5  1  47
M  SBL   5  1  31
M  SMT   5 Me
M  SBV   5  31    0.9499    0.0000
M  SAL   6  1  48
M  SBL   6  1  33
M  SMT   6 Me
M  SBV   6  33    0.8700    0.0000
M  SAL   7  1  49
M  SBL   7  1  35
M  SMT   7 Me
M  SBV   7  35    0.8399    0.0000
M  SAL   8  1  50
M  SBL   8  1  56
M  SMT   8 Me
M  SBV   8  56   -0.8670    0.8669
M  SAL   9  1  51
M  SMT   9 HCl
M  END
>  <NSC>
274893

>  <STRCTYPE>
K

>  <STRC>

$$$$$
278619
  Kekule  10110113582D

 17 15  0  0  0  0             57 V2000
   -2.8849   -1.6050    0.0000 C   0  0  0  0  0  0
   -2.3069   -2.6060    0.0000 H   0  0  0  0  0  0
   -3.5109   -2.6900    0.0000 N   0  0  0  0  0  0
   -3.8659   -0.8830    0.0000 C   0  0  0  0  0  0
   -2.3499   -0.6780    0.0000 C   0  0  0  0  0  0
   -1.0900   -0.6777    0.0000 O   0  0  0  0  0  0
   -0.4759    0.4350    0.0000 C   0  0  0  0  0  0
   -1.3730    1.3197    0.0000 O   0  0  0  0  0  0
   -1.5060   -0.6780    0.0000 N   0  0  0  0  0  0
   -0.7659    1.6499    0.0000 C   0  0  0  0  0  0
   -0.7659   -1.7879    0.0000 C   0  0  0  0  0  0
   -0.7659    2.6799    0.0000 C   0  0  0  0  0  0
    0.3251    3.3099    0.0000 O   0  0  0  0  0  0
   -0.7659   -0.6780    0.0000 C   0  0  0  0  0  0
   -0.2359    1.6499    0.0000 N   0  0  0  0  0  0
    0.6340   -1.7879    0.0000 O   0  0  0  0  0  0
    4.4249    0.1499    0.0000 Cl  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  1   3
M  SBL   1  1   2
M  SMT   1 H2N
M  SBV   1   2    0.6259    1.0849
M  SAL   2  1   4
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3    0.9809   -0.7219
M  SAL   3  2   5   6
M  SBL   3  2   4   6
M  SMT   3 CO
M  SBV   3   4   -0.5349   -0.9269
M  SBV   3   6    0.8439    0.0000
M  SAL   4  2   7   8
M  SBL   4  2   8   9
M  SMT   4 HOCH
M  SBV   4   8   -0.2899    1.2149
M  SBV   4   9   -0.2899   -1.1130
M  SAL   5  1   9
M  SBL   5  2   6  10
M  SMT   5 NH
M  SBV   5   6   -0.8439    0.0000
M  SBV   5  10    0.7400    0.0000
M  SAL   6  1  10
M  SBL   6  3   8  11  12
M  SMT   6 HC
M  SBV   6   8    0.2899   -1.2149
M  SBV   6  11    0.0000    1.0299
M  SBV   6  12    0.5299    0.0000
M  SAL   7  1  11
M  SBL   7  2  13  14
M  SMT   7 CH2
M  SBV   7  13    0.0000    1.1099
M  SBV   7  14    1.3999    0.0000
M  SAL   8  2  12  13
M  SBL   8  1  11
M  SMT   8 CHO
M  SBV   8  11    0.0000   -1.0299
M  SAL   9  1  14
M  SBL   9  3   9  10  13
M  SMT   9 CH
M  SBV   9   9    0.2899    1.1130
M  SBV   9  10   -0.7400    0.0000
M  SBV   9  13    0.0000   -1.1099
M  SAL  10  1  15
M  SBL  10  1  12
M  SMT  10 NH2
M  SBV  10  12   -0.5299    0.0000
M  SAL  11  1  16
M  SBL  11  1  14
M  SMT  11 OH
M  SBV  11  14   -1.3999    0.0000
M  SAL  12  1  17
M  SMT  12 HCl
M  END
>  <NSC>
278619

>  <STRCTYPE>
K

>  <STRC>

$$$$$
281245
  Kekule  10110113582D

 29 31  0  0  0  0             38 V2000
   -4.4649   -0.0370    0.0000 C   0  0  0  0  0  0
   -3.5249   -0.9779    0.0000 H   0  0  0  0  0  0
   -0.9049   -2.0999    0.0000 C   0  0  0  0  0  0
   -0.9049   -2.8550    0.0000 C   0  0  0  0  0  0
    0.0949   -0.0370    0.0000 O   0  0  0  0  0  0
    0.0949   -0.9499    0.0000 C   0  0  0  0  0  0
    0.0629   -3.8229    0.0000 C   0  0  0  0  0  0
    1.0809   -1.9360    0.0000 C   0  0  0  0  0  0
    1.0809   -2.8040    0.0000 C   0  0  0  0  0  0
    1.9649   -0.9499    0.0000 C   0  0  0  0  0  0
    2.1559   -3.8799    0.0000 C   0  0  0  0  0  0
    2.9559   -1.9410    0.0000 C   0  0  0  0  0  0
    2.9559   -3.0799    0.0000 C   0  0  0  0  0  0
    5.6849    1.5929    0.0000 C   0  0  0  0  0  0
    5.6849    0.8999    0.0000 C   0  0  0  0  0  0
    6.6250    2.7400    0.0000 C   0  0  0  0  0  0
    6.7950   -0.2099    0.0000 O   0  0  0  0  0  0
    7.5650    1.7999    0.0000 C   0  0  0  0  0  0
    7.5650    0.8999    0.0000 C   0  0  0  0  0  0
    8.5950   -0.1299    0.0000 O   0  0  0  0  0  0
   -7.5650   -0.0370    0.0000 C   0  0  0  0  0  0
   -6.3150   -0.0370    0.0000 C   0  0  0  0  0  0
   -5.8919   -0.8610    0.0000 C   0  0  0  0  0  0
   -3.5850   -0.0370    0.0000 C   0  0  0  0  0  0
   -2.9100    1.1321    0.0000 O   0  0  0  0  0  0
    1.9649    0.8999    0.0000 C   0  0  0  0  0  0
    3.8450    0.8999    0.0000 C   0  0  0  0  0  0
    3.6309   -0.7710    0.0000 C   0  0  0  0  0  0
    6.6250    3.5619    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  21
M  SBL   1  1  29
M  SMT   1 H3C
M  SBV   1  29    1.2500    0.0000
M  SAL   2  1  22
M  SBL   2  2   2  29
M  SMT   2 CH2
M  SBV   2   2    1.8499    0.0000
M  SBV   2  29   -1.2500    0.0000
M  SAL   3  1  23
M  SBL   3  1   3
M  SMT   3 H3C
M  SBV   3   3    1.4269    0.8240
M  SAL   4  2  24  25
M  SBL   4  2   4   9
M  SMT   4 CO
M  SBV   4   4   -0.8799    0.0000
M  SBV   4   9    3.6799    0.0000
M  SAL   5  1  26
M  SBL   5  2  16  31
M  SMT   5 CH2
M  SBV   5  16    0.0000   -1.8499
M  SBV   5  31    1.8799    0.0000
M  SAL   6  1  27
M  SBL   6  2  23  31
M  SMT   6 CH2
M  SBV   6  23    1.8399    0.0000
M  SBV   6  31   -1.8799    0.0000
M  SAL   7  1  28
M  SBL   7  1  19
M  SMT   7 Me
M  SBV   7  19   -0.6750   -1.1699
M  SAL   8  1  29
M  SBL   8  1  25
M  SMT   8 OH
M  SBV   8  25    0.0000   -0.8219
M  END
>  <NSC>
281245

>  <STRCTYPE>
K

>  <STRC>

$$$$$
282752
  Kekule  10110113582D

 24 26  0  0  0  0             22 V2000
   -7.2199    0.8385    0.0000 C   0  0  0  0  0  0
   -7.2199   -0.0074    0.0000 C   0  0  0  0  0  0
   -5.2500    2.8385    0.0000 C   0  0  0  0  0  0
   -5.1500   -1.9714    0.0000 C   0  0  0  0  0  0
   -3.2799    0.8385    0.0000 C   0  0  0  0  0  0
   -3.3699    0.0285    0.0000 C   0  0  0  0  0  0
   -1.5000    2.8385    0.0000 C   0  0  0  0  0  0
   -1.5299   -1.8514    0.0000 C   0  0  0  0  0  0
    0.3499    0.0285    0.0000 C   0  0  0  0  0  0
    0.3499    0.9685    0.0000 C   0  0  0  0  0  0
    2.3499   -1.9714    0.0000 C   0  0  0  0  0  0
    2.1900    2.8385    0.0000 C   0  0  0  0  0  0
    2.1900    0.0285    0.0000 O   0  0  0  0  0  0
    4.0599   -0.0314    0.0000 C   0  0  0  0  0  0
    4.0599    0.8395    0.0000 C   0  0  0  0  0  0
    6.0000    2.8385    0.0000 O   0  0  0  0  0  0
    7.7799    0.8085    0.0000 C   0  0  0  0  0  0
    7.7799   -0.0314    0.0000 C   0  0  0  0  0  0
    8.7500    1.7785    0.0000 O   0  0  0  0  0  0
   -8.1020    1.9704    0.0000 C   0  0  0  0  0  0
   -2.4670   -3.0385    0.0000 C   0  0  0  0  0  0
   -0.5920   -0.2235    0.0000 C   0  0  0  0  0  0
   -0.5299   -2.8514    0.0000 O   0  0  0  0  0  0
    8.7799   -1.0314    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  20
M  SBL   1  1   3
M  SMT   1 Me
M  SBV   1   3    0.8819   -1.1319
M  SAL   2  1  21
M  SBL   2  1  11
M  SMT   2 Me
M  SBV   2  11    0.9370    1.1870
M  SAL   3  1  22
M  SBL   3  1  16
M  SMT   3 Me
M  SBV   3  16    0.9420    1.1920
M  SAL   4  1  23
M  SBL   4  1  12
M  SMT   4 OH
M  SBV   4  12   -1.0000    1.0000
M  SAL   5  1  24
M  SBL   5  1  26
M  SMT   5 CH2
M  SBV   5  26   -1.0000    1.0000
M  END
>  <NSC>
282752

>  <STRCTYPE>
K

>  <STRC>

$$$$$
282880
  Kekule  10110113582D

 29 28  0  0  0  0             26 V2000
    4.3399   -3.2830    0.0000 O   0  0  0  0  0  0
    5.2499   -3.2830    0.0000 P   0  0  0  0  0  0
    5.2499   -2.4430    0.0000 O   0  0  0  0  0  0
    5.2499   -4.3230    0.0000 O   0  5  0  0  0  0
    6.0899   -3.2830    0.0000 O   0  0  0  0  0  0
    8.5299   -3.2830    0.0000 N   0  3  0  0  0  0
    2.0299   -3.2830    0.0000 C   0  0  0  0  0  0
    1.5099   -2.3823    0.0000 C   0  0  0  0  0  0
    0.4699   -2.3823    0.0000 C   0  0  0  0  0  0
   -0.0500   -1.4816    0.0000 C   0  0  0  0  0  0
   -1.0900   -1.4816    0.0000 C   0  0  0  0  0  0
   -1.6100   -0.5810    0.0000 C   0  0  0  0  0  0
   -2.6500   -0.5810    0.0000 C   0  0  0  0  0  0
   -3.1700    0.3196    0.0000 C   0  0  0  0  0  0
   -4.2100    0.3196    0.0000 C   0  0  0  0  0  0
   -4.7300    1.2203    0.0000 C   0  0  0  0  0  0
   -5.7699    1.2203    0.0000 C   0  0  0  0  0  0
   -6.2899    2.1210    0.0000 C   0  0  0  0  0  0
   -7.3299    2.1209    0.0000 C   0  0  0  0  0  0
   -7.8499    3.0216    0.0000 C   0  0  0  0  0  0
   -8.8899    3.0216    0.0000 C   0  0  0  0  0  0
   -9.4099    3.9223    0.0000 C   0  0  0  0  0  0
  -10.4499    3.9223    0.0000 C   0  0  0  0  0  0
  -10.9699    4.8230    0.0000 C   0  0  0  0  0  0
    6.8799   -3.2830    0.0000 C   0  0  0  0  0  0
    7.3999   -2.3823    0.0000 C   0  0  0  0  0  0
    8.5299   -1.5020    0.0000 C   0  0  0  0  0  0
    8.5299   -4.3230    0.0000 C   0  0  0  0  0  0
   10.4699   -3.2830    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1   4  -1
M  CHG  1   6   1
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1 15   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21
M  SAL   1  3  22  23  24
M  SBL   1  1   2
M  SMT   1 H3C(CH2)17
M  SBV   1   2    2.3099    0.0000
M  SAL   2  2  25  26
M  SBL   2  2   6   7
M  SMT   2 (CH2)2
M  SBV   2   6   -0.7899    0.0000
M  SBV   2   7    1.1300   -0.9006
M  SAL   3  1  27
M  SBL   3  1   8
M  SMT   3 Me
M  SBV   3   8    0.0000   -1.7809
M  SAL   4  1  28
M  SBL   4  1   9
M  SMT   4 Me
M  SBV   4   9    0.0000    1.0399
M  SAL   5  1  29
M  SBL   5  1  10
M  SMT   5 Me
M  SBV   5  10   -1.9399    0.0000
M  END
>  <NSC>
282880

>  <STRCTYPE>
K

>  <STRC>

$$$$$
283162
  Kekule  10110113582D

 18 18  0  0  0  0             45 V2000
   -0.9170   -0.1190    0.0000 N   0  0  0  0  0  0
    0.2049    1.8239    0.0000 N   0  0  0  0  0  0
    1.3270   -0.1190    0.0000 N   0  0  0  0  0  0
   -0.9170    1.1769    0.0000 C   0  0  0  0  0  0
    1.3270    1.1769    0.0000 C   0  0  0  0  0  0
    0.2049   -0.7670    0.0000 C   0  0  0  0  0  0
   -5.0929    2.1959    0.0000 O   0  0  0  0  0  0
   -4.2430    2.1959    0.0000 C   0  0  0  0  0  0
   -2.6830    2.1959    0.0000 N   0  0  0  0  0  0
   -3.8000    1.5507    0.0000 C   0  0  0  0  0  0
    0.2049   -1.8760    0.0000 N   0  0  0  0  0  0
    1.3221   -2.5209    0.0000 C   0  0  0  0  0  0
    1.8249   -1.8760    0.0000 C   0  0  0  0  0  0
    2.4409    1.8199    0.0000 N   0  0  0  0  0  0
    3.5580    1.1748    0.0000 C   0  0  0  0  0  0
    3.3850   -1.8760    0.0000 O   0  0  0  0  0  0
    4.0370    1.8199    0.0000 C   0  0  0  0  0  0
    5.5770    1.8199    0.0000 O   0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1   7
M  SBL   1  1  10
M  SMT   1 HO
M  SBV   1  10    0.8499    0.0000
M  SAL   2  1   8
M  SBL   2  2  10  11
M  SMT   2 CH2
M  SBV   2  10   -0.8499    0.0000
M  SBV   2  11    1.5599    0.0000
M  SAL   3  2   9  10
M  SBL   3  2   7  11
M  SMT   3 NMe
M  SBV   3   7    1.7660   -1.0189
M  SBV   3  11   -1.5599    0.0000
M  SAL   4  2  11  12
M  SBL   4  2   9  14
M  SMT   4 NMe
M  SBV   4   9    0.0000    1.1089
M  SBV   4  14    1.6200    0.0000
M  SAL   5  1  13
M  SBL   5  2  14  15
M  SMT   5 CH2
M  SBV   5  14   -1.6200    0.0000
M  SBV   5  15    1.5600    0.0000
M  SAL   6  2  14  15
M  SBL   6  2   8  17
M  SMT   6 NMe
M  SBV   6   8   -1.1139   -0.6429
M  SBV   6  17    1.5960    0.0000
M  SAL   7  1  16
M  SBL   7  1  15
M  SMT   7 OH
M  SBV   7  15   -1.5600    0.0000
M  SAL   8  1  17
M  SBL   8  2  17  18
M  SMT   8 CH2
M  SBV   8  17   -1.5960    0.0000
M  SBV   8  18    1.5399    0.0000
M  SAL   9  1  18
M  SBL   9  1  18
M  SMT   9 OH
M  SBV   9  18   -1.5399    0.0000
M  END
>  <NSC>
283162

>  <STRCTYPE>
K

>  <STRC>

$$$$$
284356
  Kekule  10110113582D

 20 24  0  0  0  0             12 V2000
   -4.1644   -1.7560    0.0000 O   0  0  0  0  0  0
   -2.4234    1.7160    0.0000 O   0  0  0  0  0  0
    2.4865    1.7160    0.0000 O   0  0  0  0  0  0
    4.1735   -1.7329    0.0000 O   0  0  0  0  0  0
   -2.4234    0.6860    0.0000 C   0  0  0  0  0  0
   -1.4734    0.1360    0.0000 C   0  0  0  0  0  0
   -0.5194    0.6870    0.0000 C   0  0  0  0  0  0
   -0.1534   -0.1339    0.0000 C   0  0  0  0  0  0
    0.4345    0.1360    0.0000 C   0  0  0  0  0  0
   -1.4734   -0.9660    0.0000 C   0  0  0  0  0  0
    0.4345   -0.9660    0.0000 C   0  0  0  0  0  0
    1.5365    0.1360    0.0000 C   0  0  0  0  0  0
    2.4865    0.6860    0.0000 C   0  0  0  0  0  0
    1.5365   -0.9660    0.0000 C   0  0  0  0  0  0
   -0.9434   -0.6039    0.0000 C   0  0  0  0  0  0
   -0.5194   -1.5170    0.0000 C   0  0  0  0  0  0
   -3.3734   -0.9660    0.0000 C   0  0  0  0  0  0
    3.4065   -0.9660    0.0000 C   0  0  0  0  0  0
   -3.3734    0.1120    0.0000 N   0  0  0  0  0  0
    3.4065    0.1660    0.0000 N   0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  2  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  2   6  23
M  SMT   1 HN
M  SBV   1   6    0.9499    0.5739
M  SBV   1  23    0.0000   -1.0780
M  SAL   2  1  20
M  SBL   2  2  20  24
M  SMT   2 NH
M  SBV   2  20   -0.9199    0.5199
M  SBV   2  24    0.0000   -1.1320
M  END
>  <NSC>
284356

>  <STRCTYPE>
K

>  <STRC>

$$$$$
284751
  Kekule  10110113582D

 23 26  0  0  0  0             19 V2000
   -2.1974   -2.4500    0.0000 O   0  0  0  0  0  0
   -2.1974   -3.5000    0.0000 P   0  0  0  0  0  0
   -2.1974   -4.3699    0.0000 O   0  0  0  0  0  0
   -0.6175    2.6699    0.0000 N   0  0  0  0  0  0
   -0.6175    2.0299    0.0000 C   0  0  0  0  0  0
    0.4415    1.1200    0.0000 N   0  0  0  0  0  0
    0.3924   -2.0199    0.0000 C   0  0  0  0  0  0
    0.2524    3.6699    0.0000 C   0  0  0  0  0  0
    0.9504   -1.0540    0.0000 O   0  0  0  0  0  0
    0.9724    2.7200    0.0000 C   0  0  0  0  0  0
    0.9724    2.0399    0.0000 C   0  0  0  0  0  0
    0.9724   -2.7100    0.0000 C   0  0  0  0  0  0
    0.9724   -3.5000    0.0000 O   0  0  0  0  0  0
    1.7624   -2.7100    0.0000 C   0  0  0  0  0  0
    1.7624    2.0399    0.0000 N   0  0  0  0  0  0
    1.7624   -1.9399    0.0000 C   0  0  0  0  0  0
    1.5995    3.8049    0.0000 N   0  0  0  0  0  0
    2.3565    3.0689    0.0000 C   0  0  0  0  0  0
    3.2874    3.0689    0.0000 Cl  0  0  0  0  0  0
   -3.0674   -3.5000    0.0000 O   0  0  0  0  0  0
    0.3924   -0.0140    0.0000 C   0  0  0  0  0  0
    0.2524    4.3350    0.0000 N   0  0  0  0  0  0
    1.7624   -3.5799    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  20
M  SBL   1  1   5
M  SMT   1 HO
M  SBV   1   5    0.8700    0.0000
M  SAL   2  1  21
M  SBL   2  2   2  12
M  SMT   2 CH2
M  SBV   2   2   -2.5899   -2.4359
M  SBV   2  12    0.0000   -2.0059
M  SAL   3  1  22
M  SBL   3  1  14
M  SMT   3 NH2
M  SBV   3  14    0.0000   -0.6649
M  SAL   4  1  23
M  SBL   4  1  22
M  SMT   4 OH
M  SBV   4  22    0.0000    0.8700
M  END
>  <NSC>
284751

>  <STRCTYPE>
K

>  <STRC>

$$$$$
285166
  Kekule  10110113582D

 11 12  0  0  0  0              1 V2000
   -1.3500    0.9499    0.0000 C   0  0  0  0  0  0
   -1.3500    0.5500    0.0000 C   0  0  0  0  0  0
   -0.9499    1.3500    0.0000 C   0  0  0  0  0  0
   -0.5500    0.9499    0.0000 C   0  0  0  0  0  0
   -0.5500    0.5500    0.0000 C   0  0  0  0  0  0
   -0.9499    0.1499    0.0000 N   0  0  0  0  0  0
   -0.1499    0.1499    0.0000 C   0  0  0  0  0  0
   -0.1499   -0.2500    0.0000 O   0  0  0  0  0  0
    0.2500    0.5500    0.0000 C   0  0  0  0  0  0
    0.2500    0.9499    0.0000 C   0  0  0  0  0  0
   -0.1499    1.3500    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <NSC>
285166

>  <STRCTYPE>
K

>  <STRC>

$$$$$
285223
  Kekule  10110113582D

 40 44  0  0  0  0             26 V2000
   -4.6900    1.8510    0.0000 N   0  0  0  0  0  0
   -4.0799   -1.9200    0.0000 O   0  0  0  0  0  0
   -3.0999   -0.2599    0.0000 N   0  0  0  0  0  0
   -2.5729    1.7640    0.0000 H   0  0  0  0  0  0
    5.1399    1.8510    0.0000 N   0  0  0  0  0  0
    5.7399   -1.9210    0.0000 O   0  0  0  0  0  0
    6.7199   -0.2599    0.0000 N   0  0  0  0  0  0
    7.2500    1.7690    0.0000 H   0  0  0  0  0  0
    7.6499   -0.8089    0.0000 C   0  0  0  0  0  0
   -3.5199    1.8510    0.0000 C   0  0  0  0  0  0
   -3.0999    0.8510    0.0000 C   0  0  0  0  0  0
   -1.2300    0.8510    0.0000 C   0  0  0  0  0  0
   -1.2300   -0.2589    0.0000 C   0  0  0  0  0  0
   -2.1800   -0.8089    0.0000 C   0  0  0  0  0  0
    6.2999    1.8510    0.0000 C   0  0  0  0  0  0
    6.7199    0.8510    0.0000 C   0  0  0  0  0  0
    8.5999    0.8510    0.0000 C   0  0  0  0  0  0
    8.5999   -0.2589    0.0000 C   0  0  0  0  0  0
   -5.0299    0.8510    0.0000 C   0  0  0  0  0  0
   -5.9860    1.4029    0.0000 C   0  0  0  0  0  0
   -6.9409    0.8510    0.0000 C   0  0  0  0  0  0
   -6.9409   -0.2529    0.0000 C   0  0  0  0  0  0
   -5.0299   -0.2529    0.0000 C   0  0  0  0  0  0
   -5.9860   -0.8039    0.0000 C   0  0  0  0  0  0
   -4.0799   -0.8089    0.0000 C   0  0  0  0  0  0
    4.7899    0.8510    0.0000 C   0  0  0  0  0  0
    3.8340    1.4029    0.0000 C   0  0  0  0  0  0
    2.8790    0.8510    0.0000 C   0  0  0  0  0  0
    2.8790   -0.2529    0.0000 C   0  0  0  0  0  0
    4.7899   -0.2529    0.0000 C   0  0  0  0  0  0
    3.8340   -0.8039    0.0000 C   0  0  0  0  0  0
    5.7399   -0.8089    0.0000 C   0  0  0  0  0  0
   -8.0520   -0.8939    0.0000 O   0  0  0  0  0  0
   -9.0131   -0.3387    0.0000 C   0  0  0  0  0  0
   -7.9470    1.4319    0.0000 O   0  0  0  0  0  0
   -2.1800   -1.9189    0.0000 O   0  0  0  0  0  0
    1.7680   -0.8939    0.0000 O   0  0  0  0  0  0
    0.8068   -0.3387    0.0000 C   0  0  0  0  0  0
    1.8799    1.4269    0.0000 O   0  0  0  0  0  0
    7.6499   -1.9189    0.0000 O   0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 19  1  0  0  0  0
  2 25  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
 11  4  1  1  0  0  0
  5 15  2  0  0  0  0
  5 26  1  0  0  0  0
  6 32  2  0  0  0  0
  7 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
 16  8  1  1  0  0  0
  9 18  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 39  1  0  0  0  0
 29 31  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 37 38  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  33  34
M  SBL   1  1  31
M  SMT   1 MeO
M  SBV   1  31    1.1109    0.6410
M  SAL   2  1  35
M  SBL   2  1  29
M  SMT   2 HO
M  SBV   2  29    1.0059   -0.5809
M  SAL   3  1  36
M  SBL   3  1  21
M  SMT   3 OH
M  SBV   3  21    0.0000    1.1100
M  SAL   4  2  37  38
M  SBL   4  1  40
M  SMT   4 MeO
M  SBV   4  40    1.1109    0.6410
M  SAL   5  1  39
M  SBL   5  1  38
M  SMT   5 HO
M  SBV   5  38    0.9990   -0.5759
M  SAL   6  1  40
M  SBL   6  1  16
M  SMT   6 OH
M  SBV   6  16    0.0000    1.1100
M  END
>  <NSC>
285223

>  <STRCTYPE>
K

>  <STRC>

$$$$$
286193
  Kekule  10110113582D

 17 18  0  0  0  0             28 V2000
    0.7849    2.6205    0.0000 N   0  0  0  0  0  0
    0.9970   -1.2444    0.0000 O   0  0  0  0  0  0
    2.2349    3.6745    0.0000 S   0  0  0  0  0  0
    1.3389    4.3255    0.0000 C   0  0  0  0  0  0
    0.4430    3.6745    0.0000 C   0  0  0  0  0  0
    1.8929    2.6205    0.0000 C   0  0  0  0  0  0
    1.8929   -1.8964    0.0000 C   0  0  0  0  0  0
    1.5510   -2.9494    0.0000 C   0  0  0  0  0  0
    0.4430   -2.9494    0.0000 C   0  0  0  0  0  0
    0.0999   -1.8964    0.0000 C   0  0  0  0  0  0
   -1.7380    4.0305    0.0000 N   0  0  0  0  0  0
   -0.8879    4.0305    0.0000 C   0  0  0  0  0  0
   -1.6725    3.2452    0.0000 O   0  0  0  0  0  0
   -0.5399    0.0345    0.0000 O   0  0  0  0  0  0
    0.4430   -4.0794    0.0000 O   0  0  0  0  0  0
    0.0999    0.0345    0.0000 C   0  0  0  0  0  0
    1.5510   -4.0804    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  11
M  SBL   1  1  16
M  SMT   1 H2N
M  SBV   1  16    0.8500    0.0000
M  SAL   2  2  12  13
M  SBL   2  2   8  16
M  SMT   2 CO
M  SBV   2   8    1.3310   -0.3560
M  SBV   2  16   -0.8500    0.0000
M  SAL   3  1  14
M  SBL   3  1  18
M  SMT   3 HO
M  SBV   3  18    0.6399    0.0000
M  SAL   4  1  15
M  SBL   4  1  14
M  SMT   4 HO
M  SBV   4  14    0.0000    1.1299
M  SAL   5  1  16
M  SBL   5  2  15  18
M  SMT   5 CH2
M  SBV   5  15    0.0000   -1.9309
M  SBV   5  18   -0.6399    0.0000
M  SAL   6  1  17
M  SBL   6  1  12
M  SMT   6 OH
M  SBV   6  12    0.0000    1.1310
M  END
>  <NSC>
286193

>  <STRCTYPE>
K

>  <STRC>

$$$$$
288010
  Kekule  10110113582D

 33 35  0  0  0  0             31 V2000
   -6.3199   -3.6064    0.0000 O   0  0  0  0  0  0
   -5.7699   -2.0714    0.0000 C   0  0  0  0  0  0
   -5.7699   -2.6535    0.0000 C   0  0  0  0  0  0
   -4.9499   -1.0635    0.0000 C   0  0  0  0  0  0
   -4.8399   -3.5734    0.0000 C   0  0  0  0  0  0
   -4.2399   -2.0134    0.0000 C   0  0  0  0  0  0
   -4.2399   -2.6764    0.0000 C   0  0  0  0  0  0
   -4.2399    1.8864    0.0000 C   0  0  0  0  0  0
   -4.2399    1.2514    0.0000 C   0  0  0  0  0  0
   -3.4399   -0.3335    0.0000 N   0  0  0  0  0  0
   -3.4399   -1.0655    0.0000 C   0  0  0  0  0  0
   -3.4399    0.3564    0.0000 C   0  0  0  0  0  0
   -3.2599   -3.5934    0.0000 C   0  0  0  0  0  0
   -3.3899    2.8864    0.0000 C   0  0  0  0  0  0
   -3.3899    3.5484    0.0000 Cl  0  0  0  0  0  0
   -2.6799    1.1764    0.0000 C   0  0  0  0  0  0
   -2.6499   -1.9934    0.0000 C   0  0  0  0  0  0
   -2.6799    2.0174    0.0000 C   0  0  0  0  0  0
   -2.6499   -2.7545    0.0000 C   0  0  0  0  0  0
   -1.8600   -1.1234    0.0000 C   0  0  0  0  0  0
   -1.8600   -0.3335    0.0000 N   0  0  0  0  0  0
   -1.0699   -1.1234    0.0000 C   0  0  0  0  0  0
   -1.0699   -0.4035    0.0000 O   0  0  0  0  0  0
    4.1900   -1.1234    0.0000 N   0  0  0  0  0  0
   -7.3199   -3.6055    0.0000 C   0  0  0  0  0  0
   -0.2199   -1.1234    0.0000 N   0  0  0  0  0  0
    0.9699   -1.1234    0.0000 C   0  0  0  0  0  0
    2.5499   -1.1234    0.0000 C   0  0  0  0  0  0
    4.7630   -0.1314    0.0000 C   0  0  0  0  0  0
    5.8830   -0.1317    0.0000 C   0  0  0  0  0  0
    4.9800   -1.9135    0.0000 C   0  0  0  0  0  0
    6.0618   -1.6236    0.0000 C   0  0  0  0  0  0
    7.6999    0.0064    0.0000 Cl  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  25
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    1.0000   -0.0009
M  SAL   2  1  26
M  SBL   2  2  28  32
M  SMT   2 NH
M  SBV   2  28   -0.8499    0.0000
M  SBV   2  32    1.1899    0.0000
M  SAL   3  1  27
M  SBL   3  2  32  33
M  SMT   3 CH2
M  SBV   3  32   -1.1899    0.0000
M  SBV   3  33    1.5799    0.0000
M  SAL   4  1  28
M  SBL   4  2  29  33
M  SMT   4 CH2
M  SBV   4  29    1.6399    0.0000
M  SBV   4  33   -1.5799    0.0000
M  SAL   5  2  29  30
M  SBL   5  1  30
M  SMT   5 Et
M  SBV   5  30   -0.5730   -0.9920
M  SAL   6  2  31  32
M  SBL   6  1  31
M  SMT   6 Et
M  SBV   6  31   -0.7899    0.7899
M  SAL   7  1  33
M  SMT   7 HCl
M  END
>  <NSC>
288010

>  <STRCTYPE>
K

>  <STRC>

$$$$$
292147
  Kekule  10110113582D

 19 22  0  0  0  0              6 V2000
   -3.1464    0.3005    0.0000 C   0  0  0  0  0  0
   -3.1464   -0.3344    0.0000 C   0  0  0  0  0  0
   -2.5014    1.4185    0.0000 C   0  0  0  0  0  0
   -2.1764   -1.2294    0.0000 C   0  0  0  0  0  0
   -1.5664    0.3805    0.0000 C   0  0  0  0  0  0
   -1.5664   -0.3594    0.0000 C   0  0  0  0  0  0
   -0.6664   -0.3594    0.0000 N   0  0  0  0  0  0
   -0.9474    1.4525    0.0000 C   0  0  0  0  0  0
   -0.9474    2.1355    0.0000 O   0  0  0  0  0  0
    0.0735   -1.0994    0.0000 C   0  0  0  0  0  0
   -0.1164    0.5935    0.0000 C   0  0  0  0  0  0
    0.9445   -1.0994    0.0000 C   0  0  0  0  0  0
    0.8995    0.5935    0.0000 N   0  0  0  0  0  0
    1.6535   -0.2794    0.0000 C   0  0  0  0  0  0
    1.6835   -1.9394    0.0000 C   0  0  0  0  0  0
    2.5234   -1.9394    0.0000 C   0  0  0  0  0  0
    2.4745   -0.2794    0.0000 C   0  0  0  0  0  0
    3.0764   -0.9814    0.0000 C   0  0  0  0  0  0
   -0.8274   -2.0005    0.0000 O   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SBL   1  1  14
M  SMT   1 HO
M  SBV   1  14    0.9010    0.9010
M  END
>  <NSC>
292147

>  <STRCTYPE>
K

>  <STRC>

$$$$$
292684
  Kekule  10110113582D

 18 18  0  0  0  0             17 V2000
   -5.4604   -0.0874    0.0000 C   0  0  0  0  0  0
   -4.9114    0.8634    0.0000 C   0  0  0  0  0  0
   -4.7754   -0.7724    0.0000 C   0  0  0  0  0  0
   -3.7164   -0.7724    0.0000 C   0  0  0  0  0  0
   -4.0514    0.8634    0.0000 C   0  0  0  0  0  0
   -3.2404    0.0524    0.0000 C   0  0  0  0  0  0
   -1.5194    0.0524    0.0000 C   0  0  0  0  0  0
   -1.5194    0.7624    0.0000 O   0  0  0  0  0  0
   -0.7194    0.0524    0.0000 N   0  0  0  0  0  0
   -0.7194   -0.7674    0.0000 N   0  0  0  0  0  0
    0.0905   -0.7674    0.0000 O   0  0  0  0  0  0
    2.3605    0.0524    0.0000 S   0  0  0  0  0  0
    5.8004    0.0524    0.0000 Cl  0  0  0  0  0  0
   -2.4194    0.0524    0.0000 N   0  0  0  0  0  0
   -0.1394    0.0524    0.0000 C   0  0  0  0  0  0
    0.3904    0.9704    0.0000 C   0  0  0  0  0  0
    3.0204    0.0524    0.0000 C   0  0  0  0  0  0
    3.5504    0.9704    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  14
M  SBL   1  2   7  10
M  SMT   1 NH
M  SBV   1   7   -0.8210    0.0000
M  SBV   1  10    0.9000    0.0000
M  SAL   2  2  15  16
M  SBL   2  2  12  14
M  SMT   2 (CH2)2
M  SBV   2  12   -0.5799    0.0000
M  SBV   2  14    1.9700   -0.9179
M  SAL   3  2  17  18
M  SBL   3  2  15  16
M  SMT   3 (CH2)2
M  SBV   3  15   -0.6599    0.0000
M  SBV   3  16    2.2500   -0.9179
M  END
>  <NSC>
292684

>  <STRCTYPE>
K

>  <STRC>

$$$$$
293015
  Kekule  10110113582D

 29 30  0  0  0  0             26 V2000
   -5.6199   -1.2425    0.0000 N   0  0  0  0  0  0
   -0.8399   -1.2425    0.0000 O   0  0  0  0  0  0
   -0.0799   -1.2425    0.0000 C   0  0  0  0  0  0
    0.0299    0.3474    0.0000 C   0  0  0  0  0  0
    0.0299    0.9874    0.0000 C   0  0  0  0  0  0
   -0.0799   -2.1125    0.0000 O   0  0  0  0  0  0
    0.7899    1.9774    0.0000 C   0  0  0  0  0  0
    0.7199   -0.5225    0.0000 C   0  0  0  0  0  0
    1.3320    0.5374    0.0000 C   0  0  0  0  0  0
    1.3320    1.0794    0.0000 C   0  0  0  0  0  0
    2.5740   -0.6135    0.0000 O   0  0  0  0  0  0
    2.0040    2.2434    0.0000 C   0  0  0  0  0  0
    2.0040    2.9254    0.0000 O   0  0  0  0  0  0
    3.1399    0.3674    0.0000 C   0  0  0  0  0  0
    3.1399    1.1094    0.0000 C   0  0  0  0  0  0
   -6.4899   -1.2425    0.0000 C   0  0  0  0  0  0
   -7.0549   -0.2638    0.0000 C   0  0  0  0  0  0
   -5.6199   -2.1125    0.0000 C   0  0  0  0  0  0
   -4.6413   -2.6774    0.0000 C   0  0  0  0  0  0
   -4.4899   -1.2425    0.0000 C   0  0  0  0  0  0
   -3.9250   -0.2638    0.0000 C   0  0  0  0  0  0
    0.7199   -1.2425    0.0000 C   0  0  0  0  0  0
    3.9849   -0.4775    0.0000 C   0  0  0  0  0  0
    5.0764   -0.1850    0.0000 C   0  0  0  0  0  0
    5.8755   -0.9840    0.0000 C   0  0  0  0  0  0
    5.5830   -2.0755    0.0000 C   0  0  0  0  0  0
    4.4915   -2.3680    0.0000 C   0  0  0  0  0  0
    3.6925   -1.5689    0.0000 C   0  0  0  0  0  0
    6.7100    0.2674    0.0000 Cl  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  16  17
M  SBL   1  1   1
M  SMT   1 Et
M  SBV   1   1    0.8700    0.0000
M  SAL   2  2  18  19
M  SBL   2  1   2
M  SMT   2 Et
M  SBV   2   2    0.0000    0.8700
M  SAL   3  2  20  21
M  SBL   3  2   3   5
M  SMT   3 (CH2)2
M  SBV   3   3   -1.1299    0.0000
M  SBV   3   5    3.0850   -0.9786
M  SAL   4  1  22
M  SBL   4  2   7  13
M  SMT   4 CH2
M  SBV   4   7   -0.7999    0.0000
M  SBV   4  13    0.0000    0.7199
M  SAL   5  6  23  24  25  26  27  28
M  SBL   5  1  21
M  SMT   5 Ph
M  SBV   5  21   -0.8449    0.8449
M  SAL   6  1  29
M  SMT   6 HCl
M  END
>  <NSC>
293015

>  <STRCTYPE>
K

>  <STRC>

$$$$$
293927
  Kekule  10110113582D

 23 26  0  0  0  0              6 V2000
   -4.2579    0.0729    0.0000 C   0  0  0  0  0  0
   -4.2579   -0.5650    0.0000 C   0  0  0  0  0  0
   -3.3879    1.0729    0.0000 C   0  0  0  0  0  0
   -3.2169   -1.4720    0.0000 C   0  0  0  0  0  0
   -2.6779    0.1229    0.0000 C   0  0  0  0  0  0
   -2.6779   -0.5390    0.0000 C   0  0  0  0  0  0
   -2.0479    1.8969    0.0000 O   0  0  0  0  0  0
   -2.0479    1.2139    0.0000 C   0  0  0  0  0  0
   -1.6589   -1.4810    0.0000 O   0  0  0  0  0  0
   -1.0979    0.1229    0.0000 C   0  0  0  0  0  0
   -1.0979   -0.5100    0.0000 C   0  0  0  0  0  0
   -0.1819    1.0389    0.0000 C   0  0  0  0  0  0
   -0.1819    1.8219    0.0000 S   0  0  0  0  0  0
   -0.2279   -1.3800    0.0000 O   0  0  0  0  0  0
    0.6720    0.1229    0.0000 C   0  0  0  0  0  0
    1.3620    1.8219    0.0000 S   0  0  0  0  0  0
    1.3620    1.0529    0.0000 C   0  0  0  0  0  0
    2.1970    0.2179    0.0000 C   0  0  0  0  0  0
    3.3464    0.5259    0.0000 C   0  0  0  0  0  0
    4.1879   -0.3155    0.0000 C   0  0  0  0  0  0
    3.8799   -1.4649    0.0000 C   0  0  0  0  0  0
    2.7305   -1.7729    0.0000 C   0  0  0  0  0  0
    1.8890   -0.9314    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  6  18  19  20  21  22  23
M  SBL   1  1  20
M  SMT   1 Ph
M  SBV   1  20   -0.8349    0.8349
M  END
>  <NSC>
293927

>  <STRCTYPE>
K

>  <STRC>

$$$$$
294577
  Kekule  10110113582D

 24 26  0  0  0  0             26 V2000
   -4.9774   -0.7984    0.0000 C   0  0  0  0  0  0
   -4.9774   -1.4634    0.0000 C   0  0  0  0  0  0
   -3.3174    0.9415    0.0000 C   0  0  0  0  0  0
   -3.3474   -3.0084    0.0000 C   0  0  0  0  0  0
   -1.8174   -0.7484    0.0000 C   0  0  0  0  0  0
   -1.8174   -1.4314    0.0000 C   0  0  0  0  0  0
   -0.9824    2.3865    0.0000 O   0  0  0  0  0  0
   -0.2274    1.6315    0.0000 C   0  0  0  0  0  0
   -0.0674   -3.1184    0.0000 C   0  0  0  0  0  0
   -0.2274    0.9365    0.0000 C   0  0  0  0  0  0
    1.3525   -0.7484    0.0000 C   0  0  0  0  0  0
    1.3525   -1.4314    0.0000 C   0  0  0  0  0  0
    1.4325    3.3215    0.0000 C   0  0  0  0  0  0
    2.9425    1.7115    0.0000 C   0  0  0  0  0  0
    2.9425    0.9375    0.0000 C   0  0  0  0  0  0
    3.7825    0.0974    0.0000 O   0  0  0  0  0  0
   -4.1104   -4.0414    0.0000 C   0  0  0  0  0  0
   -2.4974   -3.8584    0.0000 C   0  0  0  0  0  0
   -1.8174    0.8425    0.0000 C   0  0  0  0  0  0
    1.4325    4.0065    0.0000 O   0  0  0  0  0  0
    2.1925   -2.2714    0.0000 O   0  0  0  0  0  0
    3.7825    1.7115    0.0000 C   0  0  0  0  0  0
    4.9074    3.6600    0.0000 C   0  0  0  0  0  0
    4.9074   -0.2370    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  17
M  SBL   1  1   6
M  SMT   1 Me
M  SBV   1   6    0.7630    1.0329
M  SAL   2  1  18
M  SBL   2  1   7
M  SMT   2 Me
M  SBV   2   7   -0.8499    0.8499
M  SAL   3  1  19
M  SBL   3  1  10
M  SMT   3 Me
M  SBV   3  10    0.0000   -1.5910
M  SAL   4  1  20
M  SBL   4  1  21
M  SMT   4 OH
M  SBV   4  21    0.0000   -0.6850
M  SAL   5  1  21
M  SBL   5  1  19
M  SMT   5 OH
M  SBV   5  19   -0.8399    0.8399
M  SAL   6  3  22  23  24
M  SBL   6  1  23
M  SMT   6 Pr~i
M  SBV   6  23   -0.8399    0.0000
M  END
>  <NSC>
294577

>  <STRCTYPE>
K

>  <STRC>

$$$$$
295156
  Kekule  10110113582D

  9  9  0  0  0  0             10 V2000
   -0.4699   -0.2780    0.0000 C   0  0  0  0  0  0
   -0.4699   -0.7849    0.0000 C   0  0  0  0  0  0
    0.3050   -1.5599    0.0000 C   0  0  0  0  0  0
    0.1749    0.8399    0.0000 C   0  0  0  0  0  0
    0.1749    1.5219    0.0000 O   0  0  0  0  0  0
    0.7710   -0.7530    0.0000 C   0  0  0  0  0  0
    0.7710    0.2439    0.0000 C   0  0  0  0  0  0
   -0.7450   -1.5599    0.0000 O   0  0  0  0  0  0
    0.9649   -1.5599    0.0000 C   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   8
M  SBL   1  1   5
M  SMT   1 HO
M  SBV   1   5    1.0499    0.0000
M  SAL   2  1   9
M  SBL   2  1   6
M  SMT   2 Me
M  SBV   2   6   -0.6599    0.0000
M  END
>  <NSC>
295156

>  <STRCTYPE>
K

>  <STRC>

$$$$$
296961
  Kekule  10110113582D

 12 11  0  0  0  0             29 V2000
    3.3149    0.0599    0.0000 S   0  0  0  0  0  0
    4.0850    0.0599    0.0000 P   0  0  0  0  0  0
    4.0850    0.7699    0.0000 O   0  0  0  0  0  0
   -4.4449    0.0599    0.0000 N   0  0  0  0  0  0
   -3.4949    0.0599    0.0000 C   0  0  0  0  0  0
   -3.0750    0.7874    0.0000 C   0  0  0  0  0  0
   -2.2350    0.7874    0.0000 C   0  0  0  0  0  0
   -0.6150    0.0599    0.0000 N   0  0  0  0  0  0
    0.4650    0.0599    0.0000 C   0  0  0  0  0  0
    0.8849    0.7874    0.0000 C   0  0  0  0  0  0
    4.0850   -0.8100    0.0000 O   0  0  0  0  0  0
    4.9249    0.0599    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1   4
M  SBL   1  1   6
M  SMT   1 H2N
M  SBV   1   6    0.9499    0.0000
M  SAL   2  3   5   6   7
M  SBL   2  2   6   9
M  SMT   2 (CH2)3
M  SBV   2   6   -0.9499    0.0000
M  SBV   2   9    1.6200   -0.7274
M  SAL   3  1   8
M  SBL   3  2   9  10
M  SMT   3 NH
M  SBV   3   9   -1.6200    0.7274
M  SBV   3  10    1.0799    0.0000
M  SAL   4  2   9  10
M  SBL   4  2  10   2
M  SMT   4 (CH2)2
M  SBV   4  10   -1.0799    0.0000
M  SBV   4   2    2.4300   -0.7274
M  SAL   5  1  11
M  SBL   5  1   4
M  SMT   5 OH
M  SBV   5   4    0.0000    0.8700
M  SAL   6  1  12
M  SBL   6  1   5
M  SMT   6 OH
M  SBV   6   5   -0.8399    0.0000
M  END
>  <NSC>
296961

>  <STRCTYPE>
K

>  <STRC>

$$$$$
299879
  Kekule  10110113582D

 17 18  0  0  0  0             14 V2000
   -1.9179   -1.2954    0.0000 O   0  0  0  0  0  0
   -1.3099    0.4805    0.0000 C   0  0  0  0  0  0
   -1.3099   -0.2414    0.0000 C   0  0  0  0  0  0
   -0.4910   -1.0604    0.0000 C   0  0  0  0  0  0
   -0.7079    1.5235    0.0000 C   0  0  0  0  0  0
    0.3599   -0.2094    0.0000 C   0  0  0  0  0  0
    0.3599    0.4555    0.0000 C   0  0  0  0  0  0
    1.3490   -1.1984    0.0000 O   0  0  0  0  0  0
    0.9549    1.4855    0.0000 C   0  0  0  0  0  0
    1.9199   -0.2094    0.0000 C   0  0  0  0  0  0
    1.9199    0.5205    0.0000 C   0  0  0  0  0  0
    2.7899   -1.0794    0.0000 O   0  0  0  0  0  0
   -2.3929    1.1065    0.0000 N   0  0  0  0  0  0
   -3.4238    0.5120    0.0000 O   0  0  0  0  0  0
   -2.3923    2.2964    0.0000 O   0  0  0  0  0  0
   -2.6930   -2.0705    0.0000 C   0  0  0  0  0  0
    0.9549    2.1475    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  3  13  14  15
M  SBL   1  1   5
M  SMT   1 O2N
M  SBV   1   5    1.0830   -0.6259
M  SAL   2  1  16
M  SBL   2  1   2
M  SMT   2 Me
M  SBV   2   2    0.7749    0.7750
M  SAL   3  1  17
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000   -0.6619
M  END
>  <NSC>
299879

>  <STRCTYPE>
K

>  <STRC>

$$$$$
302358
  Kekule  10110113582D

 24 25  0  0  0  0             11 V2000
   -0.0249    0.7955    0.0000 C   0  0  0  0  0  0
   -0.5450    0.7955    0.0000 C   0  0  0  0  0  0
    0.5049    0.2655    0.0000 C   0  0  0  0  0  0
   -1.0749    0.2655    0.0000 C   0  0  0  0  0  0
   -4.5050    0.2655    0.0000 C   0  0  0  0  0  0
   -5.0349    0.2655    0.0000 C   0  0  0  0  0  0
   -0.0449   -0.2544    0.0000 C   0  0  0  0  0  0
   -0.5249   -0.2544    0.0000 C   0  0  0  0  0  0
   -1.6259   -0.2855    0.0000 C   0  0  0  0  0  0
   -2.6649   -0.2544    0.0000 C   0  0  0  0  0  0
   -5.5650   -0.2544    0.0000 C   0  0  0  0  0  0
   -1.6259   -0.7854    0.0000 C   0  0  0  0  0  0
   -4.5349   -0.7844    0.0000 C   0  0  0  0  0  0
   -5.0050   -0.7844    0.0000 C   0  0  0  0  0  0
   -3.9849   -0.2544    0.0000 N   0  3  0  0  0  0
   -2.1349    0.2655    0.0000 S   0  0  0  0  0  0
   -2.1050   -0.7854    0.0000 S   0  0  0  0  0  0
    1.0349    0.2655    0.0000 O   0  0  0  0  0  0
    3.4049    0.0055    0.0000 O   0  0  0  0  0  0
    4.4149    0.4855    0.0000 O   0  0  0  0  0  0
    4.4149   -0.5744    0.0000 O   0  0  0  0  0  0
    4.4149    0.0055    0.0000 S   0  0  0  0  0  0
    1.5649    0.2655    0.0000 C   0  0  0  0  0  0
    5.5149    0.0055    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 18  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  1  15   1
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  23
M  SBL   1  1  21
M  SMT   1 Me
M  SBV   1  21   -0.5299    0.0000
M  SAL   2  1  24
M  SBL   2  1  25
M  SMT   2 OH
M  SBV   2  25   -1.1000    0.0000
M  END
>  <NSC>
302358

>  <STRCTYPE>
K

>  <STRC>

$$$$$
302979
  Kekule  10110113582D

 27 29  0  0  0  0             26 V2000
   -2.8149   -1.2570    0.0000 O   0  0  0  0  0  0
   -2.3299   -0.2220    0.0000 C   0  0  0  0  0  0
   -2.2799   -0.7220    0.0000 C   0  0  0  0  0  0
   -1.7500    0.3379    0.0000 C   0  0  0  0  0  0
   -1.7500   -1.2420    0.0000 C   0  0  0  0  0  0
   -1.2799   -0.1920    0.0000 C   0  0  0  0  0  0
   -1.2500   -0.7420    0.0000 C   0  0  0  0  0  0
   -0.6999   -0.7220    0.0000 C   0  0  0  0  0  0
   -0.7500    0.3079    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.2420    0.0000 O   0  0  0  0  0  0
   -0.1700    0.8579    0.0000 C   0  0  0  0  0  0
    0.8299   -0.7220    0.0000 C   0  0  0  0  0  0
    1.8899   -0.7220    0.0000 C   0  0  0  0  0  0
    1.9399    0.8579    0.0000 C   0  0  0  0  0  0
    1.8899   -0.2220    0.0000 C   0  0  0  0  0  0
    2.4700    0.3379    0.0000 C   0  0  0  0  0  0
    2.9399   -0.1920    0.0000 C   0  0  0  0  0  0
    2.9700   -0.6920    0.0000 C   0  0  0  0  0  0
    3.5499   -1.2720    0.0000 O   0  0  0  0  0  0
   -3.3249   -1.2570    0.0000 C   0  0  0  0  0  0
   -3.6949   -0.6162    0.0000 O   0  0  0  0  0  0
   -3.6950   -1.8979    0.0000 C   0  0  0  0  0  0
   -2.3099   -1.8020    0.0000 C   0  0  0  0  0  0
   -1.2799    1.8579    0.0000 C   0  0  0  0  0  0
   -1.1949   -1.7970    0.0000 C   0  0  0  0  0  0
    0.8299   -1.3020    0.0000 O   0  0  0  0  0  0
    3.4649    0.3329    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  3  20  21  22
M  SBL   1  1   2
M  SMT   1 Ac
M  SBV   1   2    0.5099    0.0000
M  SAL   2  1  23
M  SBL   2  1   8
M  SMT   2 Me
M  SBV   2   8    0.5600    0.5600
M  SAL   3  1  24
M  SBL   3  1  12
M  SMT   3 Me
M  SBV   3  12    0.0000   -2.0499
M  SAL   4  1  25
M  SBL   4  1   9
M  SMT   4 Me
M  SBV   4   9   -0.5550    0.5550
M  SAL   5  1  26
M  SBL   5  1  19
M  SMT   5 OH
M  SBV   5  19    0.0000    0.5799
M  SAL   6  1  27
M  SBL   6  1  26
M  SMT   6 CH2
M  SBV   6  26   -0.5249   -0.5249
M  END
>  <NSC>
302979

>  <STRCTYPE>
K

>  <STRC>

$$$$$
304910
  Kekule  10110113582D

 24 27  0  0  0  0             20 V2000
    2.0899    1.3249    0.0000 C   0  0  0  0  0  0
    1.5599    1.3249    0.0000 C   0  0  0  0  0  0
   -2.3999    1.3249    0.0000 C   0  0  0  0  0  0
    2.6099    0.7949    0.0000 C   0  0  0  0  0  0
    1.0299    0.7949    0.0000 C   0  0  0  0  0  0
   -0.7899    0.7949    0.0000 C   0  0  0  0  0  0
   -1.9299    0.7949    0.0000 C   0  0  0  0  0  0
   -2.9299    0.7769    0.0000 C   0  0  0  0  0  0
    2.0599    0.2750    0.0000 C   0  0  0  0  0  0
    1.5899    0.2750    0.0000 C   0  0  0  0  0  0
   -1.9299    0.2439    0.0000 C   0  0  0  0  0  0
   -2.9299    0.2750    0.0000 C   0  0  0  0  0  0
   -2.4600   -0.2549    0.0000 C   0  0  0  0  0  0
   -3.5099   -0.2849    0.0000 C   0  0  0  0  0  0
   -2.4600   -0.8349    0.0000 C   0  0  0  0  0  0
   -3.5099   -0.7870    0.0000 C   0  0  0  0  0  0
   -2.9299   -1.3149    0.0000 C   0  0  0  0  0  0
   -1.3500    1.3249    0.0000 S   0  0  0  0  0  0
   -1.3689    0.2439    0.0000 N   0  0  0  0  0  0
    3.0899    0.7949    0.0000 N   0  0  0  0  0  0
   -0.2899    0.7949    0.0000 C   0  0  0  0  0  0
    0.5000    0.7949    0.0000 C   0  0  0  0  0  0
    3.0899    0.2149    0.0000 C   0  0  0  0  0  0
    3.6699    0.7949    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  21
M  SBL   1  2  12  27
M  SMT   1 CH
M  SBV   1  12   -0.5000    0.0000
M  SBV   1  27    0.7899    0.0000
M  SAL   2  1  22
M  SBL   2  2   8  27
M  SMT   2 CH
M  SBV   2   8    0.5299    0.0000
M  SBV   2  27   -0.7899    0.0000
M  SAL   3  1  23
M  SBL   3  1  25
M  SMT   3 Me
M  SBV   3  25    0.0000    0.5799
M  SAL   4  1  24
M  SBL   4  1  26
M  SMT   4 Me
M  SBV   4  26   -0.5799    0.0000
M  END
>  <NSC>
304910

>  <STRCTYPE>
K

>  <STRC>

$$$$$
305222
  Kekule  10110113582D

 36 39  0  0  0  0             45 V2000
   -0.1724    1.5389    0.0000 C   0  0  0  0  0  0
    0.3274    1.0389    0.0000 C   0  0  0  0  0  0
   -0.7235    0.9879    0.0000 C   0  0  0  0  0  0
    1.6775    0.7489    0.0000 C   0  0  0  0  0  0
    0.3274    0.5089    0.0000 C   0  0  0  0  0  0
   -0.7235    0.4599    0.0000 C   0  0  0  0  0  0
    2.4674   -0.0410    0.0000 C   0  0  0  0  0  0
    0.8824   -0.0460    0.0000 C   0  0  0  0  0  0
   -0.2224   -0.0410    0.0000 C   0  0  0  0  0  0
   -1.2484   -0.0650    0.0000 C   0  0  0  0  0  0
    2.4674   -0.5710    0.0000 C   0  0  0  0  0  0
    0.8615   -0.5950    0.0000 C   0  0  0  0  0  0
   -0.2224   -0.5730    0.0000 C   0  0  0  0  0  0
   -0.7344   -0.5530    0.0000 C   0  0  0  0  0  0
    1.9474   -1.0910    0.0000 C   0  0  0  0  0  0
    1.3574   -1.0910    0.0000 C   0  0  0  0  0  0
    0.3305   -1.1270    0.0000 C   0  0  0  0  0  0
   -1.2794   -1.0980    0.0000 O   0  0  0  0  0  0
   -0.7874   -1.1390    0.0000 O   0  0  0  0  0  0
   -2.2984   -0.0650    0.0000 C   0  0  0  0  0  0
   -1.9384    0.5585    0.0000 C   0  0  0  0  0  0
   -1.2184    0.5585    0.0000 C   0  0  0  0  0  0
   -0.8584   -0.0650    0.0000 C   0  0  0  0  0  0
   -1.2184   -0.6885    0.0000 C   0  0  0  0  0  0
   -1.9384   -0.6885    0.0000 C   0  0  0  0  0  0
   -1.7785   -0.0650    0.0000 C   0  0  0  0  0  0
   -1.2484   -0.5530    0.0000 N   0  0  0  0  0  0
   -1.1944    1.4589    0.0000 C   0  0  0  0  0  0
   -0.7874   -1.6990    0.0000 C   0  0  0  0  0  0
   -0.1639   -2.0589    0.0000 O   0  0  0  0  0  0
   -1.4110   -2.0589    0.0000 C   0  0  0  0  0  0
   -0.1724    2.0219    0.0000 C   0  0  0  0  0  0
    0.8265   -1.6220    0.0000 O   0  0  0  0  0  0
    0.8574    1.5689    0.0000 O   0  0  0  0  0  0
    1.3574   -1.6810    0.0000 C   0  0  0  0  0  0
    3.0225   -1.1260    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 32  2  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 35  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  6  20  21  22  23  24  25
M  SBL   1  1  33
M  SMT   1 Ph
M  SBV   1  33    0.5199    0.0000
M  SAL   2  1  26
M  SBL   2  2  17  33
M  SMT   2 CH2
M  SBV   2  17    0.5299    0.0000
M  SBV   2  33   -0.5199    0.0000
M  SAL   3  1  27
M  SBL   3  2  18  26
M  SMT   3 HN
M  SBV   3  18    0.0000    0.4880
M  SBV   3  26    0.5140    0.0000
M  SAL   4  1  28
M  SBL   4  1   7
M  SMT   4 Me
M  SBV   4   7    0.4709   -0.4710
M  SAL   5  3  29  30  31
M  SBL   5  1  30
M  SMT   5 Ac
M  SBV   5  30    0.0000    0.5599
M  SAL   6  1  32
M  SBL   6  1   3
M  SMT   6 CH2
M  SBV   6   3    0.0000   -0.4830
M  SAL   7  1  33
M  SBL   7  1  28
M  SMT   7 HO
M  SBV   7  28    0.5309    0.5310
M  SAL   8  1  34
M  SBL   8  1   5
M  SMT   8 OH
M  SBV   8   5   -0.5299   -0.5299
M  SAL   9  1  35
M  SBL   9  1  29
M  SMT   9 Me
M  SBV   9  29    0.0000    0.5899
M  SAL  10  1  36
M  SBL  10  1  20
M  SMT  10 Me
M  SBV  10  20   -0.5550    0.5550
M  END
>  <NSC>
305222

>  <STRCTYPE>
K

>  <STRC>

$$$$$
305782
  Kekule  10110113582D

 23 25  0  0  0  0             10 V2000
   -1.6560    0.5060    0.0000 C   0  0  0  0  0  0
   -2.1709    0.5060    0.0000 C   0  0  0  0  0  0
    2.0750    0.0199    0.0000 C   0  0  0  0  0  0
    1.0149    0.0199    0.0000 C   0  0  0  0  0  0
   -1.0960   -0.0089    0.0000 C   0  0  0  0  0  0
   -2.7059   -0.0089    0.0000 C   0  0  0  0  0  0
    1.4950   -0.5099    0.0000 C   0  0  0  0  0  0
    0.4350   -0.5099    0.0000 C   0  0  0  0  0  0
   -1.6759   -0.5389    0.0000 C   0  0  0  0  0  0
   -2.1559   -0.5389    0.0000 C   0  0  0  0  0  0
    2.6050   -1.0399    0.0000 C   0  0  0  0  0  0
    1.4950   -1.0420    0.0000 C   0  0  0  0  0  0
    0.4350   -1.0430    0.0000 C   0  0  0  0  0  0
    1.0149   -1.5599    0.0000 C   0  0  0  0  0  0
   -3.2369    1.0709    0.0000 F   0  0  0  0  0  0
   -2.7359    1.0709    0.0000 C   0  0  0  0  0  0
   -2.7359    1.5209    0.0000 F   0  0  0  0  0  0
   -2.1749    1.0709    0.0000 F   0  0  0  0  0  0
   -0.0660   -0.0089    0.0000 S   0  0  0  0  0  0
    2.0750   -1.5599    0.0000 N   0  0  0  0  0  0
    2.6050   -0.5360    0.0000 N   0  0  0  0  0  0
    2.0750    0.4929    0.0000 N   0  0  0  0  0  0
    3.1549   -1.5899    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  2  6  2  0  0  0  0
  3 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 11 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  22
M  SBL   1  1   7
M  SMT   1 NH2
M  SBV   1   7    0.0000   -0.4729
M  SAL   2  1  23
M  SBL   2  1  19
M  SMT   2 NH2
M  SBV   2  19   -0.5500    0.5500
M  END
>  <NSC>
305782

>  <STRCTYPE>
K

>  <STRC>

$$$$$
305819
  Kekule  10110113582D

 32 32  0  0  0  0             28 V2000
   -2.6449    0.6955    0.0000 C   0  0  0  0  0  0
   -3.7259    0.6655    0.0000 C   0  0  0  0  0  0
   -2.1150    0.1655    0.0000 C   0  0  0  0  0  0
   -3.2009    0.1395    0.0000 C   0  0  0  0  0  0
   -4.2609    0.1315    0.0000 C   0  0  0  0  0  0
   -2.1150   -0.3544    0.0000 C   0  0  0  0  0  0
   -3.2009   -0.3584    0.0000 C   0  0  0  0  0  0
   -4.2609   -0.3664    0.0000 C   0  0  0  0  0  0
   -3.7349   -0.8924    0.0000 C   0  0  0  0  0  0
   -4.2149   -1.4254    0.0000 F   0  0  0  0  0  0
   -3.7349   -1.4254    0.0000 C   0  0  0  0  0  0
   -3.7349   -2.0055    0.0000 F   0  0  0  0  0  0
   -3.1549   -1.4254    0.0000 F   0  0  0  0  0  0
   -2.6599   -0.8994    0.0000 N   0  0  0  0  0  0
   -1.5849   -0.4114    0.0000 F   0  0  0  0  0  0
   -1.5849   -0.8844    0.0000 C   0  0  0  0  0  0
   -1.5849   -1.4664    0.0000 F   0  0  0  0  0  0
   -1.0549   -0.8844    0.0000 F   0  0  0  0  0  0
   -2.6449    1.2275    0.0000 C   0  0  0  0  0  0
   -2.6449    1.9675    0.0000 O   0  0  0  0  0  0
   -1.8750    1.2275    0.0000 C   0  0  0  0  0  0
   -1.5000    1.8770    0.0000 C   0  0  0  0  0  0
    0.3149    1.2275    0.0000 N   0  0  0  0  0  0
    1.1050    1.2275    0.0000 C   0  0  0  0  0  0
    1.1049    1.9775    0.0000 C   0  0  0  0  0  0
    1.8549    1.2275    0.0000 C   0  0  0  0  0  0
    1.1049    0.4775    0.0000 C   0  0  0  0  0  0
    3.4249    0.1155    0.0000 P   0  0  0  0  0  0
    3.4250    0.8655    0.0000 O   0  0  0  0  0  0
    2.6749    0.1155    0.0000 O   0  0  0  0  0  0
    3.4249   -0.6344    0.0000 O   0  0  0  0  0  0
    4.1749    0.1154    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  19
M  SBL   1  3   3  21  22
M  SMT   1 HC
M  SBV   1   3    0.0000   -0.5319
M  SBV   1  21    0.0000    0.7400
M  SBV   1  22    0.7699    0.0000
M  SAL   2  1  20
M  SBL   2  1  21
M  SMT   2 OH
M  SBV   2  21    0.0000   -0.7400
M  SAL   3  2  21  22
M  SBL   3  2  22  24
M  SMT   3 (CH2)2
M  SBV   3  22   -0.7699    0.0000
M  SBV   3  24    1.8150   -0.6495
M  SAL   4  1  23
M  SBL   4  2  24  25
M  SMT   4 NH
M  SBV   4  24   -1.8150    0.6495
M  SBV   4  25    0.7899    0.0000
M  SAL   5  4  24  25  26  27
M  SBL   5  1  25
M  SMT   5 Bu~t
M  SBV   5  25   -0.7899    0.0000
M  SAL   6  5  28  29  30  31  32
M  SMT   6 H3PO4
M  END
>  <NSC>
305819

>  <STRCTYPE>
K

>  <STRC>

$$$$$
305884
  Kekule  10110113582D

 28 30  0  0  0  0             18 V2000
   -0.4299   -1.6449    0.0000 N   0  0  0  0  0  0
    0.7860    0.5749    0.0000 N   0  0  0  0  0  0
    0.7860    0.8660    0.0000 H   0  0  0  0  0  0
    1.9939   -0.2049    0.0000 N   0  0  0  0  0  0
   -0.4299    2.6869    0.0000 C   0  0  0  0  0  0
   -1.0669    2.3190    0.0000 C   0  0  0  0  0  0
    0.2060    2.3190    0.0000 C   0  0  0  0  0  0
    0.2060    1.5849    0.0000 C   0  0  0  0  0  0
   -1.0669    1.5849    0.0000 C   0  0  0  0  0  0
   -0.4299    1.2169    0.0000 C   0  0  0  0  0  0
    1.9939    0.5749    0.0000 C   0  0  0  0  0  0
    0.7860   -0.1680    0.0000 C   0  0  0  0  0  0
    0.2060   -0.5429    0.0000 C   0  0  0  0  0  0
    1.4220   -0.5349    0.0000 C   0  0  0  0  0  0
   -0.4299   -0.1749    0.0000 C   0  0  0  0  0  0
   -1.0669   -0.5429    0.0000 C   0  0  0  0  0  0
    1.4220   -1.2699    0.0000 C   0  0  0  0  0  0
    0.2060   -1.2779    0.0000 C   0  0  0  0  0  0
   -1.0669   -1.2779    0.0000 C   0  0  0  0  0  0
    0.7860   -1.6370    0.0000 C   0  0  0  0  0  0
   -2.0249   -1.8310    0.0000 C   0  0  0  0  0  0
   -1.5139   -3.3550    0.0000 Cl  0  5  0  0  0  0
   -0.4299    3.3169    0.0000 N   0  0  0  0  0  0
    0.2108    3.6869    0.0000 C   0  0  0  0  0  0
    0.8517    3.3169    0.0000 O   0  0  0  0  0  0
    0.2108    4.4269    0.0000 C   0  0  0  0  0  0
   -1.0708    3.6870    0.0000 C   0  0  0  0  0  0
   -0.4299    0.4669    0.0000 N   0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1  22  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  21
M  SBL   1  1  26
M  SMT   1 Me
M  SBV   1  26    0.9579    0.5530
M  SAL   2  1  22
M  SMT   2 HCl
M  SAL   3  5  23  24  25  26  27
M  SBL   3  1  10
M  SMT   3 N(Ac)Me
M  SBV   3  10    0.0000   -0.6299
M  SAL   4  1  28
M  SBL   4  2  15  22
M  SMT   4 NH
M  SBV   4  15    0.0000    0.7500
M  SBV   4  22    0.0000   -0.6419
M  END
>  <NSC>
305884

>  <STRCTYPE>
K

>  <STRC>

$$$$$
306864
  Kekule  10110113582D

 71 80  0  0  0  0             77 V2000
    8.5874    3.4649    0.0000 C   0  0  0  0  0  0
    9.0574    2.9349    0.0000 C   0  0  0  0  0  0
    9.0574    2.3550    0.0000 C   0  0  0  0  0  0
    8.0374    2.4349    0.0000 C   0  0  0  0  0  0
    6.9474    2.4349    0.0000 C   0  0  0  0  0  0
    8.5874    1.8750    0.0000 C   0  0  0  0  0  0
    6.9474    1.8719    0.0000 C   0  0  0  0  0  0
    5.9474    1.8750    0.0000 C   0  0  0  0  0  0
   -3.6074    1.8700    0.0000 C   0  0  0  0  0  0
   -7.8274    1.8700    0.0000 C   0  0  0  0  0  0
    0.3725    1.5799    0.0000 C   0  0  0  0  0  0
    7.4774    1.3550    0.0000 C   0  0  0  0  0  0
    6.4274    1.3550    0.0000 C   0  0  0  0  0  0
    5.4175    1.3269    0.0000 C   0  0  0  0  0  0
    7.4774    0.7949    0.0000 C   0  0  0  0  0  0
    6.4274    0.7949    0.0000 C   0  0  0  0  0  0
    5.4175    0.8249    0.0000 C   0  0  0  0  0  0
    4.3674    0.8249    0.0000 C   0  0  0  0  0  0
    1.7224    0.8199    0.0000 C   0  0  0  0  0  0
   -0.3874    0.8199    0.0000 C   0  0  0  0  0  0
   -1.4474    0.8199    0.0000 C   0  0  0  0  0  0
   -4.6075    0.8199    0.0000 C   0  0  0  0  0  0
   -5.6675    0.8199    0.0000 C   0  0  0  0  0  0
   -8.8374    0.8199    0.0000 C   0  0  0  0  0  0
    5.8975    0.2949    0.0000 C   0  0  0  0  0  0
    4.8375    0.2949    0.0000 C   0  0  0  0  0  0
    3.8374    0.2670    0.0000 C   0  0  0  0  0  0
    0.8725    0.0299    0.0000 C   0  0  0  0  0  0
    0.3524    0.0299    0.0000 C   0  0  0  0  0  0
    5.8975   -0.2849    0.0000 C   0  0  0  0  0  0
    4.8375   -0.2379    0.0000 C   0  0  0  0  0  0
    3.8374   -0.2349    0.0000 C   0  0  0  0  0  0
   -2.5574   -0.2399    0.0000 C   0  0  0  0  0  0
   -3.6074   -0.2399    0.0000 C   0  0  0  0  0  0
   -6.7774   -0.2399    0.0000 C   0  0  0  0  0  0
   -7.8274   -0.2399    0.0000 C   0  0  0  0  0  0
    5.4175   -0.7649    0.0000 C   0  0  0  0  0  0
    4.3674   -0.7649    0.0000 C   0  0  0  0  0  0
   -3.6124   -1.8149    0.0000 C   0  0  0  0  0  0
   -1.4524   -2.8750    0.0000 C   0  0  0  0  0  0
   -4.6124   -2.8750    0.0000 C   0  0  0  0  0  0
   -2.5625   -3.9249    0.0000 C   0  0  0  0  0  0
   -3.6124   -3.9249    0.0000 C   0  0  0  0  0  0
   -6.7274    1.8700    0.0000 O   0  0  0  0  0  0
   -5.1374    1.3500    0.0000 O   0  0  0  0  0  0
   -2.5025   -1.8149    0.0000 O   0  0  0  0  0  0
   -2.4974    1.8700    0.0000 O   0  0  0  0  0  0
   -0.9174    1.3500    0.0000 O   0  0  0  0  0  0
    0.9334    1.5799    0.0000 O   0  0  0  0  0  0
    0.8725   -0.5500    0.0000 O   0  0  0  0  0  0
    3.3074   -0.7649    0.0000 O   0  0  0  0  0  0
    8.0374    1.8239    0.0000 O   0  0  0  0  0  0
    8.0374    2.8859    0.0000 O   0  0  0  0  0  0
   -9.3374    1.3199    0.0000 O   0  0  0  0  0  0
   -7.8274    0.7599    0.0000 C   0  0  0  0  0  0
   -7.8274   -0.8199    0.0000 O   0  0  0  0  0  0
   -6.7774   -0.8199    0.0000 O   0  0  0  0  0  0
   -4.6124   -2.3910    0.0000 O   0  0  0  0  0  0
   -3.6074    0.7599    0.0000 C   0  0  0  0  0  0
   -3.6074   -0.8199    0.0000 O   0  0  0  0  0  0
   -3.6124   -2.9249    0.0000 C   0  0  0  0  0  0
   -3.6124   -4.5050    0.0000 O   0  0  0  0  0  0
   -2.5574   -0.8199    0.0000 O   0  0  0  0  0  0
   -2.5625   -4.5050    0.0000 O   0  0  0  0  0  0
    0.3725    2.1399    0.0000 C   0  0  0  0  0  0
    0.3524    0.7599    0.0000 O   0  0  0  0  0  0
    0.9524    2.1399    0.0000 O   0  0  0  0  0  0
    4.8375    2.3550    0.0000 C   0  0  0  0  0  0
    6.4274    4.4649    0.0000 C   0  0  0  0  0  0
    6.9474    3.4349    0.0000 C   0  0  0  0  0  0
    9.5824    3.4600    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  2 71  1  0  0  0  0
  3  6  1  0  0  0  0
  4 53  1  0  0  0  0
  4 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 70  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 47  1  0  0  0  0
  9 22  1  0  0  0  0
  9 59  1  0  0  0  0
 10 44  1  0  0  0  0
 10 24  1  0  0  0  0
 10 55  1  0  0  0  0
 11 49  1  0  0  0  0
 11 20  1  0  0  0  0
 11 65  1  0  0  0  0
 12 52  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 69  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 49  1  0  0  0  0
 19 51  1  0  0  0  0
 19 28  1  0  0  0  0
 20 48  1  0  0  0  0
 20 29  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 33  1  0  0  0  0
 22 45  1  0  0  0  0
 22 34  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 68  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 66  1  0  0  0  0
 30 37  1  0  0  0  0
 31 37  2  0  0  0  0
 31 38  1  0  0  0  0
 32 38  1  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
 36 56  1  0  0  0  0
 39 46  1  0  0  0  0
 39 41  1  0  0  0  0
 39 61  1  0  0  0  0
 40 50  1  0  0  0  0
 40 46  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 58  1  0  0  0  0
 42 43  1  0  0  0  0
 42 64  1  0  0  0  0
 43 62  1  0  0  0  0
 65 67  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  8   9 SUP  10 SUP  11 SUP  12 SUP  13 SUP  14 SUP  15 SUP  16 SUP
M  STY  2  17 SUP  18 SUP
M  SAL   1  1  54
M  SBL   1  1  50
M  SMT   1 HO
M  SBV   1  50    0.5000   -0.5000
M  SAL   2  1  55
M  SBL   2  1  21
M  SMT   2 CH3
M  SBV   2  21    0.0000    1.1100
M  SAL   3  1  56
M  SBL   3  1  68
M  SMT   3 OH
M  SBV   3  68    0.0000    0.5799
M  SAL   4  1  57
M  SBL   4  1  67
M  SMT   4 OH
M  SBV   4  67    0.0000    0.5799
M  SAL   5  1  58
M  SBL   5  1  76
M  SMT   5 HO
M  SBV   5  76    0.0000   -0.4839
M  SAL   6  1  59
M  SBL   6  1  18
M  SMT   6 CH3
M  SBV   6  18    0.0000    1.1100
M  SAL   7  1  60
M  SBL   7  1  65
M  SMT   7 OH
M  SBV   7  65    0.0000    0.5799
M  SAL   8  1  61
M  SBL   8  1  71
M  SMT   8 CH3
M  SBV   8  71    0.0000    1.1100
M  SAL   9  1  62
M  SBL   9  1  79
M  SMT   9 OH
M  SBV   9  79    0.0000    0.5799
M  SAL  10  1  63
M  SBL  10  1  64
M  SMT  10 OH
M  SBV  10  64    0.0000    0.5799
M  SAL  11  1  64
M  SBL  11  1  78
M  SMT  11 OH
M  SBV  11  78    0.0000    0.5799
M  SAL  12  1  65
M  SBL  12  2  24  80
M  SMT  12 H2C
M  SBV  12  24    0.0000   -0.5600
M  SBV  12  80    0.5799    0.0000
M  SAL  13  1  66
M  SBL  13  1  57
M  SMT  13 OH
M  SBV  13  57    0.0000   -0.7299
M  SAL  14  1  67
M  SBL  14  1  80
M  SMT  14 OH
M  SBV  14  80   -0.5799    0.0000
M  SAL  15  1  68
M  SBL  15  1  53
M  SMT  15 Me
M  SBV  15  53    0.0000   -2.0599
M  SAL  16  1  69
M  SBL  16  1  28
M  SMT  16 Me
M  SBV  16  28    0.0000   -3.1099
M  SAL  17  1  70
M  SBL  17  1  11
M  SMT  17 Me
M  SBV  17  11    0.0000   -1.0000
M  SAL  18  1  71
M  SBL  18  1   4
M  SMT  18 Me
M  SBV  18   4   -0.5249   -0.5249
M  END
>  <NSC>
306864

>  <STRCTYPE>
K

>  <STRC>

$$$$$
306951
  Kekule  10110113582D

 23 25  0  0  0  0             31 V2000
    1.7149    2.2709    0.0000 C   0  0  0  0  0  0
    1.1849    2.2709    0.0000 C   0  0  0  0  0  0
    2.2449    1.7509    0.0000 C   0  0  0  0  0  0
    0.6549    1.7509    0.0000 C   0  0  0  0  0  0
    1.6849    1.2210    0.0000 C   0  0  0  0  0  0
    1.1849    1.2210    0.0000 C   0  0  0  0  0  0
   -0.7149    0.1599    0.0000 C   0  0  0  0  0  0
   -1.7649    0.1599    0.0000 C   0  0  0  0  0  0
   -0.2349   -0.3599    0.0000 C   0  0  0  0  0  0
   -1.2949   -0.3599    0.0000 C   0  0  0  0  0  0
   -2.3450   -0.3899    0.0000 C   0  0  0  0  0  0
   -0.2349   -0.9499    0.0000 C   0  0  0  0  0  0
   -1.2949   -0.8899    0.0000 C   0  0  0  0  0  0
   -2.3450   -0.8920    0.0000 C   0  0  0  0  0  0
   -0.7149   -1.4199    0.0000 C   0  0  0  0  0  0
   -1.8149   -1.4199    0.0000 C   0  0  0  0  0  0
   -1.8149   -2.7899    0.0000 C   0  0  0  0  0  0
   -0.7149    1.7509    0.0000 C   0  0  0  0  0  0
   -1.2949   -2.2599    0.0000 C   0  0  0  0  0  0
   -0.1850    0.6899    0.0000 C   0  0  0  0  0  0
    0.2949    0.1700    0.0000 C   0  0  0  0  0  0
    0.6299    0.6660    0.0000 O   0  0  0  0  0  0
    2.2449    2.8009    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  17
M  SBL   1  1  25
M  SMT   1 Me
M  SBV   1  25    0.0000    1.3700
M  SAL   2  1  18
M  SBL   2  2   7  12
M  SMT   2 H2C
M  SBV   2   7    1.3700    0.0000
M  SBV   2  12    0.0000   -1.5909
M  SAL   3  1  19
M  SBL   3  1  23
M  SMT   3 Me
M  SBV   3  23    0.0000    1.3700
M  SAL   4  1  20
M  SBL   4  1  13
M  SMT   4 Me
M  SBV   4  13   -0.5299   -0.5299
M  SAL   5  1  21
M  SBL   5  1  17
M  SMT   5 Me
M  SBV   5  17   -0.5299   -0.5299
M  SAL   6  1  22
M  SBL   6  1   9
M  SMT   6 OH
M  SBV   6   9    0.5550    0.5550
M  SAL   7  1  23
M  SBL   7  1   3
M  SMT   7 OH
M  SBV   7   3   -0.5299   -0.5299
M  END
>  <NSC>
306951

>  <STRCTYPE>
K

>  <STRC>

$$$$$
307454
  Kekule  10110113582D

 17 17  0  0  0  0             17 V2000
   -2.5049    0.8174    0.0000 C   0  0  0  0  0  0
   -3.0449    0.8174    0.0000 C   0  0  0  0  0  0
   -1.9649    0.2775    0.0000 C   0  0  0  0  0  0
   -3.5749    0.2874    0.0000 C   0  0  0  0  0  0
   -2.4849   -0.2424    0.0000 C   0  0  0  0  0  0
   -3.5999   -0.7974    0.0000 O   0  0  0  0  0  0
   -3.0449   -0.2424    0.0000 N   0  0  0  0  0  0
    0.1250    0.2775    0.0000 C   0  0  0  0  0  0
    0.1250    0.7574    0.0000 O   0  0  0  0  0  0
    0.6449    0.2775    0.0000 N   0  0  0  0  0  0
    0.6449    0.8075    0.0000 N   0  0  0  0  0  0
    1.2350    0.8075    0.0000 O   0  0  0  0  0  0
    3.7349    0.2775    0.0000 Cl  0  0  0  0  0  0
   -1.4649    0.2775    0.0000 C   0  0  0  0  0  0
   -0.4050    0.2775    0.0000 N   0  0  0  0  0  0
    1.4149    0.2775    0.0000 C   0  0  0  0  0  0
    1.7899    0.9270    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  14
M  SBL   1  2   5  16
M  SMT   1 CH2
M  SBV   1   5   -0.5000    0.0000
M  SBV   1  16    1.0599    0.0000
M  SAL   2  1  15
M  SBL   2  2  11  16
M  SMT   2 NH
M  SBV   2  11    0.5299    0.0000
M  SBV   2  16   -1.0599    0.0000
M  SAL   3  2  16  17
M  SBL   3  2  13  15
M  SMT   3 (CH2)2
M  SBV   3  13   -0.7699    0.0000
M  SBV   3  15    1.9450   -0.6495
M  END
>  <NSC>
307454

>  <STRCTYPE>
K

>  <STRC>

$$$$$
308847
  Kekule  10110113582D

 21 23  0  0  0  0             24 V2000
   -1.3149    1.3424    0.0000 C   0  0  0  0  0  0
   -1.8949    1.3424    0.0000 C   0  0  0  0  0  0
   -0.2849    0.8125    0.0000 C   0  0  0  0  0  0
   -0.7849    0.8125    0.0000 C   0  0  0  0  0  0
   -2.3980    0.8394    0.0000 C   0  0  0  0  0  0
   -1.3199    0.2775    0.0000 C   0  0  0  0  0  0
   -1.8349    0.2775    0.0000 C   0  0  0  0  0  0
   -0.2849   -0.2374    0.0000 C   0  0  0  0  0  0
   -0.8050   -0.2374    0.0000 C   0  0  0  0  0  0
   -2.3580   -0.2445    0.0000 C   0  0  0  0  0  0
   -1.3349   -0.7674    0.0000 C   0  0  0  0  0  0
   -1.8349   -0.7674    0.0000 C   0  0  0  0  0  0
    0.2399    0.2874    0.0000 N   0  0  0  0  0  0
    0.2750   -0.7974    0.0000 O   0  0  0  0  0  0
    0.2199    1.3174    0.0000 O   0  0  0  0  0  0
    2.3199    0.2874    0.0000 N   0  0  0  0  0  0
   -2.3999   -1.3324    0.0000 N   0  0  0  0  0  0
    0.7400    0.2874    0.0000 C   0  0  0  0  0  0
    1.7899    0.2874    0.0000 C   0  0  0  0  0  0
    2.8499    0.8174    0.0000 C   0  0  0  0  0  0
    2.8750   -0.2674    0.0000 C   0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  3 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  17
M  SBL   1  1  18
M  SMT   1 NH2
M  SBV   1  18    0.5649    0.5649
M  SAL   2  1  18
M  SBL   2  2  19  23
M  SMT   2 CH2
M  SBV   2  19   -0.5000    0.0000
M  SBV   2  23    1.0499    0.0000
M  SAL   3  1  19
M  SBL   3  2  20  23
M  SMT   3 CH2
M  SBV   3  20    0.5299    0.0000
M  SBV   3  23   -1.0499    0.0000
M  SAL   4  1  20
M  SBL   4  1  21
M  SMT   4 Me
M  SBV   4  21   -0.5299   -0.5299
M  SAL   5  1  21
M  SBL   5  1  22
M  SMT   5 Me
M  SBV   5  22   -0.5550    0.5550
M  END
>  <NSC>
308847

>  <STRCTYPE>
K

>  <STRC>

$$$$$
310618
  Kekule  10110113582D

 18 19  0  0  0  0             22 V2000
    0.3335    1.0284    0.0000 C   0  0  0  0  0  0
   -0.6974    0.9984    0.0000 C   0  0  0  0  0  0
    0.8824    0.4804    0.0000 C   0  0  0  0  0  0
   -0.1974    0.4984    0.0000 C   0  0  0  0  0  0
   -1.2274    0.4684    0.0000 C   0  0  0  0  0  0
    0.8824   -0.0515    0.0000 C   0  0  0  0  0  0
   -0.1974   -0.0545    0.0000 C   0  0  0  0  0  0
   -1.2274   -0.0515    0.0000 C   0  0  0  0  0  0
    0.3414   -0.5925    0.0000 C   0  0  0  0  0  0
   -0.7104   -0.5685    0.0000 C   0  0  0  0  0  0
    1.4125   -0.5815    0.0000 C   0  0  0  0  0  0
   -1.7824   -0.6065    0.0000 O   0  0  0  0  0  0
   -0.6974    1.4814    0.0000 C   0  0  0  0  0  0
   -0.7104   -1.1485    0.0000 C   0  0  0  0  0  0
   -0.0696   -1.5184    0.0000 O   0  0  0  0  0  0
   -1.3513   -1.5184    0.0000 O   0  0  0  0  0  0
    1.9674   -1.1365    0.0000 C   0  0  0  0  0  0
    1.9424   -0.0515    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  12
M  SBL   1  1  14
M  SMT   1 HO
M  SBV   1  14    0.5550    0.5550
M  SAL   2  1  13
M  SBL   2  1   5
M  SMT   2 Me
M  SBV   2   5    0.0000   -0.4830
M  SAL   3  3  14  15  16
M  SBL   3  1  15
M  SMT   3 CO2H
M  SBV   3  15    0.0000    0.5799
M  SAL   4  1  17
M  SBL   4  1  16
M  SMT   4 CH3
M  SBV   4  16   -0.5550    0.5550
M  SAL   5  1  18
M  SBL   5  1  17
M  SMT   5 CH2
M  SBV   5  17   -0.5299   -0.5299
M  END
>  <NSC>
310618

>  <STRCTYPE>
K

>  <STRC>

$$$$$
311153
  Kekule  10110113582D

 33 36  0  0  0  0             30 V2000
   -7.7449    0.2299    0.0000 C   0  0  0  0  0  0
   -7.7449   -0.4930    0.0000 C   0  0  0  0  0  0
   -6.9249    1.0099    0.0000 C   0  0  0  0  0  0
   -6.8949   -1.2400    0.0000 C   0  0  0  0  0  0
   -6.2449    0.2899    0.0000 C   0  0  0  0  0  0
   -6.2449   -0.4610    0.0000 C   0  0  0  0  0  0
   -5.4949   -1.2699    0.0000 N   0  0  0  0  0  0
   -5.4949   -2.0499    0.0000 H   0  0  0  0  0  0
   -4.7449    0.2899    0.0000 C   0  0  0  0  0  0
   -4.7449   -0.4610    0.0000 C   0  0  0  0  0  0
   -3.9949   -1.2400    0.0000 C   0  0  0  0  0  0
   -3.9249    1.0099    0.0000 C   0  0  0  0  0  0
   -3.2449    0.2299    0.0000 C   0  0  0  0  0  0
   -3.2449   -0.4610    0.0000 C   0  0  0  0  0  0
   -2.4549    1.0399    0.0000 C   0  0  0  0  0  0
   -2.3949   -1.2699    0.0000 C   0  0  0  0  0  0
   -1.7449   -0.5500    0.0000 C   0  0  0  0  0  0
   -1.7449    0.2899    0.0000 N   0  3  0  0  0  0
    2.9150    0.2899    0.0000 N   0  0  0  0  0  0
    3.5950    1.0699    0.0000 C   0  0  0  0  0  0
    3.6650   -0.4299    0.0000 C   0  0  0  0  0  0
    4.3850    1.0699    0.0000 C   0  0  0  0  0  0
    4.3850   -0.4299    0.0000 C   0  0  0  0  0  0
    5.1350    0.3199    0.0000 C   0  0  0  0  0  0
    7.3450   -0.0499    0.0000 O   0  5  0  0  0  0
   -8.5099    0.9950    0.0000 O   0  0  0  0  0  0
   -3.9249    1.7039    0.0000 C   0  0  0  0  0  0
   -3.9949   -2.0499    0.0000 C   0  0  0  0  0  0
    0.5050    0.2899    0.0000 C   0  0  0  0  0  0
    1.3450    0.2899    0.0000 C   0  0  0  0  0  0
    9.2250   -0.0499    0.0000 C   0  0  0  0  0  0
    9.7449    0.8506    0.0000 O   0  0  0  0  0  0
    9.7449   -0.9506    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  1  18   1
M  CHG  1  25  -1
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  26
M  SBL   1  1   3
M  SMT   1 HO
M  SBV   1   3    0.7649   -0.7649
M  SAL   2  1  27
M  SBL   2  1  18
M  SMT   2 Me
M  SBV   2  18    0.0000   -0.6939
M  SAL   3  1  28
M  SBL   3  1  16
M  SMT   3 Me
M  SBV   3  16    0.0000    0.8100
M  SAL   4  1  29
M  SBL   4  2  25  34
M  SMT   4 CH2
M  SBV   4  25   -2.2500    0.0000
M  SBV   4  34    0.8399    0.0000
M  SAL   5  1  30
M  SBL   5  2  28  34
M  SMT   5 CH2
M  SBV   5  28    1.5699    0.0000
M  SBV   5  34   -0.8399    0.0000
M  SAL   6  3  31  32  33
M  SBL   6  1  33
M  SMT   6 Ac
M  SBV   6  33   -1.8799    0.0000
M  END
>  <NSC>
311153

>  <STRCTYPE>
K

>  <STRC>

$$$$$
314622
  Kekule  10110113582D

 27 31  0  0  0  0             14 V2000
   -3.0599    0.5949    0.0000 O   0  0  0  0  0  0
   -3.0599   -1.6549    0.0000 O   0  0  0  0  0  0
   -2.3799   -0.1850    0.0000 C   0  0  0  0  0  0
   -2.3099   -0.9049    0.0000 C   0  0  0  0  0  0
   -1.5299    0.5649    0.0000 C   0  0  0  0  0  0
   -1.5599   -1.6549    0.0000 C   0  0  0  0  0  0
   -0.8100    2.0950    0.0000 O   0  0  0  0  0  0
   -0.8799   -0.1850    0.0000 C   0  0  0  0  0  0
   -0.8100   -0.9049    0.0000 C   0  0  0  0  0  0
   -0.0599    0.5949    0.0000 C   0  0  0  0  0  0
   -0.1299    1.3450    0.0000 C   0  0  0  0  0  0
   -0.1299   -1.6849    0.0000 C   0  0  0  0  0  0
   -0.1299   -2.4049    0.0000 O   0  0  0  0  0  0
    0.6899   -0.9049    0.0000 N   0  0  0  0  0  0
    0.6200   -0.1550    0.0000 C   0  0  0  0  0  0
    1.4399    0.5949    0.0000 C   0  0  0  0  0  0
    1.3700    1.3450    0.0000 C   0  0  0  0  0  0
    2.2200   -0.1850    0.0000 C   0  0  0  0  0  0
    2.1900    2.0950    0.0000 C   0  0  0  0  0  0
    2.8699    1.3450    0.0000 C   0  0  0  0  0  0
    2.8999    0.5649    0.0000 C   0  0  0  0  0  0
    3.6899    0.5949    0.0000 O   0  0  0  0  0  0
    3.6899    2.0950    0.0000 O   0  0  0  0  0  0
    4.4400    1.3450    0.0000 C   0  0  0  0  0  0
   -3.9099    0.5949    0.0000 C   0  0  0  0  0  0
   -3.9099   -1.6549    0.0000 C   0  0  0  0  0  0
    1.4399   -1.6549    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  25
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.8499    0.0000
M  SAL   2  1  26
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.8499    0.0000
M  SAL   3  1  27
M  SBL   3  1  20
M  SMT   3 Me
M  SBV   3  20   -0.7500    0.7500
M  END
>  <NSC>
314622

>  <STRCTYPE>
K

>  <STRC>

$$$$$
316157
  Kekule  10110113582D

 25 27  0  0  0  0             34 V2000
   -7.4985    0.1795    0.0000 C   0  0  0  0  0  0
   -7.4985   -0.5804    0.0000 C   0  0  0  0  0  0
   -6.5335    1.1445    0.0000 C   0  0  0  0  0  0
   -6.4114   -1.6675    0.0000 C   0  0  0  0  0  0
   -5.6285    0.2395    0.0000 C   0  0  0  0  0  0
   -5.6285   -0.5435    0.0000 C   0  0  0  0  0  0
   -4.6285    1.3295    0.0000 C   0  0  0  0  0  0
   -4.6285    2.1514    0.0000 O   0  0  0  0  0  0
   -4.6125   -1.5595    0.0000 C   0  0  0  0  0  0
   -4.6125   -2.4695    0.0000 O   0  0  0  0  0  0
   -3.6374    0.3385    0.0000 C   0  0  0  0  0  0
   -3.6374   -0.5494    0.0000 C   0  0  0  0  0  0
   -2.6744   -1.5134    0.0000 C   0  0  0  0  0  0
   -2.7485    1.3695    0.0000 C   0  0  0  0  0  0
   -1.8115    0.4325    0.0000 C   0  0  0  0  0  0
   -1.8115   -0.6494    0.0000 C   0  0  0  0  0  0
   -2.7485    2.1514    0.0000 O   0  0  0  0  0  0
   -2.6744   -2.4234    0.0000 O   0  0  0  0  0  0
   -0.8415    0.4325    0.0000 N   0  0  0  0  0  0
    0.4684    0.4325    0.0000 C   0  0  0  0  0  0
    1.1484    1.6102    0.0000 C   0  0  0  0  0  0
    3.3785    0.4325    0.0000 N   0  0  0  0  0  0
    4.6885    0.4325    0.0000 C   0  0  0  0  0  0
    5.3684    1.6102    0.0000 C   0  0  0  0  0  0
    7.6885    0.4325    0.0000 O   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  17
M  SBL   1  1  19
M  SMT   1 OH
M  SBV   1  19    0.0000   -0.7819
M  SAL   2  1  18
M  SBL   2  1  17
M  SMT   2 OH
M  SBV   2  17    0.0000    0.9099
M  SAL   3  1  19
M  SBL   3  2  21  22
M  SMT   3 NH
M  SBV   3  21   -0.9699    0.0000
M  SBV   3  22    1.3099    0.0000
M  SAL   4  2  20  21
M  SBL   4  2  22  24
M  SMT   4 (CH2)2
M  SBV   4  22   -1.3099    0.0000
M  SBV   4  24    2.2300   -1.1777
M  SAL   5  1  22
M  SBL   5  2  24  25
M  SMT   5 NH
M  SBV   5  24   -2.2300    1.1777
M  SBV   5  25    1.3099    0.0000
M  SAL   6  2  23  24
M  SBL   6  2  25  27
M  SMT   6 (CH2)2
M  SBV   6  25   -1.3099    0.0000
M  SBV   6  27    2.3200   -1.1777
M  SAL   7  1  25
M  SBL   7  1  27
M  SMT   7 OH
M  SBV   7  27   -2.3200    1.1777
M  END
>  <NSC>
316157

>  <STRCTYPE>
K

>  <STRC>

$$$$$
319726
  Kekule  10110113582D

 16 17  0  0  0  0             11 V2000
   -3.9105   -0.0749    0.0000 C   0  0  0  0  0  0
   -3.3754    0.8519    0.0000 C   0  0  0  0  0  0
   -3.2005   -0.7549    0.0000 C   0  0  0  0  0  0
   -2.3805   -0.7549    0.0000 C   0  0  0  0  0  0
   -2.4595    0.8519    0.0000 N   0  0  0  0  0  0
   -1.6905    0.0850    0.0000 C   0  0  0  0  0  0
   -0.9564    0.0850    0.0000 C   0  0  0  0  0  0
   -0.1365    0.0850    0.0000 N   0  0  0  0  0  0
    1.5745    0.0850    0.0000 C   0  0  0  0  0  0
    1.5745    0.7949    0.0000 S   0  0  0  0  0  0
    2.8645    0.0850    0.0000 N   0  0  0  0  0  0
    3.4284    1.0609    0.0000 C   0  0  0  0  0  0
    3.7344   -0.7849    0.0000 C   0  0  0  0  0  0
    4.2994    0.1930    0.0000 C   0  0  0  0  0  0
   -0.9564   -0.7549    0.0000 C   0  0  0  0  0  0
    0.6845    0.0850    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  15
M  SBL   1  1   9
M  SMT   1 CH3
M  SBV   1   9    0.0000    0.8399
M  SAL   2  1  16
M  SBL   2  2  10  13
M  SMT   2 NH
M  SBV   2  10   -0.8210    0.0000
M  SBV   2  13    0.8899    0.0000
M  END
>  <NSC>
319726

>  <STRCTYPE>
K

>  <STRC>

$$$$$
320846
  Kekule  10110113582D

 19 22  0  0  0  0              6 V2000
    2.1099    0.5299    0.0000 C   0  0  0  0  0  0
    1.0599    0.5299    0.0000 C   0  0  0  0  0  0
    0.0000    0.5299    0.0000 C   0  0  0  0  0  0
   -1.0599    0.5299    0.0000 C   0  0  0  0  0  0
    2.5899   -0.0199    0.0000 C   0  0  0  0  0  0
    1.5299    0.0099    0.0000 C   0  0  0  0  0  0
   -0.5799    0.0099    0.0000 C   0  0  0  0  0  0
   -1.6399    0.0099    0.0000 C   0  0  0  0  0  0
    2.5899   -0.5699    0.0000 C   0  0  0  0  0  0
    1.5299   -0.4910    0.0000 C   0  0  0  0  0  0
    0.4980   -0.4910    0.0000 C   0  0  0  0  0  0
   -0.5799   -0.5220    0.0000 C   0  0  0  0  0  0
   -1.6399   -0.5230    0.0000 C   0  0  0  0  0  0
    2.1099   -1.0499    0.0000 C   0  0  0  0  0  0
   -1.0599   -1.0499    0.0000 C   0  0  0  0  0  0
    0.0000   -1.0499    0.0000 N   0  0  0  0  0  0
    0.4980    0.0099    0.0000 N   0  0  0  0  0  0
    1.0599    1.0139    0.0000 O   0  0  0  0  0  0
   -2.1109    0.4809    0.0000 N   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  5  1  0  0  0  0
  2 18  2  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SBL   1  1  14
M  SMT   1 H2N
M  SBV   1  14    0.4709   -0.4709
M  END
>  <NSC>
320846

>  <STRCTYPE>
K

>  <STRC>

$$$$$
320864
  Kekule  10110113582D

 24 26  0  0  0  0             11 V2000
    2.4774    1.6200    0.0000 C   0  0  0  0  0  0
    1.9574    1.6200    0.0000 C   0  0  0  0  0  0
    3.0074    1.0900    0.0000 C   0  0  0  0  0  0
    1.4275    1.0900    0.0000 C   0  0  0  0  0  0
    2.4574    0.5699    0.0000 C   0  0  0  0  0  0
    1.9574    0.5699    0.0000 C   0  0  0  0  0  0
   -0.7375    0.5649    0.0000 C   0  0  0  0  0  0
   -1.7874    0.5649    0.0000 C   0  0  0  0  0  0
   -0.2074    0.0350    0.0000 C   0  0  0  0  0  0
   -1.3174    0.0350    0.0000 C   0  0  0  0  0  0
   -2.3674    0.0350    0.0000 C   0  0  0  0  0  0
   -1.3174   -0.5260    0.0000 C   0  0  0  0  0  0
   -2.3674   -0.4970    0.0000 C   0  0  0  0  0  0
   -1.8474   -1.0249    0.0000 C   0  0  0  0  0  0
   -2.7634    0.4310    0.0000 Cl  0  0  0  0  0  0
   -1.8474   -1.6050    0.0000 Cl  0  0  0  0  0  0
   -0.7864   -0.5260    0.0000 N   0  0  0  0  0  0
   -0.7864   -1.1060    0.0000 H   0  0  0  0  0  0
   -0.2124    1.0900    0.0000 N   0  0  0  0  0  0
    0.2924    0.5349    0.0000 O   0  0  0  0  0  0
    0.8474    1.0900    0.0000 C   0  0  0  0  0  0
    0.8474    1.5699    0.0000 O   0  0  0  0  0  0
    0.3174    1.0900    0.0000 N   0  0  0  0  0  0
    1.3974    0.0099    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  23
M  SBL   1  2  24  26
M  SMT   1 NH
M  SBV   1  24   -0.5299    0.0000
M  SBV   1  26    0.5299    0.0000
M  SAL   2  1  24
M  SBL   2  1   8
M  SMT   2 HO
M  SBV   2   8    0.5600    0.5600
M  END
>  <NSC>
320864

>  <STRCTYPE>
K

>  <STRC>

$$$$$
321803
  Kekule  10110113582D

 27 30  0  0  0  0             14 V2000
    0.3609    0.5604    0.0000 C   0  0  0  0  0  0
    0.3609   -0.5795    0.0000 H   0  0  0  0  0  0
    1.3139    1.0904    0.0000 H   0  0  0  0  0  0
    2.2679    0.5604    0.0000 C   0  0  0  0  0  0
    2.2679   -0.5795    0.0000 H   0  0  0  0  0  0
    3.2170    3.2904    0.0000 O   0  0  0  0  0  0
    3.2170    2.2094    0.0000 C   0  0  0  0  0  0
    2.2679    1.6614    0.0000 C   0  0  0  0  0  0
    1.3139    2.2114    0.0000 C   0  0  0  0  0  0
    0.3609    1.6614    0.0000 C   0  0  0  0  0  0
    4.1589    1.6664    0.0000 C   0  0  0  0  0  0
    4.1589    0.5604    0.0000 C   0  0  0  0  0  0
    1.3139    0.0104    0.0000 C   0  0  0  0  0  0
   -1.5460    0.5604    0.0000 C   0  0  0  0  0  0
   -2.4990    0.0104    0.0000 C   0  0  0  0  0  0
   -0.5920    0.0104    0.0000 C   0  0  0  0  0  0
   -2.4990   -1.0905    0.0000 C   0  0  0  0  0  0
   -0.5920   -1.0905    0.0000 C   0  0  0  0  0  0
    1.3139   -1.0905    0.0000 C   0  0  0  0  0  0
   -1.5460   -1.6415    0.0000 C   0  0  0  0  0  0
    0.3609   -1.6415    0.0000 C   0  0  0  0  0  0
   -3.6410   -1.7505    0.0000 O   0  0  0  0  0  0
   -4.5938   -1.2009    0.0000 C   0  0  0  0  0  0
   -1.5460   -2.7905    0.0000 N   0  0  0  0  0  0
   -0.5933   -3.3404    0.0000 O   0  0  0  0  0  0
   -2.4986   -3.3404    0.0000 O   0  0  0  0  0  0
    2.2679    2.7504    0.0000 C   0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
 13  3  1  1  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  22  23
M  SBL   1  1  23
M  SMT   1 MeO
M  SBV   1  23    1.1419    0.6599
M  SAL   2  3  24  25  26
M  SBL   2  1  27
M  SMT   2 NO2
M  SBV   2  27    0.0000    1.1490
M  SAL   3  1  27
M  SBL   3  1  14
M  SMT   3 Me
M  SBV   3  14    0.0000   -1.0889
M  END
>  <NSC>
321803

>  <STRCTYPE>
K

>  <STRC>

$$$$$
323241
  Kekule  10110113582D

 21 23  0  0  0  0             11 V2000
   -5.1310    0.0949    0.0000 C   0  0  0  0  0  0
   -4.5510    0.9849    0.0000 C   0  0  0  0  0  0
   -4.4210   -0.5949    0.0000 C   0  0  0  0  0  0
   -3.6010   -0.5949    0.0000 C   0  0  0  0  0  0
   -3.6810    0.9849    0.0000 N   0  0  0  0  0  0
   -2.9110    0.2549    0.0000 C   0  0  0  0  0  0
   -0.9899    0.2549    0.0000 C   0  0  0  0  0  0
   -0.1700    0.2549    0.0000 N   0  0  0  0  0  0
    1.5509    0.2549    0.0000 C   0  0  0  0  0  0
    1.5509   -0.6150    0.0000 Se  0  0  0  0  0  0
    3.1309   -0.5389    0.0000 C   0  0  0  0  0  0
    3.1309    0.2549    0.0000 N   0  0  0  0  0  0
    4.1110   -1.3249    0.0000 C   0  0  0  0  0  0
    4.4010    1.4750    0.0000 C   0  0  0  0  0  0
    4.6910   -0.5849    0.0000 C   0  0  0  0  0  0
    4.6910    0.2549    0.0000 C   0  0  0  0  0  0
    4.8510   -1.3249    0.0000 C   0  0  0  0  0  0
    5.5110    0.2549    0.0000 C   0  0  0  0  0  0
    5.5110   -0.5860    0.0000 C   0  0  0  0  0  0
   -0.9899   -0.5949    0.0000 C   0  0  0  0  0  0
    0.6509    0.2549    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  20
M  SBL   1  1   9
M  SMT   1 CH3
M  SBV   1   9    0.0000    0.8499
M  SAL   2  1  21
M  SBL   2  2  10  13
M  SMT   2 NH
M  SBV   2  10   -0.8209    0.0000
M  SBV   2  13    0.8999    0.0000
M  END
>  <NSC>
323241

>  <STRCTYPE>
K

>  <STRC>

$$$$$
324368
  Kekule  10110113582D

 35 34  0  0  0  0             52 V2000
    0.1349   -2.1523    0.0000 O   0  0  0  0  0  0
    2.9249   -3.0923    0.0000 O   0  0  0  0  0  0
    6.2349   -2.1523    0.0000 O   0  0  0  0  0  0
    7.1349   -1.3123    0.0000 O   0  0  0  0  0  0
    7.1349   -3.1923    0.0000 O   0  5  0  0  0  0
    7.1349   -2.1523    0.0000 P   0  0  0  0  0  0
    8.1049   -2.1523    0.0000 O   0  0  0  0  0  0
   12.7949   -2.1523    0.0000 N   0  3  0  0  0  0
   -2.1750   -2.1523    0.0000 C   0  0  0  0  0  0
   -2.6950   -1.2516    0.0000 C   0  0  0  0  0  0
   -3.7350   -1.2516    0.0000 C   0  0  0  0  0  0
   -4.2550   -0.3510    0.0000 C   0  0  0  0  0  0
   -5.2950   -0.3510    0.0000 C   0  0  0  0  0  0
   -5.8150    0.5496    0.0000 C   0  0  0  0  0  0
   -6.8550    0.5496    0.0000 C   0  0  0  0  0  0
   -7.3750    1.4503    0.0000 C   0  0  0  0  0  0
   -8.4149    1.4503    0.0000 C   0  0  0  0  0  0
   -8.9349    2.3510    0.0000 C   0  0  0  0  0  0
   -9.9749    2.3510    0.0000 C   0  0  0  0  0  0
  -10.4949    1.4503    0.0000 C   0  0  0  0  0  0
  -11.5349    1.4503    0.0000 C   0  0  0  0  0  0
  -12.0549    2.3510    0.0000 C   0  0  0  0  0  0
  -13.0949    2.3510    0.0000 C   0  0  0  0  0  0
  -13.6149    3.2516    0.0000 C   0  0  0  0  0  0
  -14.6549    3.2516    0.0000 C   0  0  0  0  0  0
  -15.1749    4.1523    0.0000 C   0  0  0  0  0  0
    1.1049   -2.1523    0.0000 C   0  0  0  0  0  0
    2.9249   -2.1523    0.0000 C   0  0  0  0  0  0
    3.9249   -3.0923    0.0000 C   0  0  0  0  0  0
    4.3849   -2.1523    0.0000 C   0  0  0  0  0  0
    9.0749   -2.1523    0.0000 C   0  0  0  0  0  0
   10.9549   -2.1523    0.0000 C   0  0  0  0  0  0
   12.7949   -0.3723    0.0000 C   0  0  0  0  0  0
   12.7949   -3.6523    0.0000 C   0  0  0  0  0  0
   14.6749   -2.1523    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   5  -1
M  CHG  1   8   1
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1 15   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23
M  SAL   1  3  24  25  26
M  SBL   1  1   1
M  SMT   1 H3C(CH2)17
M  SBV   1   1    2.3099    0.0000
M  SAL   2  1  27
M  SBL   2  2   2  32
M  SMT   2 CH2
M  SBV   2   2   -0.9699    0.0000
M  SBV   2  32    1.8199    0.0000
M  SAL   3  1  28
M  SBL   3  3   3  32  33
M  SMT   3 CH
M  SBV   3   3    0.0000   -0.9399
M  SBV   3  32   -1.8199    0.0000
M  SBV   3  33    1.4599    0.0000
M  SAL   4  1  29
M  SBL   4  1   4
M  SMT   4 Me
M  SBV   4   4   -1.0000    0.0000
M  SAL   5  1  30
M  SBL   5  2   6  33
M  SMT   5 CH2
M  SBV   5   6    1.8499    0.0000
M  SBV   5  33   -1.4599    0.0000
M  SAL   6  1  31
M  SBL   6  2  10  34
M  SMT   6 CH2
M  SBV   6  10   -0.9699    0.0000
M  SBV   6  34    1.8799    0.0000
M  SAL   7  1  32
M  SBL   7  2  11  34
M  SMT   7 CH2
M  SBV   7  11    1.8399    0.0000
M  SBV   7  34   -1.8799    0.0000
M  SAL   8  1  33
M  SBL   8  1  12
M  SMT   8 Me
M  SBV   8  12    0.0000   -1.7799
M  SAL   9  1  34
M  SBL   9  1  13
M  SMT   9 Me
M  SBV   9  13    0.0000    1.5000
M  SAL  10  1  35
M  SBL  10  1  14
M  SMT  10 Me
M  SBV  10  14   -1.8799    0.0000
M  END
>  <NSC>
324368

>  <STRCTYPE>
K

>  <STRC>

$$$$$
325319
  Kekule  10110113582D

 82 85  0  0  0  0              1 V2000
   -1.1499   -1.6499    0.0000 C   0  0  0  0  0  0
   -1.5499   -1.2500    0.0000 C   0  0  0  0  0  0
   -1.1499   -2.0499    0.0000 O   0  0  0  0  0  0
   -0.7500   -1.2500    0.0000 O   0  0  0  0  0  0
   -0.3499   -1.6499    0.0000 C   0  0  0  0  0  0
   -0.3499   -2.0499    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.4500    0.0000 C   0  0  0  0  0  0
    0.0499   -2.4500    0.0000 C   0  0  0  0  0  0
    0.0499   -1.2500    0.0000 C   0  0  0  0  0  0
    0.0499   -0.8499    0.0000 O   0  0  0  0  0  0
    0.4499   -1.6499    0.0000 C   0  0  0  0  0  0
    0.4499   -2.0499    0.0000 C   0  0  0  0  0  0
    0.8499   -1.2500    0.0000 C   0  0  0  0  0  0
    0.8499   -0.8499    0.0000 O   0  0  0  0  0  0
    1.2500   -1.6499    0.0000 N   0  0  0  0  0  0
    1.6499   -1.2500    0.0000 C   0  0  0  0  0  0
    2.0499   -1.6499    0.0000 C   0  0  0  0  0  0
    2.0499   -2.0499    0.0000 C   0  0  0  0  0  0
    1.6499   -2.4500    0.0000 C   0  0  0  0  0  0
    2.4500   -2.4500    0.0000 C   0  0  0  0  0  0
    1.6499   -0.4499    0.0000 C   0  0  0  0  0  0
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    1.2500    2.3499    0.0000 C   0  0  0  0  0  0
    1.2500    1.9499    0.0000 C   0  0  0  0  0  0
    0.4499    0.3499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.0499    0.0000 O   0  0  0  0  0  0
   -0.3499    0.3499    0.0000 O   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    1.1499    0.0000 C   0  0  0  0  0  0
   -1.1499    0.3499    0.0000 C   0  0  0  0  0  0
   -1.5499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5499    1.1499    0.0000 O   0  0  0  0  0  0
   -1.9499    0.3499    0.0000 N   0  0  0  0  0  0
   -1.9499   -0.4499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.8499    0.0000 C   0  0  0  0  0  0
   -1.1499   -0.4499    0.0000 O   0  0  0  0  0  0
   -1.9499   -0.8499    0.0000 H   0  0  0  0  0  0
   -2.3499   -0.8499    0.0000 C   0  0  0  0  0  0
   -1.1499    1.5499    0.0000 N   0  0  0  0  0  0
   -1.1499    1.9499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.3499    0.0000 C   0  0  0  0  0  0
   -1.9499    1.9499    0.0000 N   0  0  0  0  0  0
   -1.9499    1.5499    0.0000 C   0  0  0  0  0  0
   -2.3499    2.3499    0.0000 C   0  0  0  0  0  0
   -2.3499    2.7500    0.0000 O   0  0  0  0  0  0
   -2.7500    1.9499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.7500    0.0000 C   0  0  0  0  0  0
   -1.1499    3.1499    0.0000 C   0  0  0  0  0  0
   -1.1499    3.5499    0.0000 C   0  0  0  0  0  0
   -0.7500    2.7500    0.0000 C   0  0  0  0  0  0
   -2.7500    1.5499    0.0000 C   0  0  0  0  0  0
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   -3.5499    1.9499    0.0000 C   0  0  0  0  0  0
   -3.1499    2.3499    0.0000 N   0  0  0  0  0  0
   -3.1499    2.7500    0.0000 C   0  0  0  0  0  0
   -2.7500    3.1499    0.0000 O   0  0  0  0  0  0
   -3.5499    3.1499    0.0000 C   0  0  0  0  0  0
   -3.5499    3.5499    0.0000 O   0  0  0  0  0  0
   -3.9499    2.7500    0.0000 C   0  0  0  0  0  0
   -2.3499   -1.2500    0.0000 C   0  0  0  0  0  0
   -2.7500   -0.4499    0.0000 C   0  0  0  0  0  0
   -3.1499   -0.8499    0.0000 C   0  0  0  0  0  0
   -2.3499   -0.4499    0.0000 H   0  0  0  0  0  0
    2.0499   -0.8499    0.0000 O   0  0  0  0  0  0
    0.8499    3.1499    0.0000 O   0  0  0  0  0  0
    1.2500    3.5499    0.0000 C   0  0  0  0  0  0
   -0.7500    1.9499    0.0000 O   0  0  0  0  0  0
   -1.5499   -0.4499    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 49  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 78  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 79  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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 50 49  1  6  0  0  0
 49 82  1  1  0  0  0
 52 74  1  0  0  0  0
 52 75  1  0  0  0  0
 52 77  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 81  2  0  0  0  0
 55 56  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 65  1  0  0  0  0
 60 68  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 75 76  1  0  0  0  0
 79 80  1  0  0  0  0
M  END
>  <NSC>
325319

>  <STRCTYPE>
K

>  <STRC>

$$$$$
326231
  Kekule  10110113582D

 14 13  0  0  0  0             34 V2000
    2.3799   -0.0700    0.0000 S   0  0  0  0  0  0
    2.3799    1.0599    0.0000 O   0  0  0  0  0  0
   -4.6199   -0.0700    0.0000 C   0  0  0  0  0  0
   -5.2449    1.0125    0.0000 O   0  0  0  0  0  0
   -5.2450   -1.1525    0.0000 O   0  0  0  0  0  0
   -3.5599   -0.0700    0.0000 C   0  0  0  0  0  0
   -2.9350    1.0125    0.0000 N   0  0  0  0  0  0
   -0.2800   -0.0700    0.0000 C   0  0  0  0  0  0
    1.1299   -0.0700    0.0000 C   0  0  0  0  0  0
    2.3799   -1.3799    0.0000 N   0  0  0  0  0  0
    3.0000   -0.0700    0.0000 C   0  0  0  0  0  0
    3.6249    1.0125    0.0000 C   0  0  0  0  0  0
    4.8749    1.0125    0.0000 C   0  0  0  0  0  0
    5.7799   -0.0700    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  3   3   4   5
M  SBL   1  1   7
M  SMT   1 HO2C
M  SBV   1   7    1.0599    0.0000
M  SAL   2  2   6   7
M  SBL   2  2   7   9
M  SMT   2 CH(NH2)
M  SBV   2   7   -1.0599    0.0000
M  SBV   2   9    3.2799    0.0000
M  SAL   3  1   8
M  SBL   3  2   9  10
M  SMT   3 CH2
M  SBV   3   9   -3.2799    0.0000
M  SBV   3  10    1.4099    0.0000
M  SAL   4  1   9
M  SBL   4  2   2  10
M  SMT   4 CH2
M  SBV   4   2    1.2500    0.0000
M  SBV   4  10   -1.4099    0.0000
M  SAL   5  1  10
M  SBL   5  1   3
M  SMT   5 NH
M  SBV   5   3    0.0000    1.3099
M  SAL   6  3  11  12  13
M  SBL   6  2   4  13
M  SMT   6 (CH2)3
M  SBV   6   4   -0.6200    0.0000
M  SBV   6  13    0.9050   -1.0825
M  SAL   7  1  14
M  SBL   7  1  13
M  SMT   7 Me
M  SBV   7  13   -0.9050    1.0825
M  END
>  <NSC>
326231

>  <STRCTYPE>
K

>  <STRC>

$$$$$
326397
  Kekule  10110113582D

 12 13  0  0  0  0              1 V2000
   -2.0870    1.7905    0.0000 Cl  0  0  0  0  0  0
   -2.2779   -0.0524    0.0000 Cl  0  0  0  0  0  0
   -1.0270    0.7305    0.0000 C   0  0  0  0  0  0
   -1.0270   -0.0524    0.0000 C   0  0  0  0  0  0
   -0.3060    1.9795    0.0000 C   0  0  0  0  0  0
   -0.0860   -0.9934    0.0000 C   0  0  0  0  0  0
    0.8529    0.8205    0.0000 C   0  0  0  0  0  0
    0.8529   -0.0544    0.0000 C   0  0  0  0  0  0
    1.8829    0.8205    0.0000 N   0  0  0  0  0  0
    1.8899   -1.0904    0.0000 N   0  0  0  0  0  0
    1.8899   -1.9905    0.0000 H   0  0  0  0  0  0
    2.5870    0.1165    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <NSC>
326397

>  <STRCTYPE>
K

>  <STRC>

$$$$$
327697
  Kekule  10110113582D

 25 27  0  0  0  0             15 V2000
   -6.2624    1.5949    0.0000 Cl  0  0  0  0  0  0
   -5.4124    0.7450    0.0000 C   0  0  0  0  0  0
   -5.4124   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.3724    1.8650    0.0000 C   0  0  0  0  0  0
   -4.4724   -1.1050    0.0000 C   0  0  0  0  0  0
   -4.4724   -2.0349    0.0000 Cl  0  0  0  0  0  0
   -3.5325    0.8650    0.0000 C   0  0  0  0  0  0
   -3.5325   -0.0370    0.0000 C   0  0  0  0  0  0
   -2.5924   -1.1349    0.0000 N   0  0  0  0  0  0
   -2.5924   -2.0349    0.0000 H   0  0  0  0  0  0
   -1.6624    0.8650    0.0000 C   0  0  0  0  0  0
   -1.6624   -0.0080    0.0000 C   0  0  0  0  0  0
   -0.6924    0.8650    0.0000 N   0  0  0  0  0  0
   -0.6324   -1.0380    0.0000 O   0  0  0  0  0  0
    0.2474    0.8650    0.0000 N   0  0  0  0  0  0
    2.2774    0.8650    0.0000 C   0  0  0  0  0  0
    3.1475   -0.0749    0.0000 C   0  0  0  0  0  0
    3.0874    1.8650    0.0000 C   0  0  0  0  0  0
    4.1475   -0.0749    0.0000 C   0  0  0  0  0  0
    4.0875    1.8650    0.0000 C   0  0  0  0  0  0
    4.9974    0.9649    0.0000 C   0  0  0  0  0  0
    6.0025    0.9649    0.0000 N   0  0  0  0  0  0
    1.2174    0.8650    0.0000 C   0  0  0  0  0  0
    6.6784    2.1349    0.0000 C   0  0  0  0  0  0
    6.9424    0.0249    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  23
M  SBL   1  2  17  20
M  SMT   1 CH
M  SBV   1  17   -0.9699    0.0000
M  SBV   1  20    1.0599    0.0000
M  SAL   2  1  24
M  SBL   2  1  26
M  SMT   2 Me
M  SBV   2  26   -0.6759   -1.1699
M  SAL   3  1  25
M  SBL   3  1  27
M  SMT   3 Me
M  SBV   3  27   -0.9399    0.9399
M  END
>  <NSC>
327697

>  <STRCTYPE>
K

>  <STRC>

$$$$$
328426
  Kekule  10110113582D

 59 65  0  0  0  0             39 V2000
   -4.8140    3.8540    0.0000 H   0  0  0  0  0  0
   -4.8140    2.9840    0.0000 C   0  0  0  0  0  0
   -3.8740    2.9840    0.0000 C   0  0  0  0  0  0
   -3.8740    1.9840    0.0000 H   0  0  0  0  0  0
   -2.9340    3.8240    0.0000 O   0  0  0  0  0  0
   -2.9340    2.9840    0.0000 C   0  0  0  0  0  0
   -1.9640    2.9840    0.0000 O   0  0  0  0  0  0
   -0.9160   -4.1340    0.0000 C   0  0  0  0  0  0
   -0.3740    3.7940    0.0000 C   0  0  0  0  0  0
    0.0239   -3.0740    0.0000 C   0  0  0  0  0  0
    0.0239   -4.0040    0.0000 O   0  0  0  0  0  0
    0.0239   -4.9440    0.0000 C   0  0  0  0  0  0
    0.3759    4.8540    0.0000 C   0  0  0  0  0  0
    0.4359    2.9840    0.0000 C   0  0  0  0  0  0
    1.3470    4.8540    0.0000 O   0  0  0  0  0  0
    1.4359    2.9840    0.0000 C   0  0  0  0  0  0
    1.8690   -0.3789    0.0000 C   0  0  0  0  0  0
    1.9640   -3.0740    0.0000 O   0  0  0  0  0  0
    1.9040   -4.9440    0.0000 C   0  0  0  0  0  0
    2.2859    3.9540    0.0000 C   0  0  0  0  0  0
    2.7990   -0.2489    0.0000 O   0  0  0  0  0  0
    2.7990   -1.1889    0.0000 C   0  0  0  0  0  0
    2.8340   -4.0339    0.0000 C   0  0  0  0  0  0
    2.7990    0.6810    0.0000 C   0  0  0  0  0  0
    3.2559    5.8000    0.0000 C   0  0  0  0  0  0
    3.2559    4.8840    0.0000 C   0  0  0  0  0  0
    3.2540    3.0440    0.0000 O   0  0  0  0  0  0
    4.1259    5.8000    0.0000 O   0  0  0  0  0  0
    4.1559    3.0440    0.0000 C   0  0  0  0  0  0
    4.1559    3.7960    0.0000 C   0  0  0  0  0  0
    4.6790   -2.1889    0.0000 O   0  0  0  0  0  0
    4.6790   -1.1889    0.0000 C   0  0  0  0  0  0
    4.7390    0.6810    0.0000 O   0  0  0  0  0  0
    5.0959    4.8840    0.0000 C   0  0  0  0  0  0
    5.2559    1.9240    0.0000 C   0  0  0  0  0  0
    5.6189   -0.2489    0.0000 C   0  0  0  0  0  0
    6.0359    3.0140    0.0000 C   0  0  0  0  0  0
    6.0359    3.8870    0.0000 C   0  0  0  0  0  0
    6.9739    2.0770    0.0000 C   0  0  0  0  0  0
    6.9739    1.1060    0.0000 O   0  0  0  0  0  0
    7.9440    2.0770    0.0000 O   0  0  0  0  0  0
   -5.8440    2.9840    0.0000 C   0  0  0  0  0  0
   -6.4939    1.8582    0.0000 C   0  0  0  0  0  0
   -7.7940    1.8582    0.0000 C   0  0  0  0  0  0
   -8.4440    2.9840    0.0000 C   0  0  0  0  0  0
   -7.7940    4.1098    0.0000 C   0  0  0  0  0  0
   -6.4939    4.1098    0.0000 C   0  0  0  0  0  0
   -1.4040    4.8240    0.0000 C   0  0  0  0  0  0
   -0.9160   -5.0339    0.0000 O   0  0  0  0  0  0
    0.0239   -2.2239    0.0000 C   0  0  0  0  0  0
    1.0240   -4.0040    0.0000 C   0  0  0  0  0  0
    1.6739   -2.8781    0.0000 O   0  0  0  0  0  0
    1.6739   -5.1298    0.0000 C   0  0  0  0  0  0
    1.8690   -1.2789    0.0000 O   0  0  0  0  0  0
    1.9040   -5.9739    0.0000 O   0  0  0  0  0  0
    2.7990    1.5310    0.0000 C   0  0  0  0  0  0
    3.7990   -0.2489    0.0000 C   0  0  0  0  0  0
    4.4489    0.8768    0.0000 O   0  0  0  0  0  0
    4.4489   -1.3748    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 42  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 49  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 48  1  0  0  0  0
 10 18  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 54  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 22 32  1  0  0  0  0
 23 31  1  0  0  0  0
 24 33  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 41  2  0  0  0  0
 39 40  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  6  42  43  44  45  46  47
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3    1.0299    0.0000
M  SAL   2  1  48
M  SBL   2  1  14
M  SMT   2 Me
M  SBV   2  14    1.0299   -1.0299
M  SAL   3  1  49
M  SBL   3  1  11
M  SMT   3 HO
M  SBV   3  11    0.0000    0.8999
M  SAL   4  1  50
M  SBL   4  1  16
M  SMT   4 Me
M  SBV   4  16    0.0000   -0.8500
M  SAL   5  3  51  52  53
M  SBL   5  1  18
M  SMT   5 Ac
M  SBV   5  18   -1.0000    0.0000
M  SAL   6  1  54
M  SBL   6  1  26
M  SMT   6 HO
M  SBV   6  26    0.0000    0.8999
M  SAL   7  1  55
M  SBL   7  1  29
M  SMT   7 OH
M  SBV   7  29    0.0000    1.0299
M  SAL   8  1  56
M  SBL   8  1  37
M  SMT   8 Me
M  SBV   8  37    0.0000   -0.8499
M  SAL   9  3  57  58  59
M  SBL   9  1  33
M  SMT   9 Ac
M  SBV   9  33   -1.0000    0.0000
M  END
>  <NSC>
328426

>  <STRCTYPE>
K

>  <STRC>

$$$$$
328477
  Kekule  10110113582D

 21 22  0  0  0  0             19 V2000
   -4.1250    0.7692    0.0000 C   0  0  0  0  0  0
   -3.4049    1.8592    0.0000 C   0  0  0  0  0  0
   -3.3750   -0.0407    0.0000 C   0  0  0  0  0  0
   -2.3429   -0.0407    0.0000 C   0  0  0  0  0  0
   -2.4049    1.8592    0.0000 C   0  0  0  0  0  0
   -1.6909    1.0892    0.0000 C   0  0  0  0  0  0
   -0.8079    1.0892    0.0000 C   0  0  0  0  0  0
   -0.8079    1.9392    0.0000 O   0  0  0  0  0  0
    1.6920    1.0892    0.0000 C   0  0  0  0  0  0
    2.5320    0.1892    0.0000 C   0  0  0  0  0  0
    2.5020    2.0892    0.0000 C   0  0  0  0  0  0
    3.5020    2.0892    0.0000 C   0  0  0  0  0  0
    3.5649    0.1892    0.0000 C   0  0  0  0  0  0
    4.2049    1.2982    0.0000 C   0  0  0  0  0  0
    4.5650   -0.8107    0.0000 Cl  0  0  0  0  0  0
   -4.3609   -1.0267    0.0000 N   0  0  0  0  0  0
   -5.4235   -0.7420    0.0000 O   0  0  0  0  0  0
   -4.0763   -2.0892    0.0000 O   0  0  0  0  0  0
   -1.4379   -0.9457    0.0000 O   0  0  0  0  0  0
    0.1920    1.0892    0.0000 N   0  0  0  0  0  0
    1.5470   -0.7957    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  16  17  18
M  SBL   1  1   5
M  SMT   1 NO2
M  SBV   1   5    0.9859    0.9860
M  SAL   2  1  19
M  SBL   2  1   7
M  SMT   2 OH
M  SBV   2   7   -0.9049    0.9049
M  SAL   3  1  20
M  SBL   3  2  11  14
M  SMT   3 NH
M  SBV   3  11   -1.0000    0.0000
M  SBV   3  14    1.5000    0.0000
M  SAL   4  1  21
M  SBL   4  1  16
M  SMT   4 Me
M  SBV   4  16    0.9849    0.9849
M  END
>  <NSC>
328477

>  <STRCTYPE>
K

>  <STRC>

$$$$$
328587
  Kekule  10110113582D

 13 15  0  0  0  0             10 V2000
   -1.7324    3.2829    0.0000 O   0  0  0  0  0  0
   -1.7324    0.3100    0.0000 N   0  0  0  0  0  0
   -0.8585   -0.5639    0.0000 C   0  0  0  0  0  0
   -0.8585   -1.3139    0.0000 C   0  0  0  0  0  0
    0.1414    0.4960    0.0000 C   0  0  0  0  0  0
    0.1414   -2.3139    0.0000 C   0  0  0  0  0  0
    0.1414    1.4089    0.0000 Se  0  0  0  0  0  0
    1.1274   -0.4900    0.0000 C   0  0  0  0  0  0
    1.1274   -1.4810    0.0000 C   0  0  0  0  0  0
    1.9884    0.3710    0.0000 N   0  0  0  0  0  0
    1.9884    3.2560    0.0000 O   0  0  0  0  0  0
   -0.8004   -3.5060    0.0000 C   0  0  0  0  0  0
    1.1414   -3.3139    0.0000 C   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  12
M  SBL   1  1  10
M  SMT   1 Me
M  SBV   1  10    0.9419    1.1920
M  SAL   2  1  13
M  SBL   2  1  11
M  SMT   2 Me
M  SBV   2  11   -1.0000    1.0000
M  END
>  <NSC>
328587

>  <STRCTYPE>
K

>  <STRC>

$$$$$
328786
  Kekule  10110113582D

 17 18  0  0  0  0             15 V2000
   -3.9499    1.1749    0.0000 C   0  0  0  0  0  0
   -3.8299    0.4249    0.0000 C   0  0  0  0  0  0
   -2.9199    2.3550    0.0000 C   0  0  0  0  0  0
   -2.7999   -0.6150    0.0000 C   0  0  0  0  0  0
   -2.0799    1.2649    0.0000 C   0  0  0  0  0  0
   -2.0099    0.4549    0.0000 C   0  0  0  0  0  0
    0.2699   -0.5149    0.0000 C   0  0  0  0  0  0
    0.2699    0.3249    0.0000 O   0  0  0  0  0  0
    1.1999   -0.5149    0.0000 C   0  0  0  0  0  0
    1.2999   -1.4549    0.0000 C   0  0  0  0  0  0
    2.2000    0.4549    0.0000 C   0  0  0  0  0  0
    2.3599   -2.5149    0.0000 C   0  0  0  0  0  0
    3.0799   -0.5450    0.0000 C   0  0  0  0  0  0
    3.1699   -1.4249    0.0000 C   0  0  0  0  0  0
   -1.0099   -0.5450    0.0000 N   0  0  0  0  0  0
   -1.0799    2.2049    0.0000 N   0  0  0  0  0  0
    4.1399   -2.4249    0.0000 N   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  15
M  SBL   1  2   8  11
M  SMT   1 NH
M  SBV   1   8   -1.0000    1.0000
M  SBV   1  11    1.2799    0.0299
M  SAL   2  1  16
M  SBL   2  1   7
M  SMT   2 NH2
M  SBV   2   7   -1.0000   -0.9399
M  SAL   3  1  17
M  SBL   3  1  18
M  SMT   3 NH2
M  SBV   3  18   -0.9699    1.0000
M  END
>  <NSC>
328786

>  <STRCTYPE>
K

>  <STRC>

$$$$$
329277
  Kekule  10110113582D

 26 28  0  0  0  0             15 V2000
   -5.3264    1.1499    0.0000 C   0  0  0  0  0  0
   -5.3625   -0.9400    0.0000 O   0  0  0  0  0  0
   -4.6065    2.2399    0.0000 C   0  0  0  0  0  0
   -4.6065    0.3699    0.0000 C   0  0  0  0  0  0
   -3.5415    0.3699    0.0000 C   0  0  0  0  0  0
   -3.6065    2.2399    0.0000 C   0  0  0  0  0  0
   -2.7065    1.3399    0.0000 C   0  0  0  0  0  0
   -0.3835    1.3399    0.0000 N   0  0  0  0  0  0
    0.4264   -0.5350    0.0000 O   0  0  0  0  0  0
    0.5464    1.3399    0.0000 N   0  0  0  0  0  0
    1.4564    0.4949    0.0000 C   0  0  0  0  0  0
    1.4564    1.3399    0.0000 C   0  0  0  0  0  0
    2.3064   -0.6350    0.0000 N   0  0  0  0  0  0
    2.3064   -1.5350    0.0000 H   0  0  0  0  0  0
    3.3065    0.4949    0.0000 C   0  0  0  0  0  0
    3.3065    1.3399    0.0000 C   0  0  0  0  0  0
    4.1765   -0.6050    0.0000 C   0  0  0  0  0  0
    4.2765    2.3649    0.0000 C   0  0  0  0  0  0
    4.1765   -1.5350    0.0000 Cl  0  0  0  0  0  0
    5.1164    1.2449    0.0000 C   0  0  0  0  0  0
    5.1164    0.3639    0.0000 C   0  0  0  0  0  0
    5.8565    2.5259    0.0000 Cl  0  0  0  0  0  0
   -5.3625   -1.7800    0.0000 C   0  0  0  0  0  0
   -4.2280   -2.4349    0.0000 C   0  0  0  0  0  0
   -2.6365   -0.5350    0.0000 O   0  0  0  0  0  0
   -1.7635    1.3399    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  23  24
M  SBL   1  1   4
M  SMT   1 Et
M  SBV   1   4    0.0000    0.8399
M  SAL   2  1  25
M  SBL   2  1   8
M  SMT   2 OH
M  SBV   2   8   -0.9049    0.9049
M  SAL   3  1  26
M  SBL   3  2  10  12
M  SMT   3 CH
M  SBV   3  10   -0.9429    0.0000
M  SBV   3  12    1.3799    0.0000
M  END
>  <NSC>
329277

>  <STRCTYPE>
K

>  <STRC>

$$$$$
329279
  Kekule  10110113582D

 21 23  0  0  0  0              7 V2000
   -4.7990   -0.3039    0.0000 C   0  0  0  0  0  0
   -4.7990   -1.0539    0.0000 C   0  0  0  0  0  0
   -3.7990    0.8460    0.0000 O   0  0  0  0  0  0
   -2.9290   -0.2439    0.0000 C   0  0  0  0  0  0
   -2.9290   -1.0539    0.0000 C   0  0  0  0  0  0
   -1.1410    0.8960    0.0000 N   0  0  0  0  0  0
   -0.2010    0.8960    0.0000 N   0  0  0  0  0  0
   -0.3349   -0.9839    0.0000 O   0  0  0  0  0  0
    0.6989    0.0499    0.0000 C   0  0  0  0  0  0
    0.6989    0.8960    0.0000 C   0  0  0  0  0  0
    1.5389   -1.0799    0.0000 N   0  0  0  0  0  0
    1.5389   -1.9799    0.0000 H   0  0  0  0  0  0
    2.5389    0.0499    0.0000 C   0  0  0  0  0  0
    2.5389    0.8960    0.0000 C   0  0  0  0  0  0
    3.4189   -1.0499    0.0000 C   0  0  0  0  0  0
    3.5089    1.9199    0.0000 C   0  0  0  0  0  0
    3.4189   -1.9799    0.0000 Cl  0  0  0  0  0  0
    4.3489   -0.0810    0.0000 C   0  0  0  0  0  0
    4.3489    0.7999    0.0000 C   0  0  0  0  0  0
    5.0890    2.0809    0.0000 Cl  0  0  0  0  0  0
   -2.2709    0.8960    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  21
M  SBL   1  2   6   8
M  SMT   1 HC
M  SBV   1   6   -0.6580   -1.1399
M  SBV   1   8    1.1299    0.0000
M  END
>  <NSC>
329279

>  <STRCTYPE>
K

>  <STRC>

$$$$$
330516
  Kekule  10110113582D

 39 43  0  0  0  0             34 V2000
   -2.3740   -0.7494    0.0000 O   0  0  0  0  0  0
   -1.7849    1.3345    0.0000 O   0  0  0  0  0  0
   -1.8390    0.2745    0.0000 O   0  0  0  0  0  0
   -1.8930   -1.8314    0.0000 O   0  0  0  0  0  0
   -1.8930   -2.3405    0.0000 C   0  0  0  0  0  0
   -1.2840    0.8305    0.0000 C   0  0  0  0  0  0
   -1.3440   -0.7494    0.0000 C   0  0  0  0  0  0
   -1.3440   -1.2824    0.0000 C   0  0  0  0  0  0
   -1.2830   -2.3405    0.0000 O   0  0  0  0  0  0
   -1.2840    1.3345    0.0000 C   0  0  0  0  0  0
   -0.7830    0.3295    0.0000 C   0  0  0  0  0  0
   -0.7830   -0.1884    0.0000 C   0  0  0  0  0  0
   -0.7460    1.8725    0.0000 C   0  0  0  0  0  0
   -0.7460    2.4285    0.0000 O   0  0  0  0  0  0
   -0.7849   -1.8424    0.0000 C   0  0  0  0  0  0
   -0.2820    0.8305    0.0000 C   0  0  0  0  0  0
   -0.2530   -0.7184    0.0000 C   0  0  0  0  0  0
   -0.2530   -1.3105    0.0000 C   0  0  0  0  0  0
   -0.2820    1.4095    0.0000 C   0  0  0  0  0  0
    0.3069   -0.7184    0.0000 C   0  0  0  0  0  0
    0.2459    0.8305    0.0000 C   0  0  0  0  0  0
    0.7760    0.3005    0.0000 C   0  0  0  0  0  0
    0.7760   -0.2494    0.0000 C   0  0  0  0  0  0
    0.7619    1.3465    0.0000 O   0  0  0  0  0  0
    1.2430    1.3465    0.0000 C   0  0  0  0  0  0
    1.2430    1.7865    0.0000 O   0  0  0  0  0  0
   -2.8940   -0.7494    0.0000 C   0  0  0  0  0  0
   -2.3150    1.3345    0.0000 C   0  0  0  0  0  0
   -2.3489    0.2745    0.0000 C   0  0  0  0  0  0
   -0.1860    2.4285    0.0000 C   0  0  0  0  0  0
    1.3059   -0.2494    0.0000 C   0  0  0  0  0  0
    1.3259    0.3005    0.0000 C   0  0  0  0  0  0
    1.3059    0.8305    0.0000 O   0  0  0  0  0  0
    1.7930    1.3465    0.0000 C   0  0  0  0  0  0
    2.1230    1.9180    0.0000 C   0  0  0  0  0  0
    2.7830    1.9180    0.0000 C   0  0  0  0  0  0
    3.1130    1.3465    0.0000 C   0  0  0  0  0  0
    2.7830    0.7749    0.0000 C   0  0  0  0  0  0
    2.1230    0.7749    0.0000 C   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  27
M  SBL   1  1   2
M  SMT   1 Me
M  SBV   1   2    0.5199    0.0000
M  SAL   2  1  28
M  SBL   2  1   4
M  SMT   2 Me
M  SBV   2   4    0.5300    0.0000
M  SAL   3  1  29
M  SBL   3  1   6
M  SMT   3 Me
M  SBV   3   6    0.5099    0.0000
M  SAL   4  1  30
M  SBL   4  1  22
M  SMT   4 Me
M  SBV   4  22   -0.5600    0.0000
M  SAL   5  1  31
M  SBL   5  1  34
M  SMT   5 Me
M  SBV   5  34   -0.5299    0.0000
M  SAL   6  1  32
M  SBL   6  1  32
M  SMT   6 Me
M  SBV   6  32   -0.5500    0.0000
M  SAL   7  1  33
M  SBL   7  1  33
M  SMT   7 OH
M  SBV   7  33   -0.5299   -0.5299
M  SAL   8  6  34  35  36  37  38  39
M  SBL   8  1  37
M  SMT   8 Ph
M  SBV   8  37   -0.5500    0.0000
M  END
>  <NSC>
330516

>  <STRCTYPE>
K

>  <STRC>

$$$$$
330753
  Kekule  10110113582D

 44 48  0  0  0  0             48 V2000
   -1.5609   -0.0475    0.0000 C   0  0  0  0  0  0
   -1.1949    0.5874    0.0000 C   0  0  0  0  0  0
   -0.6309    2.1324    0.0000 C   0  0  0  0  0  0
    0.2350   -1.8245    0.0000 O   0  0  0  0  0  0
    0.6960    2.7554    0.0000 O   0  0  0  0  0  0
    1.6090    0.1824    0.0000 C   0  0  0  0  0  0
    1.6090   -0.6275    0.0000 H   0  0  0  0  0  0
    2.2440    1.2814    0.0000 C   0  0  0  0  0  0
    3.2220   -0.4135    0.0000 O   0  0  0  0  0  0
    3.6210    0.1824    0.0000 H   0  0  0  0  0  0
   -1.5609    1.2214    0.0000 C   0  0  0  0  0  0
   -2.2939    1.2214    0.0000 C   0  0  0  0  0  0
   -2.6599    0.5874    0.0000 C   0  0  0  0  0  0
   -2.2939   -0.0475    0.0000 C   0  0  0  0  0  0
    0.2350   -1.0845    0.0000 C   0  0  0  0  0  0
    0.5290    2.1324    0.0000 C   0  0  0  0  0  0
    1.6090    0.9154    0.0000 C   0  0  0  0  0  0
    2.8780    0.9154    0.0000 C   0  0  0  0  0  0
    2.8780    0.1824    0.0000 C   0  0  0  0  0  0
    2.2440   -0.1835    0.0000 C   0  0  0  0  0  0
    2.5880   -0.7805    0.0000 C   0  0  0  0  0  0
   -3.4009    0.5874    0.0000 O   0  0  0  0  0  0
   -2.6199    1.7874    0.0000 C   0  0  0  0  0  0
   -1.5609   -0.8675    0.0000 O   0  0  0  0  0  0
   -1.2949   -1.8245    0.0000 C   0  0  0  0  0  0
   -0.9299   -1.1923    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.1923    0.0000 C   0  0  0  0  0  0
    0.1649   -1.8245    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.4566    0.0000 C   0  0  0  0  0  0
   -0.9299   -2.4566    0.0000 C   0  0  0  0  0  0
   -0.9629    2.7064    0.0000 O   0  0  0  0  0  0
   -1.6929    2.7059    0.0000 C   0  0  0  0  0  0
   -2.0584    3.3378    0.0000 O   0  0  0  0  0  0
   -2.0575    2.0734    0.0000 C   0  0  0  0  0  0
   -0.8449   -1.8245    0.0000 C   0  0  0  0  0  0
   -1.2099   -1.1923    0.0000 O   0  0  0  0  0  0
   -0.5849    0.2344    0.0000 C   0  0  0  0  0  0
   -0.5889    0.9364    0.0000 C   0  0  0  0  0  0
    1.6090    1.6624    0.0000 C   0  0  0  0  0  0
    2.2440   -1.6875    0.0000 O   0  0  0  0  0  0
    2.8761   -2.0524    0.0000 C   0  0  0  0  0  0
    3.5083   -1.6874    0.0000 O   0  0  0  0  0  0
    2.8761   -2.7824    0.0000 C   0  0  0  0  0  0
    2.2440    2.0024    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  6  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  1  0  0  0
 15  4  1  6  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  6  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  1  0  0  0
 19  9  1  1  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 39  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 40  1  6  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  22
M  SBL   1  1  28
M  SMT   1 HO
M  SBV   1  28    0.7410    0.0000
M  SAL   2  1  23
M  SBL   2  1  26
M  SMT   2 Me
M  SBV   2  26    0.3260   -0.5660
M  SAL   3  1  24
M  SBL   3  1   4
M  SMT   3 HO
M  SBV   3   4    0.0000    0.8199
M  SAL   4  6  25  26  27  28  29  30
M  SBL   4  1  37
M  SMT   4 Ph
M  SBV   4  37    0.4499    0.0000
M  SAL   5  4  31  32  33  34
M  SBL   5  1  10
M  SMT   5 AcO
M  SBV   5  10    0.3319   -0.5739
M  SAL   6  2  35  36
M  SBL   6  2  12  37
M  SMT   6 C(O)
M  SBV   6  12    1.0800    0.0000
M  SBV   6  37   -0.4499    0.0000
M  SAL   7  1  37
M  SBL   7  1   6
M  SMT   7 Me
M  SBV   7   6   -0.6100    0.3530
M  SAL   8  1  38
M  SBL   8  1   7
M  SMT   8 Me
M  SBV   8   7   -0.6060   -0.3489
M  SAL   9  1  39
M  SBL   9  1  30
M  SMT   9 Me
M  SBV   9  30    0.0000   -0.7470
M  SAL  10  4  40  41  42  43
M  SBL  10  1  34
M  SMT  10 AcO
M  SBV  10  34    0.0000    1.5039
M  SAL  11  1  44
M  SBL  11  1  20
M  SMT  11 OH
M  SBV  11  20    0.0000   -0.7210
M  END
>  <NSC>
330753

>  <STRCTYPE>
K

>  <STRC>

$$$$$
330770
  Kekule  10110113582D

 24 26  0  0  0  0             19 V2000
   -2.1964   -0.1909    0.0000 O   0  0  0  0  0  0
   -1.6864    0.2590    0.0000 O   0  0  0  0  0  0
   -1.6864   -0.1909    0.0000 C   0  0  0  0  0  0
   -0.6064    0.2790    0.0000 N   0  0  0  0  0  0
   -0.6064   -0.1909    0.0000 C   0  0  0  0  0  0
   -0.0464    0.8390    0.0000 C   0  0  0  0  0  0
   -0.0474   -0.7499    0.0000 C   0  0  0  0  0  0
    0.4545    0.3380    0.0000 C   0  0  0  0  0  0
    0.4545   -0.2479    0.0000 C   0  0  0  0  0  0
    0.9545    0.8380    0.0000 N   0  0  0  0  0  0
    0.9555   -0.7489    0.0000 N   0  0  0  0  0  0
    0.9555   -1.3489    0.0000 H   0  0  0  0  0  0
    1.4835   -0.2209    0.0000 C   0  0  0  0  0  0
    1.4835    0.3090    0.0000 C   0  0  0  0  0  0
   -2.7164   -0.1909    0.0000 C   0  0  0  0  0  0
   -3.0714    0.4238    0.0000 C   0  0  0  0  0  0
   -1.1364   -0.1909    0.0000 N   0  0  0  0  0  0
   -0.0464    1.3590    0.0000 N   0  0  0  0  0  0
    2.0085    0.8340    0.0000 C   0  0  0  0  0  0
    1.8248    1.5197    0.0000 C   0  0  0  0  0  0
    2.3268    2.0218    0.0000 C   0  0  0  0  0  0
    3.0126    1.8380    0.0000 C   0  0  0  0  0  0
    3.1964    1.1522    0.0000 C   0  0  0  0  0  0
    2.6943    0.6502    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  15  16
M  SBL   1  1   2
M  SMT   1 Et
M  SBV   1   2    0.5199    0.0000
M  SAL   2  1  17
M  SBL   2  2   4   8
M  SMT   2 NH
M  SBV   2   4   -0.5500    0.0000
M  SBV   2   8    0.5299    0.0000
M  SAL   3  1  18
M  SBL   3  1  10
M  SMT   3 NH2
M  SBV   3  10    0.0000   -0.5199
M  SAL   4  6  19  20  21  22  23  24
M  SBL   4  1  19
M  SMT   4 Ph
M  SBV   4  19   -0.5249   -0.5249
M  END
>  <NSC>
330770

>  <STRCTYPE>
K

>  <STRC>

$$$$$
331757
  Kekule  10110113582D

 30 31  0  0  0  0             32 V2000
   -8.6049    0.1585    0.0000 C   0  0  0  0  0  0
   -8.6049   -0.5964    0.0000 C   0  0  0  0  0  0
   -7.7049    1.2185    0.0000 C   0  0  0  0  0  0
   -7.6999   -1.5025    0.0000 C   0  0  0  0  0  0
   -6.7349    0.2485    0.0000 C   0  0  0  0  0  0
   -6.7349   -0.5374    0.0000 C   0  0  0  0  0  0
   -5.7349    2.1305    0.0000 O   0  0  0  0  0  0
   -5.7349    1.3085    0.0000 C   0  0  0  0  0  0
   -5.7049   -1.5685    0.0000 C   0  0  0  0  0  0
   -5.7049   -2.4784    0.0000 O   0  0  0  0  0  0
   -4.7449    0.3174    0.0000 C   0  0  0  0  0  0
   -4.7449   -0.5704    0.0000 C   0  0  0  0  0  0
   -3.9549    1.2185    0.0000 C   0  0  0  0  0  0
   -3.6839   -1.6314    0.0000 C   0  0  0  0  0  0
   -2.9849    0.2485    0.0000 C   0  0  0  0  0  0
   -2.9849   -0.9314    0.0000 C   0  0  0  0  0  0
   -2.2879    1.4565    0.0000 C   0  0  0  0  0  0
   -2.2879    2.3064    0.0000 O   0  0  0  0  0  0
    4.4020    1.4565    0.0000 N   0  0  0  0  0  0
   -1.2879    1.4565    0.0000 N   0  0  0  0  0  0
    0.0520    1.4565    0.0000 C   0  0  0  0  0  0
    0.0520    2.3064    0.0000 C   0  0  0  0  0  0
    1.1820    1.4565    0.0000 C   0  0  0  0  0  0
    1.8669    2.6429    0.0000 C   0  0  0  0  0  0
    3.2369    2.6429    0.0000 C   0  0  0  0  0  0
    5.0780    2.6254    0.0000 C   0  0  0  0  0  0
    6.4480    2.6245    0.0000 C   0  0  0  0  0  0
    5.3420    0.5164    0.0000 C   0  0  0  0  0  0
    6.6653    0.8710    0.0000 C   0  0  0  0  0  0
    8.7950   -0.1914    0.0000 Cl  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  20
M  SBL   1  2  21  25
M  SMT   1 NH
M  SBV   1  21   -1.0000    0.0000
M  SBV   1  25    1.3400    0.0000
M  SAL   2  1  21
M  SBL   2  3  25  26  27
M  SMT   2 CH
M  SBV   2  25   -1.3400    0.0000
M  SBV   2  26    0.0000    0.8499
M  SBV   2  27    1.1299    0.0000
M  SAL   3  1  22
M  SBL   3  1  26
M  SMT   3 CH3
M  SBV   3  26    0.0000   -0.8499
M  SAL   4  3  23  24  25
M  SBL   4  2  27  22
M  SMT   4 (CH2)3
M  SBV   4  27   -1.1299    0.0000
M  SBV   4  22    1.1650   -1.1864
M  SAL   5  2  26  27
M  SBL   5  1  23
M  SMT   5 Et
M  SBV   5  23   -0.6759   -1.1689
M  SAL   6  2  28  29
M  SBL   6  1  24
M  SMT   6 Et
M  SBV   6  24   -0.9399    0.9400
M  SAL   7  1  30
M  SMT   7 HCl
M  END
>  <NSC>
331757

>  <STRCTYPE>
K

>  <STRC>

$$$$$
332598
  Kekule  10110113582D

 59 63  0  0  0  0              1 V2000
   -3.5499    1.5499    0.0000 C   0  0  0  0  0  0
   -2.7500    1.5499    0.0000 N   0  0  0  0  0  0
   -2.7500    1.9499    0.0000 C   0  0  0  0  0  0
   -3.1499    2.3499    0.0000 C   0  0  0  0  0  0
   -3.5499    1.9499    0.0000 O   0  0  0  0  0  0
   -3.9499    1.1499    0.0000 C   0  0  0  0  0  0
   -2.3499    2.3499    0.0000 C   0  0  0  0  0  0
   -1.9499    1.9499    0.0000 C   0  0  0  0  0  0
   -1.9499    1.5499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.3499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.7500    0.0000 H   0  0  0  0  0  0
   -1.1499    1.9499    0.0000 C   0  0  0  0  0  0
   -1.1499    1.5499    0.0000 H   0  0  0  0  0  0
   -0.7500    2.3499    0.0000 C   0  0  0  0  0  0
   -0.7500    2.7500    0.0000 H   0  0  0  0  0  0
   -0.3499    1.9499    0.0000 C   0  0  0  0  0  0
   -0.3499    1.5499    0.0000 C   0  0  0  0  0  0
    0.0499    2.3499    0.0000 C   0  0  0  0  0  0
    0.0499    2.7500    0.0000 O   0  0  0  0  0  0
    0.4499    2.7500    0.0000 C   0  0  0  0  0  0
    0.4499    1.9499    0.0000 C   0  0  0  0  0  0
    0.8499    2.3499    0.0000 C   0  0  0  0  0  0
    0.4499    1.5499    0.0000 C   0  0  0  0  0  0
    0.0499    1.1499    0.0000 C   0  0  0  0  0  0
    0.0499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.3499    0.3499    0.0000 O   0  0  0  0  0  0
    0.4499    0.3499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.0499    0.0000 C   0  0  0  0  0  0
    0.0499   -0.0499    0.0000 O   0  0  0  0  0  0
    0.8499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8499   -0.4499    0.0000 C   0  0  0  0  0  0
    0.8499   -0.8499    0.0000 C   0  0  0  0  0  0
    1.2500   -1.2500    0.0000 C   0  0  0  0  0  0
    1.2500   -1.6499    0.0000 C   0  0  0  0  0  0
    1.6499   -0.8499    0.0000 C   0  0  0  0  0  0
    1.6499   -0.4499    0.0000 C   0  0  0  0  0  0
    2.0499   -1.2500    0.0000 O   0  0  0  0  0  0
    2.4500   -0.8499    0.0000 C   0  0  0  0  0  0
    2.8499   -1.2500    0.0000 O   0  0  0  0  0  0
    2.4500   -0.4499    0.0000 C   0  0  0  0  0  0
    2.0499   -0.0499    0.0000 C   0  0  0  0  0  0
    2.0499    0.3499    0.0000 C   0  0  0  0  0  0
    1.6499    0.7500    0.0000 C   0  0  0  0  0  0
    1.6499    1.1499    0.0000 C   0  0  0  0  0  0
    2.0499    1.1499    0.0000 O   0  0  0  0  0  0
    1.2500    1.5499    0.0000 C   0  0  0  0  0  0
    1.2500    1.9499    0.0000 O   0  0  0  0  0  0
    0.8499    1.1499    0.0000 O   0  0  0  0  0  0
   -2.3499    2.7500    0.0000 H   0  0  0  0  0  0
    0.0499    1.9499    0.0000 H   0  0  0  0  0  0
    0.8499    1.9499    0.0000 H   0  0  0  0  0  0
    0.4499    1.1499    0.0000 H   0  0  0  0  0  0
   -0.3499    0.7500    0.0000 H   0  0  0  0  0  0
    0.4499   -0.4499    0.0000 H   0  0  0  0  0  0
    1.2500   -0.8499    0.0000 H   0  0  0  0  0  0
    1.6499   -1.2500    0.0000 H   0  0  0  0  0  0
    2.0499   -0.4499    0.0000 H   0  0  0  0  0  0
    1.2500    0.7500    0.0000 H   0  0  0  0  0  0
    1.6499    1.5499    0.0000 H   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  0  0  0  0
 50 18  1  6  0  0  0
 19 20  1  0  0  0  0
 22 21  1  6  0  0  0
 21 23  1  0  0  0  0
 21 51  1  1  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 52  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 25 27  1  0  0  0  0
 25 53  1  1  0  0  0
 27 28  1  0  0  0  0
 29 27  1  6  0  0  0
 27 30  1  1  0  0  0
 29 28  1  6  0  0  0
 28 31  1  0  0  0  0
 28 54  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 55 33  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 56  1  1  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 57  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  1  0  0  0
 58 43  1  6  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 59 44  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <NSC>
332598

>  <STRCTYPE>
K

>  <STRC>

$$$$$
335142
  Kekule  10110113582D

 24 26  0  0  0  0             16 V2000
   -4.8150   -0.0949    0.0000 C   0  0  0  0  0  0
   -4.8150   -0.7330    0.0000 C   0  0  0  0  0  0
   -3.9449    0.9049    0.0000 C   0  0  0  0  0  0
   -3.8450   -1.5949    0.0000 C   0  0  0  0  0  0
   -3.2349    0.0649    0.0000 C   0  0  0  0  0  0
   -3.2349   -0.7070    0.0000 C   0  0  0  0  0  0
   -2.4449   -1.6250    0.0000 N   0  0  0  0  0  0
   -2.4449   -2.3949    0.0000 H   0  0  0  0  0  0
   -1.6549    0.0649    0.0000 C   0  0  0  0  0  0
   -1.6549   -0.6770    0.0000 C   0  0  0  0  0  0
   -0.7749    0.9049    0.0000 C   0  0  0  0  0  0
   -0.8549   -1.5949    0.0000 C   0  0  0  0  0  0
   -0.0649   -0.0449    0.0000 C   0  0  0  0  0  0
   -0.0649   -0.7070    0.0000 C   0  0  0  0  0  0
    0.0149    1.6169    0.0000 O   0  0  0  0  0  0
    0.7749    1.6169    0.0000 C   0  0  0  0  0  0
    0.9149   -1.6250    0.0000 C   0  0  0  0  0  0
    0.7749    0.9049    0.0000 C   0  0  0  0  0  0
    1.4950   -0.8050    0.0000 C   0  0  0  0  0  0
    1.4950    0.0350    0.0000 N   0  0  0  0  0  0
   -0.7749    2.3550    0.0000 C   0  0  0  0  0  0
   -0.8549   -2.3949    0.0000 C   0  0  0  0  0  0
    1.6260    1.6169    0.0000 N   0  0  0  0  0  0
    4.7449   -0.0149    0.0000 Cl  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  21
M  SBL   1  1  15
M  SMT   1 Me
M  SBV   1  15    0.0000   -1.4499
M  SAL   2  1  22
M  SBL   2  1  17
M  SMT   2 Me
M  SBV   2  17    0.0000    0.7999
M  SAL   3  1  23
M  SBL   3  1  23
M  SMT   3 NH2
M  SBV   3  23   -0.8510    0.0000
M  SAL   4  1  24
M  SMT   4 HCl
M  END
>  <NSC>
335142

>  <STRCTYPE>
K

>  <STRC>

$$$$$
336628
  Kekule  10110113582D

 18 19  0  0  0  0              1 V2000
    0.0499    0.1499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.2500    0.0000 C   0  0  0  0  0  0
    0.8499   -0.2500    0.0000 C   0  0  0  0  0  0
    1.2500    0.1499    0.0000 C   0  0  0  0  0  0
    0.8499    0.5500    0.0000 C   0  0  0  0  0  0
    0.4499    0.5500    0.0000 C   0  0  0  0  0  0
   -0.3499    0.1499    0.0000 N   0  0  0  0  0  0
   -0.7500    0.1499    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.2500    0.0000 O   0  0  0  0  0  0
   -1.1499    0.5500    0.0000 C   0  0  0  0  0  0
   -1.5499    0.1499    0.0000 C   0  0  0  0  0  0
   -1.5499   -0.2500    0.0000 O   0  0  0  0  0  0
   -1.9499    0.5500    0.0000 N   0  0  0  0  0  0
   -1.9499    0.9499    0.0000 C   0  0  0  0  0  0
   -2.3499    1.3500    0.0000 S   0  0  0  0  0  0
   -1.5499    1.3500    0.0000 N   0  0  0  0  0  0
   -1.1499    0.9499    0.0000 C   0  0  0  0  0  0
   -0.7500    1.3500    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <NSC>
336628

>  <STRCTYPE>
K

>  <STRC>

$$$$$
337612
  Kekule  10110113582D

 26 30  0  0  0  0             11 V2000
   -4.2005    0.4320    0.0000 C   0  0  0  0  0  0
   -4.2005   -0.3279    0.0000 C   0  0  0  0  0  0
   -3.2355    1.3970    0.0000 C   0  0  0  0  0  0
   -3.1135   -1.4149    0.0000 C   0  0  0  0  0  0
   -2.3305    0.4920    0.0000 C   0  0  0  0  0  0
   -2.3305   -0.3179    0.0000 C   0  0  0  0  0  0
   -1.3305    1.5920    0.0000 C   0  0  0  0  0  0
   -1.3305    2.4040    0.0000 O   0  0  0  0  0  0
   -0.3345    0.5960    0.0000 C   0  0  0  0  0  0
   -0.3345   -0.3179    0.0000 C   0  0  0  0  0  0
    0.5494    1.6220    0.0000 C   0  0  0  0  0  0
    0.5604   -1.2129    0.0000 N   0  0  0  0  0  0
    0.5494    2.3150    0.0000 C   0  0  0  0  0  0
    1.5414    0.6300    0.0000 C   0  0  0  0  0  0
    1.5414   -0.2689    0.0000 C   0  0  0  0  0  0
    1.6284    3.3930    0.0000 C   0  0  0  0  0  0
    2.5714   -1.2989    0.0000 O   0  0  0  0  0  0
    2.4654    2.5560    0.0000 C   0  0  0  0  0  0
    2.4654    1.4860    0.0000 C   0  0  0  0  0  0
    0.5604   -2.4929    0.0000 C   0  0  0  0  0  0
    1.6904   -2.4929    0.0000 C   0  0  0  0  0  0
    2.3654   -1.3238    0.0000 C   0  0  0  0  0  0
    3.7154   -1.3238    0.0000 C   0  0  0  0  0  0
    4.3905   -2.4929    0.0000 C   0  0  0  0  0  0
    3.7154   -3.6620    0.0000 C   0  0  0  0  0  0
    2.3654   -3.6620    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  20
M  SBL   1  2  17  24
M  SMT   1 H2C
M  SBV   1  17    0.0000    1.2799
M  SBV   1  24    1.1299    0.0000
M  SAL   2  6  21  22  23  24  25  26
M  SBL   2  1  24
M  SMT   2 Ph
M  SBV   2  24   -1.1299    0.0000
M  END
>  <NSC>
337612

>  <STRCTYPE>
K

>  <STRC>

$$$$$
337766
  Kekule  10110113582D

 34 36  0  0  0  0             26 V2000
   -5.7969    0.1409    0.0000 C   0  0  0  0  0  0
   -5.7969   -0.6190    0.0000 C   0  0  0  0  0  0
   -4.8269    1.1109    0.0000 C   0  0  0  0  0  0
   -4.7100   -1.7060    0.0000 C   0  0  0  0  0  0
   -3.9269    0.2109    0.0000 C   0  0  0  0  0  0
   -3.9269   -0.5420    0.0000 C   0  0  0  0  0  0
   -2.8510    1.2869    0.0000 C   0  0  0  0  0  0
   -2.9059   -1.5640    0.0000 C   0  0  0  0  0  0
   -1.9009    0.3369    0.0000 C   0  0  0  0  0  0
   -1.9009   -0.5930    0.0000 C   0  0  0  0  0  0
   -1.9359   -2.4340    0.0000 N   0  0  0  0  0  0
   -1.8809    2.1319    0.0000 N   0  0  0  0  0  0
   -0.8609   -1.6340    0.0000 C   0  0  0  0  0  0
   -1.0470    1.3009    0.0000 C   0  0  0  0  0  0
   -0.0539   -0.8270    0.0000 C   0  0  0  0  0  0
   -0.0539    0.3079    0.0000 C   0  0  0  0  0  0
    0.5899    2.1319    0.0000 C   0  0  0  0  0  0
    0.5349   -2.4340    0.0000 C   0  0  0  0  0  0
    1.4879   -1.4800    0.0000 N   0  0  0  0  0  0
    1.4299    3.9539    0.0000 H   0  0  0  0  0  0
    1.4299    3.1319    0.0000 N   0  0  0  0  0  0
    1.5099    1.2119    0.0000 N   0  0  0  0  0  0
    1.3829   -3.2810    0.0000 N   0  0  0  0  0  0
    1.3829   -4.3110    0.0000 H   0  0  0  0  0  0
    2.3719    2.1899    0.0000 C   0  0  0  0  0  0
    2.3719    1.2119    0.0000 C   0  0  0  0  0  0
    2.2569   -3.2810    0.0000 C   0  0  0  0  0  0
    2.2569   -2.2490    0.0000 C   0  0  0  0  0  0
    3.9549    0.0209    0.0000 R   0  0  0  0  0  0
   -2.8510    2.1319    0.0000 C   0  0  0  0  0  0
   -2.9059   -2.4340    0.0000 C   0  0  0  0  0  0
   -0.9099    2.1319    0.0000 N   0  0  0  0  0  0
   -0.9649   -2.4340    0.0000 N   0  0  0  0  0  0
    5.9849   -0.2290    0.0000 Cl  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  2  0  0  0  0
 11 33  1  0  0  0  0
 12 30  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
A   29
2
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  30
M  SBL   1  2  10  18
M  SMT   1 HC
M  SBV   1  10    0.0000   -0.8449
M  SBV   1  18    0.9700    0.0000
M  SAL   2  1  31
M  SBL   2  2  12  16
M  SMT   2 HC
M  SBV   2  12    0.0000    0.8700
M  SBV   2  16    0.9700    0.0000
M  SAL   3  1  32
M  SBL   3  2  19  25
M  SMT   3 NH
M  SBV   3  19   -0.9709    0.0000
M  SBV   3  25    1.5000    0.0000
M  SAL   4  1  33
M  SBL   4  2  17  28
M  SMT   4 NH
M  SBV   4  17   -0.9709    0.0000
M  SBV   4  28    1.5000    0.0000
M  SAL   5  1  34
M  SMT   5 HCl
M  END
>  <NSC>
337766

>  <STRCTYPE>
K

>  <STRC>

$$$$$
337851
  Kekule  10110113582D

 53 59  0  0  0  0             43 V2000
   -9.5724   -5.3624    0.0000 O   0  0  0  0  0  0
   -6.1274   -0.7904    0.0000 O   0  0  0  0  0  0
   -5.0224   -2.7354    0.0000 C   0  0  0  0  0  0
   -5.0224   -4.0855    0.0000 H   0  0  0  0  0  0
   -3.8904   -2.1145    0.0000 H   0  0  0  0  0  0
   -2.7584   -2.7354    0.0000 C   0  0  0  0  0  0
   -2.7584   -4.0855    0.0000 H   0  0  0  0  0  0
   -1.6344   -0.7795    0.0000 C   0  0  0  0  0  0
    0.7195    0.5014    0.0000 O   0  0  0  0  0  0
    4.6195    0.5014    0.0000 S   0  0  0  0  0  0
    8.4615    0.5014    0.0000 N   0  0  0  0  0  0
    7.8074    3.8974    0.0000 C   0  0  0  0  0  0
    6.5005    3.8974    0.0000 C   0  0  0  0  0  0
    5.8464    2.7654    0.0000 C   0  0  0  0  0  0
    8.4615    2.7654    0.0000 C   0  0  0  0  0  0
    6.5005    1.6334    0.0000 C   0  0  0  0  0  0
    7.8074    1.6334    0.0000 C   0  0  0  0  0  0
    5.8464    0.5014    0.0000 C   0  0  0  0  0  0
    6.5005   -0.6304    0.0000 C   0  0  0  0  0  0
    5.8464   -1.7624    0.0000 C   0  0  0  0  0  0
    7.8074   -0.6304    0.0000 C   0  0  0  0  0  0
    8.4615   -1.7624    0.0000 C   0  0  0  0  0  0
    6.5005   -2.8945    0.0000 C   0  0  0  0  0  0
    7.8074   -2.8945    0.0000 C   0  0  0  0  0  0
   -2.7584   -1.4285    0.0000 C   0  0  0  0  0  0
   -3.8904   -0.7745    0.0000 C   0  0  0  0  0  0
   -5.0224   -1.4285    0.0000 C   0  0  0  0  0  0
   -0.5204   -1.4225    0.0000 C   0  0  0  0  0  0
   -0.5204   -2.7354    0.0000 C   0  0  0  0  0  0
   -3.8904   -3.3895    0.0000 C   0  0  0  0  0  0
   -6.1544   -3.3895    0.0000 C   0  0  0  0  0  0
   -7.2864   -2.7354    0.0000 C   0  0  0  0  0  0
   -8.4184   -3.3895    0.0000 C   0  0  0  0  0  0
   -8.4184   -4.6965    0.0000 C   0  0  0  0  0  0
   -6.1544   -4.6965    0.0000 C   0  0  0  0  0  0
   -3.8904   -4.6965    0.0000 C   0  0  0  0  0  0
   -7.2864   -5.3495    0.0000 C   0  0  0  0  0  0
   -5.0224   -5.3495    0.0000 C   0  0  0  0  0  0
   -6.1544   -2.1154    0.0000 C   0  0  0  0  0  0
   -2.7584   -0.1304    0.0000 C   0  0  0  0  0  0
   -1.6344    0.5014    0.0000 C   0  0  0  0  0  0
   -0.5086    1.1514    0.0000 O   0  0  0  0  0  0
   -0.5004    0.5014    0.0000 C   0  0  0  0  0  0
    0.4255   -0.7795    0.0000 O   0  0  0  0  0  0
    1.3695    0.5014    0.0000 C   0  0  0  0  0  0
    2.0194    1.6273    0.0000 O   0  0  0  0  0  0
    3.2495    0.5014    0.0000 C   0  0  0  0  0  0
    8.4635   -4.0305    0.0000 N   0  0  0  0  0  0
    9.7634   -4.0303    0.0000 C   0  0  0  0  0  0
    7.8135   -5.1563    0.0000 C   0  0  0  0  0  0
    8.4414    4.9955    0.0000 N   0  0  0  0  0  0
    9.7414    4.9954    0.0000 C   0  0  0  0  0  0
    7.7915    6.1213    0.0000 C   0  0  0  0  0  0
  1 34  2  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  3 30  1  0  0  0  0
 30  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6 25  1  0  0  0  0
  6 30  1  0  0  0  0
  6 29  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  8 41  1  1  0  0  0
  8 44  1  0  0  0  0
  9 43  1  0  0  0  0
  9 45  1  0  0  0  0
 10 18  1  0  0  0  0
 10 47  1  0  0  0  0
 11 21  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  1  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 39  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 38  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  39
M  SBL   1  1  45
M  SMT   1 Me
M  SBV   1  45    0.0000   -1.2740
M  SAL   2  1  40
M  SBL   2  1  39
M  SMT   2 Me
M  SBV   2  39    0.0000   -1.2980
M  SAL   3  2  41  42
M  SBL   3  2  14  53
M  SMT   3 CO
M  SBV   3  14    0.0000   -1.2809
M  SBV   3  53    1.1340    0.0000
M  SAL   4  1  43
M  SBL   4  2  16  53
M  SMT   4 CH2
M  SBV   4  16    1.2200    0.0000
M  SBV   4  53   -1.1340    0.0000
M  SAL   5  1  44
M  SBL   5  1  15
M  SMT   5 OH
M  SBV   5  15   -2.0599    0.0000
M  SAL   6  2  45  46
M  SBL   6  2  17  55
M  SMT   6 C(O)
M  SBV   6  17   -0.6499    0.0000
M  SBV   6  55    1.8799    0.0000
M  SAL   7  1  47
M  SBL   7  2  19  55
M  SMT   7 CH2
M  SBV   7  19    1.3700    0.0000
M  SBV   7  55   -1.8799    0.0000
M  SAL   8  3  48  49  50
M  SBL   8  1  37
M  SMT   8 NMe2
M  SBV   8  37   -0.6560    1.1360
M  SAL   9  3  51  52  53
M  SBL   9  1  24
M  SMT   9 NMe2
M  SBV   9  24   -0.6340   -1.0980
M  END
>  <NSC>
337851

>  <STRCTYPE>
K

>  <STRC>

$$$$$
338259
  Kekule  10110113582D

 21 24  0  0  0  0              8 V2000
   -3.7884   -0.7970    0.0000 O   0  0  0  0  0  0
   -3.0284   -3.5549    0.0000 Cl  0  5  0  0  0  0
   -2.8174    0.8339    0.0000 O   0  0  0  0  0  0
    1.9155   -0.7970    0.0000 N   0  3  0  0  0  0
    1.9115    2.5149    0.0000 C   0  0  0  0  0  0
    0.9575    1.9639    0.0000 C   0  0  0  0  0  0
    2.8655    1.9639    0.0000 C   0  0  0  0  0  0
    0.9575    0.8629    0.0000 C   0  0  0  0  0  0
    2.8655    0.8629    0.0000 C   0  0  0  0  0  0
    0.0075    0.3039    0.0000 C   0  0  0  0  0  0
   -0.9464    0.8549    0.0000 C   0  0  0  0  0  0
   -1.9004    0.3039    0.0000 C   0  0  0  0  0  0
    1.9115    0.3119    0.0000 C   0  0  0  0  0  0
    3.7985    0.3239    0.0000 C   0  0  0  0  0  0
   -1.9004   -0.7970    0.0000 C   0  0  0  0  0  0
    0.0075   -0.7970    0.0000 C   0  0  0  0  0  0
    3.7985   -0.7970    0.0000 C   0  0  0  0  0  0
   -0.9464   -1.3479    0.0000 C   0  0  0  0  0  0
    0.9615   -1.3479    0.0000 C   0  0  0  0  0  0
   -3.7884    0.2729    0.0000 C   0  0  0  0  0  0
    1.9115    3.5149    0.0000 O   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   2  -1
M  CHG  1   4   1
M  STY  1   1 SUP
M  SAL   1  1  21
M  SBL   1  1  10
M  SMT   1 OH
M  SBV   1  10    0.0000   -1.0000
M  END
>  <NSC>
338259

>  <STRCTYPE>
K

>  <STRC>

$$$$$
338720
  Kekule  10110113582D

 16 16  0  0  0  0             10 V2000
   -2.3689    2.5399    0.0000 Cl  0  0  0  0  0  0
   -2.4749    1.0939    0.0000 Cl  0  0  0  0  0  0
   -1.6989    1.8700    0.0000 C   0  0  0  0  0  0
   -1.2469   -0.8920    0.0000 Cl  0  0  0  0  0  0
   -1.1369    2.8439    0.0000 Cl  0  0  0  0  0  0
   -0.4659    0.6369    0.0000 C   0  0  0  0  0  0
   -0.4659   -0.1110    0.0000 C   0  0  0  0  0  0
    0.0970    1.6119    0.0000 N   0  0  0  0  0  0
    0.2310   -1.0399    0.0000 C   0  0  0  0  0  0
    0.2310   -1.7999    0.0000 O   0  0  0  0  0  0
    1.0210    0.5699    0.0000 C   0  0  0  0  0  0
    1.0210   -0.1149    0.0000 C   0  0  0  0  0  0
    1.6189    1.6050    0.0000 O   0  0  0  0  0  0
    1.9359   -1.0299    0.0000 Cl  0  0  0  0  0  0
    0.2310   -2.5899    0.0000 C   0  0  0  0  0  0
    2.4389    1.6050    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  15
M  SBL   1  1  12
M  SMT   1 Me
M  SBV   1  12    0.0000    0.7899
M  SAL   2  1  16
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16   -0.8199    0.0000
M  END
>  <NSC>
338720

>  <STRCTYPE>
K

>  <STRC>

$$$$$
339004
  Kekule  10110113582D

 22 24  0  0  0  0             11 V2000
   -2.9600   -0.7049    0.0000 C   0  0  0  0  0  0
   -2.2799    0.1349    0.0000 C   0  0  0  0  0  0
   -2.2200   -1.4950    0.0000 C   0  0  0  0  0  0
   -1.4299    0.1349    0.0000 C   0  0  0  0  0  0
   -1.1449   -1.4950    0.0000 C   0  0  0  0  0  0
   -0.6720   -0.6750    0.0000 C   0  0  0  0  0  0
    0.0700   -0.6750    0.0000 S   0  0  0  0  0  0
    0.0700   -1.5449    0.0000 O   0  0  0  0  0  0
    0.0700    0.0350    0.0000 O   0  0  0  0  0  0
    1.8199   -0.6750    0.0000 C   0  0  0  0  0  0
    1.8199   -0.0599    0.0000 C   0  0  0  0  0  0
    2.6099    0.9350    0.0000 N   0  0  0  0  0  0
    2.8260   -1.6349    0.0000 N   0  0  0  0  0  0
    3.3799   -0.6750    0.0000 C   0  0  0  0  0  0
    3.3799   -0.0130    0.0000 C   0  0  0  0  0  0
    4.2999   -1.5949    0.0000 C   0  0  0  0  0  0
    3.9970    1.0559    0.0000 C   0  0  0  0  0  0
    3.9970    1.7179    0.0000 Cl  0  0  0  0  0  0
    4.8899   -0.7749    0.0000 C   0  0  0  0  0  0
    4.8899    0.0649    0.0000 C   0  0  0  0  0  0
   -4.0999   -0.7049    0.0000 N   0  0  0  0  0  0
    0.9199   -0.6750    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  21
M  SBL   1  1   3
M  SMT   1 H2N
M  SBV   1   3    1.1399    0.0000
M  SAL   2  1  22
M  SBL   2  2  11  14
M  SMT   2 NH
M  SBV   2  11   -0.8499    0.0000
M  SBV   2  14    0.8999    0.0000
M  END
>  <NSC>
339004

>  <STRCTYPE>
K

>  <STRC>

$$$$$
343513
  Kekule  10110113582D

 27 29  0  0  0  0             17 V2000
   -7.6240   -0.1599    0.0000 F   0  0  0  0  0  0
   -6.5640   -0.1599    0.0000 C   0  0  0  0  0  0
   -5.7540    0.8399    0.0000 C   0  0  0  0  0  0
   -5.6840   -1.1000    0.0000 C   0  0  0  0  0  0
   -4.7540    0.8399    0.0000 C   0  0  0  0  0  0
   -4.6840   -1.1000    0.0000 C   0  0  0  0  0  0
   -3.8440   -0.0599    0.0000 C   0  0  0  0  0  0
   -1.4310   -0.0599    0.0000 C   0  0  0  0  0  0
   -0.5310   -0.9599    0.0000 C   0  0  0  0  0  0
   -0.5910    0.9099    0.0000 C   0  0  0  0  0  0
    0.4690   -0.9599    0.0000 C   0  0  0  0  0  0
    0.3799    0.9099    0.0000 C   0  0  0  0  0  0
    1.2890    0.0000    0.0000 N   0  0  0  0  0  0
    4.5299    0.8499    0.0000 O   0  0  0  0  0  0
    4.5299    0.0000    0.0000 C   0  0  0  0  0  0
    5.6299    0.0000    0.0000 C   0  0  0  0  0  0
    6.5000   -0.9399    0.0000 C   0  0  0  0  0  0
    6.4400    1.0000    0.0000 C   0  0  0  0  0  0
    7.5000   -0.9399    0.0000 C   0  0  0  0  0  0
    7.4400    1.0000    0.0000 C   0  0  0  0  0  0
    8.3400    0.0999    0.0000 C   0  0  0  0  0  0
    9.2529    0.0999    0.0000 F   0  0  0  0  0  0
   -2.9610   -0.0599    0.0000 C   0  0  0  0  0  0
   -2.9610   -1.0900    0.0000 O   0  0  0  0  0  0
    2.0999    0.0000    0.0000 C   0  0  0  0  0  0
    2.7399    1.1085    0.0000 C   0  0  0  0  0  0
    4.0199    1.1085    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  23
M  SBL   1  3   8  11  27
M  SMT   1 CH
M  SBV   1   8   -0.8829    0.0000
M  SBV   1  11    1.5299    0.0000
M  SBV   1  27    0.0000   -1.0299
M  SAL   2  1  24
M  SBL   2  1  27
M  SMT   2 OH
M  SBV   2  27    0.0000    1.0299
M  SAL   3  3  25  26  27
M  SBL   3  2  16  19
M  SMT   3 (CH2)3
M  SBV   3  16   -0.8109    0.0000
M  SBV   3  19    0.5100   -1.1085
M  END
>  <NSC>
343513

>  <STRCTYPE>
K

>  <STRC>

$$$$$
345081
  Kekule  10110113582D

 25 27  0  0  0  0             26 V2000
   -4.3440   -0.9120    0.0000 O   0  0  0  0  0  0
   -4.3440   -1.7080    0.0000 C   0  0  0  0  0  0
   -3.3150   -2.6080    0.0000 C   0  0  0  0  0  0
   -2.6540    1.8299    0.0000 O   0  0  0  0  0  0
   -2.7640   -0.9120    0.0000 C   0  0  0  0  0  0
   -2.7640   -1.6530    0.0000 C   0  0  0  0  0  0
   -1.8940    1.8299    0.0000 P   0  0  0  0  0  0
   -1.8940    0.9899    0.0000 O   0  0  0  0  0  0
   -1.8940   -0.0720    0.0000 C   0  0  0  0  0  0
   -1.7240   -2.6089    0.0000 C   0  0  0  0  0  0
   -1.1840   -1.0220    0.0000 C   0  0  0  0  0  0
   -1.1840   -1.6739    0.0000 C   0  0  0  0  0  0
   -0.5540    0.0700    0.0000 O   0  0  0  0  0  0
   -0.2040   -2.6020    0.0000 C   0  0  0  0  0  0
    0.2789    1.8299    0.0000 N   0  0  0  0  0  0
    0.4059   -0.9420    0.0000 C   0  0  0  0  0  0
    0.4059   -1.7820    0.0000 C   0  0  0  0  0  0
    1.2259   -0.9420    0.0000 O   0  0  0  0  0  0
    3.4889    0.9819    0.0000 Cl  0  0  0  0  0  0
    4.2439    1.8299    0.0000 Cl  0  0  0  0  0  0
   -1.8940    2.5699    0.0000 N   0  0  0  0  0  0
    0.7689    0.9819    0.0000 C   0  0  0  0  0  0
    0.9439    1.8299    0.0000 C   0  0  0  0  0  0
    1.7689    0.9819    0.0000 C   0  0  0  0  0  0
    2.5239    1.8299    0.0000 C   0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  21
M  SBL   1  1  11
M  SMT   1 NH2
M  SBV   1  11    0.0000   -0.7400
M  SAL   2  1  22
M  SBL   2  2  20  26
M  SMT   2 H2C
M  SBV   2  20   -0.4899    0.8479
M  SBV   2  26    1.0000    0.0000
M  SAL   3  1  23
M  SBL   3  2  21  27
M  SMT   3 CH2
M  SBV   3  21   -0.6649    0.0000
M  SBV   3  27    1.5799    0.0000
M  SAL   4  1  24
M  SBL   4  2  24  26
M  SMT   4 CH2
M  SBV   4  24    1.7199    0.0000
M  SBV   4  26   -1.0000    0.0000
M  SAL   5  1  25
M  SBL   5  2  25  27
M  SMT   5 CH2
M  SBV   5  25    1.7199    0.0000
M  SBV   5  27   -1.5799    0.0000
M  END
>  <NSC>
345081

>  <STRCTYPE>
K

>  <STRC>

$$$$$
345647
  Kekule  10110113582D

 40 45  0  0  0  0             43 V2000
   -2.1624    1.9839    0.0000 C   0  0  0  0  0  0
   -2.1624    1.1639    0.0000 C   0  0  0  0  0  0
   -2.2174   -1.1660    0.0000 C   0  0  0  0  0  0
   -2.2174   -1.9559    0.0000 C   0  0  0  0  0  0
   -1.3724    2.7739    0.0000 C   0  0  0  0  0  0
   -1.3574    0.3589    0.0000 C   0  0  0  0  0  0
   -1.3574   -0.3060    0.0000 C   0  0  0  0  0  0
   -1.4275   -2.7460    0.0000 C   0  0  0  0  0  0
   -0.6024    1.1639    0.0000 C   0  0  0  0  0  0
   -0.5535   -1.1100    0.0000 C   0  0  0  0  0  0
   -0.5535   -1.8539    0.0000 C   0  0  0  0  0  0
   -0.6024    2.0039    0.0000 C   0  0  0  0  0  0
    0.2005    0.3609    0.0000 C   0  0  0  0  0  0
    0.1875    2.7739    0.0000 C   0  0  0  0  0  0
    0.1285   -0.3420    0.0000 C   0  0  0  0  0  0
    0.2624   -2.6689    0.0000 C   0  0  0  0  0  0
    0.9524   -1.1660    0.0000 C   0  0  0  0  0  0
    0.9524   -1.9789    0.0000 C   0  0  0  0  0  0
    1.0224    1.9389    0.0000 C   0  0  0  0  0  0
    1.0224    1.1829    0.0000 C   0  0  0  0  0  0
    1.9304    0.2759    0.0000 O   0  0  0  0  0  0
    1.7674    2.7539    0.0000 C   0  0  0  0  0  0
    1.7424   -2.7689    0.0000 C   0  0  0  0  0  0
    1.7674    3.4359    0.0000 O   0  0  0  0  0  0
    1.7424   -3.5389    0.0000 O   0  0  0  0  0  0
    1.6974   -0.3510    0.0000 O   0  0  0  0  0  0
    2.5325   -1.1859    0.0000 C   0  0  0  0  0  0
    2.5574    1.1639    0.0000 C   0  0  0  0  0  0
    2.5325   -1.8480    0.0000 C   0  0  0  0  0  0
    2.5574    1.9639    0.0000 C   0  0  0  0  0  0
   -3.0734    0.2529    0.0000 O   0  0  0  0  0  0
   -3.0674   -0.3160    0.0000 O   0  0  0  0  0  0
   -1.3724    3.4389    0.0000 O   0  0  0  0  0  0
   -1.4275   -3.5360    0.0000 O   0  0  0  0  0  0
    0.1875    3.4369    0.0000 O   0  0  0  0  0  0
    0.2624   -3.4389    0.0000 O   0  0  0  0  0  0
    3.1274    2.9499    0.0000 C   0  0  0  0  0  0
    3.3774   -2.6930    0.0000 C   0  0  0  0  0  0
    3.1054   -0.1939    0.0000 C   0  0  0  0  0  0
    3.4024    0.3189    0.0000 C   0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 29  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  1  0  0  0  0
 28 40  1  0  0  0  0
 29 38  1  0  0  0  0
 30 37  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  2   9 SUP  10 SUP
M  SAL   1  1  31
M  SBL   1  1   4
M  SMT   1 HO
M  SBV   1   4    0.9109    0.9110
M  SAL   2  1  32
M  SBL   2  1   7
M  SMT   2 HO
M  SBV   2   7    0.8499   -0.8499
M  SAL   3  1  33
M  SBL   3  1  10
M  SMT   3 OH
M  SBV   3  10    0.0000   -0.6649
M  SAL   4  1  34
M  SBL   4  1  15
M  SMT   4 OH
M  SBV   4  15    0.0000    0.7899
M  SAL   5  1  35
M  SBL   5  1  24
M  SMT   5 OH
M  SBV   5  24    0.0000   -0.6629
M  SAL   6  1  36
M  SBL   6  1  27
M  SMT   6 OH
M  SBV   6  27    0.0000    0.7699
M  SAL   7  1  37
M  SBL   7  1  45
M  SMT   7 Me
M  SBV   7  45   -0.5699   -0.9859
M  SAL   8  1  38
M  SBL   8  1  44
M  SMT   8 Me
M  SBV   8  44   -0.8449    0.8449
M  SAL   9  1  39
M  SBL   9  1  41
M  SMT   9 Me
M  SBV   9  41   -0.5729   -0.9920
M  SAL  10  1  40
M  SBL  10  1  43
M  SMT  10 Me
M  SBV  10  43   -0.8449    0.8449
M  END
>  <NSC>
345647

>  <STRCTYPE>
K

>  <STRC>

$$$$$
347466
  Kekule  10110113582D

  6  3  0  0  0  0             12 V2000
   -2.1449    0.2699    0.0000 O   0  0  0  0  0  0
   -2.1449   -0.5799    0.0000 Se  0  0  0  0  0  0
    1.5149    0.0499    0.0000 R   0  0  0  0  0  0
    3.7049   -0.1999    0.0000 Na  0  0  0  0  0  0
   -3.1749   -0.5799    0.0000 O   0  0  0  0  0  0
   -0.6750   -0.5799    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
A    3
2
M  STY  2   1 SUP   2 SUP
M  SAL   1  1   5
M  SBL   1  1   2
M  SMT   1 HO
M  SBV   1   2    1.0299    0.0000
M  SAL   2  1   6
M  SBL   2  1   3
M  SMT   2 OH
M  SBV   2   3   -1.4699    0.0000
M  END
>  <NSC>
347466

>  <STRCTYPE>
K

>  <STRC>

$$$$$
349156
  Kekule  10110113582D

 26 28  0  0  0  0             29 V2000
   -2.8515   -0.0775    0.0000 O   0  0  0  0  0  0
   -0.7024   -2.7834    0.0000 R   0  0  0  0  0  0
   -2.1575    1.1234    0.0000 O   0  0  0  0  0  0
    0.6194   -1.3544    0.0000 O   0  0  0  0  0  0
    1.3135    1.4795    0.0000 H   0  0  0  0  0  0
    1.3135    2.3344    0.0000 C   0  0  0  0  0  0
    0.6194    1.9335    0.0000 C   0  0  0  0  0  0
    2.0164    1.9335    0.0000 C   0  0  0  0  0  0
    0.6194    1.1284    0.0000 C   0  0  0  0  0  0
    2.0164    1.1234    0.0000 C   0  0  0  0  0  0
    1.3135    0.7235    0.0000 C   0  0  0  0  0  0
   -0.0745    0.7235    0.0000 C   0  0  0  0  0  0
   -0.7685    1.1234    0.0000 C   0  0  0  0  0  0
   -1.4715    0.7235    0.0000 C   0  0  0  0  0  0
   -0.0745   -0.0775    0.0000 C   0  0  0  0  0  0
   -1.4715   -0.0775    0.0000 C   0  0  0  0  0  0
    0.6194    0.5495    0.0000 H   0  0  0  0  0  0
    0.6194   -0.4785    0.0000 C   0  0  0  0  0  0
   -0.7685   -0.4864    0.0000 C   0  0  0  0  0  0
   -2.8515    0.7235    0.0000 C   0  0  0  0  0  0
   -0.7685   -1.3544    0.0000 O   0  0  0  0  0  0
   -0.1815    2.4324    0.0000 O   0  0  0  0  0  0
    1.3135   -0.0775    0.0000 N   0  0  0  0  0  0
    1.3135    3.0954    0.0000 O   0  0  0  0  0  0
    2.7555    0.6964    0.0000 O   0  0  0  0  0  0
    2.7284    2.3434    0.0000 O   0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
 11  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 10 25  1  1  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
A    2
\NPancratistatin
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  21
M  SBL   1  1  28
M  SMT   1 OH
M  SBV   1  28    0.0000    0.8679
M  SAL   2  1  22
M  SBL   2  1  11
M  SMT   2 HO
M  SBV   2  11    0.8010   -0.4989
M  SAL   3  1  23
M  SBL   3  2  19  27
M  SMT   3 NH
M  SBV   3  19    0.0000    0.8010
M  SBV   3  27   -0.6940   -0.4010
M  SAL   4  1  24
M  SBL   4  1   9
M  SMT   4 OH
M  SBV   4   9    0.0000   -0.7610
M  SAL   5  1  25
M  SBL   5  1  18
M  SMT   5 OH
M  SBV   5  18   -0.7390    0.4270
M  SAL   6  1  26
M  SBL   6  1  13
M  SMT   6 OH
M  SBV   6  13   -0.7120   -0.4099
M  END
>  <NSC>
349156

>  <STRCTYPE>
K

>  <STRC>

$$$$$
352876
  Kekule  10110113582D

 27 29  0  0  0  0             38 V2000
   -4.4049    3.0950    0.0000 C   0  0  0  0  0  0
   -3.6250    4.1849    0.0000 O   0  0  0  0  0  0
   -3.5950    2.2849    0.0000 O   0  0  0  0  0  0
   -2.7549    3.0950    0.0000 C   0  0  0  0  0  0
   -2.6549    2.3150    0.0000 C   0  0  0  0  0  0
   -2.2549   -1.4649    0.0000 O   0  0  0  0  0  0
   -1.7249    4.2149    0.0000 C   0  0  0  0  0  0
   -1.5949    1.2450    0.0000 C   0  0  0  0  0  0
   -0.8750    3.2149    0.0000 C   0  0  0  0  0  0
   -0.7249    2.3450    0.0000 C   0  0  0  0  0  0
   -0.8750   -0.7149    0.0000 C   0  0  0  0  0  0
   -0.7849   -1.4349    0.0000 C   0  0  0  0  0  0
    0.0949    3.2149    0.0000 O   0  0  0  0  0  0
    0.1550    0.4650    0.0000 C   0  0  0  0  0  0
    0.0649   -2.5049    0.0000 C   0  0  0  0  0  0
    0.0649   -3.4349    0.0000 O   0  0  0  0  0  0
    0.9950   -0.5649    0.0000 C   0  0  0  0  0  0
    0.9950   -1.4649    0.0000 C   0  0  0  0  0  0
    1.9649   -1.4649    0.0000 O   0  0  0  0  0  0
   -3.3149   -1.4649    0.0000 C   0  0  0  0  0  0
    0.0649    1.3450    0.0000 C   0  0  0  0  0  0
    0.0649   -4.3750    0.0000 C   0  0  0  0  0  0
    1.0649    3.2149    0.0000 C   0  0  0  0  0  0
    1.0649    1.3450    0.0000 C   0  0  0  0  0  0
    2.9349   -1.4649    0.0000 C   0  0  0  0  0  0
    2.9349    3.2149    0.0000 C   0  0  0  0  0  0
    4.8150    3.2149    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  1  20
M  SBL   1  1   9
M  SMT   1 Me
M  SBV   1   9    1.0599    0.0000
M  SAL   2  1  21
M  SBL   2  3  14  20  27
M  SMT   2 HC
M  SBV   2  14   -0.7899    1.0000
M  SBV   2  20    0.0899   -0.8799
M  SBV   2  27    1.0000    0.0000
M  SAL   3  1  22
M  SBL   3  1  23
M  SMT   3 Me
M  SBV   3  23    0.0000    0.9399
M  SAL   4  1  23
M  SBL   4  2  18  28
M  SMT   4 CH2
M  SBV   4  18   -0.9699    0.0000
M  SBV   4  28    1.8700    0.0000
M  SAL   5  1  24
M  SBL   5  1  27
M  SMT   5 CH3
M  SBV   5  27   -1.0000    0.0000
M  SAL   6  1  25
M  SBL   6  1  26
M  SMT   6 Me
M  SBV   6  26   -0.9699    0.0000
M  SAL   7  1  26
M  SBL   7  2  28  29
M  SMT   7 CH2
M  SBV   7  28   -1.8700    0.0000
M  SBV   7  29    1.8799    0.0000
M  SAL   8  1  27
M  SBL   8  1  29
M  SMT   8 OH
M  SBV   8  29   -1.8799    0.0000
M  END
>  <NSC>
352876

>  <STRCTYPE>
K

>  <STRC>

$$$$$
352890
  Kekule  10110113582D

 21 22  0  0  0  0             25 V2000
   -2.9949    2.5650    0.0000 N   0  0  0  0  0  0
   -2.8750    1.8149    0.0000 C   0  0  0  0  0  0
   -1.8449    0.7849    0.0000 N   0  0  0  0  0  0
   -2.0650   -3.0649    0.0000 C   0  0  0  0  0  0
   -2.0650   -3.8149    0.0000 C   0  0  0  0  0  0
   -1.9649    3.7549    0.0000 C   0  0  0  0  0  0
   -1.1250    1.8149    0.0000 C   0  0  0  0  0  0
   -1.0649   -1.9049    0.0000 O   0  0  0  0  0  0
   -1.1250    2.6250    0.0000 C   0  0  0  0  0  0
   -0.1850   -2.9049    0.0000 C   0  0  0  0  0  0
   -0.1850   -3.8149    0.0000 C   0  0  0  0  0  0
   -0.1850    1.8149    0.0000 C   0  0  0  0  0  0
   -0.1250    3.7149    0.0000 N   0  0  0  0  0  0
    0.7149    4.5650    0.0000 H   0  0  0  0  0  0
    0.7849    2.7849    0.0000 C   0  0  0  0  0  0
   -3.0950   -0.5349    0.0000 O   0  0  0  0  0  0
   -2.0650   -4.8449    0.0000 O   0  0  0  0  0  0
   -2.0650    4.5349    0.0000 N   0  0  0  0  0  0
   -1.9950   -0.5349    0.0000 C   0  0  0  0  0  0
   -0.1850   -4.8449    0.0000 O   0  0  0  0  0  0
    3.6250   -0.1550    0.0000 Cl  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  16
M  SBL   1  1  22
M  SMT   1 HO
M  SBV   1  22    1.1000    0.0000
M  SAL   2  1  17
M  SBL   2  1   9
M  SMT   2 HO
M  SBV   2   9    0.0000    1.0299
M  SAL   3  1  18
M  SBL   3  1  11
M  SMT   3 NH2
M  SBV   3  11    0.0999   -0.7799
M  SAL   4  1  19
M  SBL   4  2   7  22
M  SMT   4 CH2
M  SBV   4   7   -0.0700   -2.5299
M  SBV   4  22   -1.1000    0.0000
M  SAL   5  1  20
M  SBL   5  1  18
M  SMT   5 OH
M  SBV   5  18    0.0000    1.0299
M  SAL   6  1  21
M  SMT   6 HCl
M  END
>  <NSC>
352890

>  <STRCTYPE>
K

>  <STRC>

$$$$$
356207
  Kekule  10110113582D

 55 57  0  0  0  0              1 V2000
   -1.1499    1.9499    0.0000 C   0  0  0  0  0  0
   -0.3499    1.9499    0.0000 O   0  0  0  0  0  0
    0.0499    2.3499    0.0000 C   0  0  0  0  0  0
   -0.3499    2.7500    0.0000 C   0  0  0  0  0  0
   -1.1499    2.7500    0.0000 C   0  0  0  0  0  0
   -1.1499    3.1499    0.0000 O   0  0  0  0  0  0
   -1.1499    3.5499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.7500    0.0000 O   0  0  0  0  0  0
   -1.1499    2.3499    0.0000 C   0  0  0  0  0  0
   -1.5499    2.3499    0.0000 C   0  0  0  0  0  0
   -1.5499    1.5499    0.0000 C   0  0  0  0  0  0
   -1.1499    1.1499    0.0000 C   0  0  0  0  0  0
   -1.9499    1.1499    0.0000 O   0  0  0  0  0  0
   -2.3499    1.5499    0.0000 C   0  0  0  0  0  0
   -2.3499    1.9499    0.0000 O   0  0  0  0  0  0
   -2.7500    1.1499    0.0000 C   0  0  0  0  0  0
   -2.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -3.1499    1.5499    0.0000 C   0  0  0  0  0  0
   -3.5499    1.1499    0.0000 C   0  0  0  0  0  0
    0.8499   -0.4499    0.0000 O   0  0  0  0  0  0
    0.0499   -0.4499    0.0000 C   0  0  0  0  0  0
   -0.3499   -0.0499    0.0000 C   0  0  0  0  0  0
    0.0499    0.3499    0.0000 C   0  0  0  0  0  0
    0.8499    0.3499    0.0000 C   0  0  0  0  0  0
    1.2500   -0.0499    0.0000 C   0  0  0  0  0  0
    0.0499    0.7500    0.0000 O   0  0  0  0  0  0
    1.2500    0.3499    0.0000 C   0  0  0  0  0  0
    1.6499    0.7500    0.0000 O   0  0  0  0  0  0
    2.0499    0.3499    0.0000 C   0  0  0  0  0  0
    2.0499   -0.0499    0.0000 O   0  0  0  0  0  0
    2.4500    0.7500    0.0000 C   0  0  0  0  0  0
    0.8499    0.7500    0.0000 O   0  0  0  0  0  0
    0.0499   -0.8499    0.0000 C   0  0  0  0  0  0
   -0.3499    0.3499    0.0000 O   0  0  0  0  0  0
   -0.3499   -1.2500    0.0000 C   0  0  0  0  0  0
   -0.3499   -1.6499    0.0000 C   0  0  0  0  0  0
    0.0499   -2.0499    0.0000 C   0  0  0  0  0  0
    0.4499   -1.6499    0.0000 C   0  0  0  0  0  0
    0.4499   -1.2500    0.0000 C   0  0  0  0  0  0
    0.0499   -2.4500    0.0000 N   0  0  0  0  0  0
    0.8499   -2.0499    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.8499    0.0000 O   0  0  0  0  0  0
   -0.7500   -2.0499    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.4500    0.0000 O   0  0  0  0  0  0
   -1.1499   -1.6499    0.0000 O   0  0  0  0  0  0
    1.2500    1.5499    0.0000 C   0  0  0  0  0  0
    1.2500    1.9499    0.0000 C   0  0  0  0  0  0
    1.6499    1.5499    0.0000 N   0  0  0  0  0  0
    2.0499    1.5499    0.0000 C   0  0  0  0  0  0
    2.4500    1.5499    0.0000 S   0  0  0  0  0  0
    1.6499    1.9499    0.0000 C   0  0  0  0  0  0
    0.8499    1.9499    0.0000 H   0  0  0  0  0  0
    0.8499    1.1499    0.0000 C   0  0  0  0  0  0
    0.4499    1.1499    0.0000 O   0  0  0  0  0  0
    0.0499   -1.2500    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 33 55  1  1  0  0  0
 35 36  1  0  0  0  0
 35 42  2  0  0  0  0
 36 37  2  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 53  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  2  0  0  0  0
 53 54  2  0  0  0  0
M  END
>  <NSC>
356207

>  <STRCTYPE>
K

>  <STRC>

$$$$$
400944
  Kekule  10110113582D

 12 13  0  0  0  0              1 V2000
   -1.6150   -0.3649    0.0000 O   0  0  0  0  0  0
   -0.3549   -1.0950    0.0000 O   0  0  0  0  0  0
    0.8849    1.1150    0.0000 N   0  0  0  0  0  0
   -0.3549    1.1150    0.0000 C   0  0  0  0  0  0
    0.2849    0.7450    0.0000 C   0  0  0  0  0  0
   -0.9849    0.7450    0.0000 C   0  0  0  0  0  0
    0.2849   -0.0149    0.0000 C   0  0  0  0  0  0
   -0.9849   -0.0149    0.0000 C   0  0  0  0  0  0
    0.9149   -0.3649    0.0000 C   0  0  0  0  0  0
    1.5449    0.7450    0.0000 C   0  0  0  0  0  0
    1.5449    0.0049    0.0000 C   0  0  0  0  0  0
   -0.3549   -0.3649    0.0000 C   0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <NSC>
400944

>  <STRCTYPE>
K

>  <STRC>

$$$$$
400978
  Kekule  10110113582D

 19 21  0  0  0  0             26 V2000
   -0.5739    1.4555    0.0000 O   0  0  0  0  0  0
    1.1649   -1.0504    0.0000 H   0  0  0  0  0  0
   -0.5739    0.7655    0.0000 C   0  0  0  0  0  0
    0.0620    0.3985    0.0000 C   0  0  0  0  0  0
    1.3560    0.3755    0.0000 C   0  0  0  0  0  0
    0.6960    0.7655    0.0000 C   0  0  0  0  0  0
   -1.2099    0.3985    0.0000 C   0  0  0  0  0  0
    1.3560   -0.3364    0.0000 C   0  0  0  0  0  0
    0.0620   -0.3364    0.0000 C   0  0  0  0  0  0
   -1.2099   -0.3364    0.0000 C   0  0  0  0  0  0
   -0.5739   -0.7035    0.0000 C   0  0  0  0  0  0
   -1.5739   -0.9744    0.0000 C   0  0  0  0  0  0
   -1.9439   -0.3364    0.0000 C   0  0  0  0  0  0
   -2.0059    0.8575    0.0000 C   0  0  0  0  0  0
   -1.2099    1.0855    0.0000 O   0  0  0  0  0  0
   -0.5739   -1.5044    0.0000 C   0  0  0  0  0  0
    1.3560    1.0855    0.0000 C   0  0  0  0  0  0
    1.8960   -0.8764    0.0000 O   0  0  0  0  0  0
    1.9739    0.7315    0.0000 C   0  0  0  0  0  0
  1  3  2  0  0  0  0
  8  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  14
M  SBL   1  1  12
M  SMT   1 Me
M  SBV   1  12    0.7960   -0.4590
M  SAL   2  1  15
M  SBL   2  1  13
M  SMT   2 HO
M  SBV   2  13    0.0000   -0.6869
M  SAL   3  1  16
M  SBL   3  1  20
M  SMT   3 Me
M  SBV   3  20    0.0000    0.8009
M  SAL   4  1  17
M  SBL   4  1   9
M  SMT   4 Me
M  SBV   4   9    0.0000   -0.7099
M  SAL   5  1  18
M  SBL   5  1  15
M  SMT   5 OH
M  SBV   5  15   -0.5399    0.5399
M  SAL   6  1  19
M  SBL   6  1  10
M  SMT   6 Me
M  SBV   6  10   -0.6179   -0.3559
M  END
>  <NSC>
400978

>  <STRCTYPE>
K

>  <STRC>

$$$$$
403148
  Kekule  10110113582D

 31 35  0  0  0  0             14 V2000
   -2.8374    1.1379    0.0000 O   0  0  0  0  0  0
   -2.1875    2.2749    0.0000 O   0  0  0  0  0  0
    0.9685    2.5649    0.0000 H   0  0  0  0  0  0
    0.9685    0.3749    0.0000 H   0  0  0  0  0  0
    2.2224    1.8549    0.0000 O   0  0  0  0  0  0
    2.7674    0.5929    0.0000 O   0  0  0  0  0  0
    1.5924    2.2449    0.0000 C   0  0  0  0  0  0
    0.9685    1.8749    0.0000 C   0  0  0  0  0  0
    0.3305    2.2429    0.0000 C   0  0  0  0  0  0
   -0.3075    1.8749    0.0000 C   0  0  0  0  0  0
   -0.9454    2.2429    0.0000 C   0  0  0  0  0  0
   -1.5835    1.8749    0.0000 C   0  0  0  0  0  0
    0.9685    1.1379    0.0000 C   0  0  0  0  0  0
   -0.3075    1.1379    0.0000 C   0  0  0  0  0  0
   -1.5835    1.1379    0.0000 C   0  0  0  0  0  0
    0.3305    0.7699    0.0000 C   0  0  0  0  0  0
    2.2224    1.1379    0.0000 C   0  0  0  0  0  0
   -0.9454    0.7699    0.0000 C   0  0  0  0  0  0
   -2.8374    1.8749    0.0000 C   0  0  0  0  0  0
    0.3305    0.0329    0.0000 C   0  0  0  0  0  0
   -0.3075   -0.3350    0.0000 C   0  0  0  0  0  0
    0.9685   -0.3350    0.0000 C   0  0  0  0  0  0
    0.9685   -1.0720    0.0000 C   0  0  0  0  0  0
   -0.3075   -1.0720    0.0000 C   0  0  0  0  0  0
    0.3305   -1.4400    0.0000 C   0  0  0  0  0  0
   -0.9285   -1.4300    0.0000 O   0  0  0  0  0  0
   -1.5691   -1.0595    0.0000 C   0  0  0  0  0  0
    0.3305   -2.2350    0.0000 O   0  0  0  0  0  0
    0.9713   -2.6049    0.0000 C   0  0  0  0  0  0
    1.6295   -1.4530    0.0000 O   0  0  0  0  0  0
    2.2700   -1.0825    0.0000 C   0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  8  3  1  6  0  0  0
 13  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  26  27
M  SBL   1  1  31
M  SMT   1 MeO
M  SBV   1  31    0.6210    0.3579
M  SAL   2  2  28  29
M  SBL   2  1  32
M  SMT   2 OMe
M  SBV   2  32    0.0000    0.7949
M  SAL   3  2  30  31
M  SBL   3  1  29
M  SMT   3 OMe
M  SBV   3  29   -0.6609    0.3809
M  END
>  <NSC>
403148

>  <STRCTYPE>
K

>  <STRC>

$$$$$
403883
  Kekule  10110113582D

 17 19  0  0  0  0             22 V2000
    0.1470    0.8700    0.0000 H   0  0  0  0  0  0
   -0.4949    0.5299    0.0000 C   0  0  0  0  0  0
    0.1470    0.1599    0.0000 C   0  0  0  0  0  0
    0.7710    0.5199    0.0000 C   0  0  0  0  0  0
    1.4049    0.1539    0.0000 C   0  0  0  0  0  0
   -1.1349    0.1599    0.0000 C   0  0  0  0  0  0
    1.4049   -0.5799    0.0000 C   0  0  0  0  0  0
    0.1470   -0.5799    0.0000 C   0  0  0  0  0  0
   -1.1349   -0.5799    0.0000 C   0  0  0  0  0  0
   -0.1250   -1.2599    0.0000 C   0  0  0  0  0  0
   -0.8650   -1.2599    0.0000 C   0  0  0  0  0  0
   -0.7069   -0.5799    0.0000 C   0  0  0  0  0  0
   -1.7630   -0.9430    0.0000 O   0  0  0  0  0  0
   -1.9579   -0.1049    0.0000 C   0  0  0  0  0  0
   -1.2969    0.9930    0.0000 C   0  0  0  0  0  0
   -0.4949    1.2200    0.0000 C   0  0  0  0  0  0
    1.9549   -1.1299    0.0000 C   0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  6  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  13
M  SBL   1  1  17
M  SMT   1 HO
M  SBV   1  17    0.6280    0.3630
M  SAL   2  1  14
M  SBL   2  1  18
M  SMT   2 Me
M  SBV   2  18    0.8230   -0.4749
M  SAL   3  1  15
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.8019   -0.4630
M  SAL   4  1  16
M  SBL   4  1   5
M  SMT   4 Me
M  SBV   4   5    0.0000   -0.6899
M  SAL   5  1  17
M  SBL   5  1  13
M  SMT   5 Me
M  SBV   5  13   -0.5500    0.5500
M  END
>  <NSC>
403883

>  <STRCTYPE>
K

>  <STRC>

$$$$$
404241
  Kekule  10110113582D

 19 21  0  0  0  0             18 V2000
   -1.3009    1.6029    0.0000 N   0  0  0  0  0  0
   -0.6659    0.5039    0.0000 N   0  0  0  0  0  0
    0.5720    1.9509    0.0000 N   0  0  0  0  0  0
    0.6370   -0.8520    0.0000 O   0  0  0  0  0  0
    1.2300    0.8700    0.0000 N   0  0  0  0  0  0
   -0.6659    1.9689    0.0000 C   0  0  0  0  0  0
   -0.0319    1.6029    0.0000 C   0  0  0  0  0  0
   -0.0319    0.8700    0.0000 C   0  0  0  0  0  0
    1.2300    1.5709    0.0000 C   0  0  0  0  0  0
   -1.3009    0.8700    0.0000 C   0  0  0  0  0  0
    1.2300   -1.2829    0.0000 C   0  0  0  0  0  0
    1.0039   -1.9799    0.0000 C   0  0  0  0  0  0
    0.2710   -1.9799    0.0000 C   0  0  0  0  0  0
    0.0439   -1.2829    0.0000 C   0  0  0  0  0  0
   -0.6659    2.7130    0.0000 N   0  0  0  0  0  0
   -1.2846   -0.0355    0.0000 O   0  0  0  0  0  0
   -0.5559   -0.0799    0.0000 C   0  0  0  0  0  0
    0.2710   -2.7100    0.0000 O   0  0  0  0  0  0
    1.0039   -1.3700    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  1  13
M  SMT   1 H2N
M  SBV   1  13    0.0000   -0.7440
M  SAL   2  2  16  17
M  SBL   2  1  20
M  SMT   2 HOCH2
M  SBV   2  20    0.5999   -1.2029
M  SAL   3  1  18
M  SBL   3  1  19
M  SMT   3 HO
M  SBV   3  19    0.0000    0.7299
M  SAL   4  1  19
M  SBL   4  1  17
M  SMT   4 HO
M  SBV   4  17    0.0000   -0.6100
M  END
>  <NSC>
404241

>  <STRCTYPE>
K

>  <STRC>

$$$$$
405158
  Kekule  10110113582D

 18 19  0  0  0  0             11 V2000
    3.5880   -0.6765    0.0000 Cl  0  0  0  0  0  0
    2.2219    0.8485    0.0000 C   0  0  0  0  0  0
    2.8589    0.4805    0.0000 C   0  0  0  0  0  0
    1.5849    0.4805    0.0000 C   0  0  0  0  0  0
    2.8589   -0.2554    0.0000 C   0  0  0  0  0  0
    1.5849   -0.2554    0.0000 C   0  0  0  0  0  0
    2.2219   -0.6234    0.0000 C   0  0  0  0  0  0
   -0.7860    0.8485    0.0000 C   0  0  0  0  0  0
   -0.1480    0.4805    0.0000 C   0  0  0  0  0  0
   -1.4230    0.4805    0.0000 C   0  0  0  0  0  0
   -0.1480   -0.2554    0.0000 C   0  0  0  0  0  0
   -1.4230   -0.2554    0.0000 C   0  0  0  0  0  0
   -0.7860   -0.6234    0.0000 C   0  0  0  0  0  0
   -2.0559   -0.6205    0.0000 N   0  0  0  0  0  0
   -2.6966   -0.2501    0.0000 O   0  0  0  0  0  0
    0.5839    0.4805    0.0000 C   0  0  0  0  0  0
    0.2140    1.1213    0.0000 C   0  0  0  0  0  0
   -0.5259    1.1213    0.0000 N   0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  14  15
M  SBL   1  1  16
M  SMT   1 HON
M  SBV   1  16    0.6329    0.3650
M  SAL   2  3  16  17  18
M  SBL   2  2   6  12
M  SMT   2 C(CN)
M  SBV   2   6    1.0009    0.0000
M  SBV   2  12   -0.7320    0.0000
M  END
>  <NSC>
405158

>  <STRCTYPE>
K

>  <STRC>

$$$$$
406021
  Kekule  10110113582D

 20 22  0  0  0  0             14 V2000
   -1.2809    1.7339    0.0000 N   0  0  0  0  0  0
   -0.6499    2.7639    0.0000 S   0  0  0  0  0  0
   -0.6499    0.6410    0.0000 N   0  0  0  0  0  0
   -0.6499    0.2339    0.0000 H   0  0  0  0  0  0
    0.5380    2.0550    0.0000 N   0  0  0  0  0  0
    0.6410   -0.9540    0.0000 O   0  0  0  0  0  0
    1.2300    1.0049    0.0000 N   0  0  0  0  0  0
   -0.6499    2.0980    0.0000 C   0  0  0  0  0  0
   -0.0189    1.7329    0.0000 C   0  0  0  0  0  0
   -0.0189    1.0049    0.0000 C   0  0  0  0  0  0
    1.2300    1.6560    0.0000 C   0  0  0  0  0  0
   -1.2809    1.0049    0.0000 C   0  0  0  0  0  0
    1.2300   -1.3820    0.0000 C   0  0  0  0  0  0
    1.0049   -2.0750    0.0000 C   0  0  0  0  0  0
    0.2760   -2.0750    0.0000 C   0  0  0  0  0  0
    0.0510   -1.3820    0.0000 C   0  0  0  0  0  0
   -1.2789   -0.3718    0.0000 O   0  0  0  0  0  0
   -0.5489   -0.3649    0.0000 C   0  0  0  0  0  0
    0.2760   -2.8450    0.0000 O   0  0  0  0  0  0
    1.0049   -1.5249    0.0000 O   0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  17  18
M  SBL   1  1  21
M  SMT   1 HOCH2
M  SBV   1  21    0.5999   -1.0170
M  SAL   2  1  19
M  SBL   2  1  20
M  SMT   2 HO
M  SBV   2  20    0.0000    0.7699
M  SAL   3  1  20
M  SBL   3  1  18
M  SMT   3 HO
M  SBV   3  18    0.0000   -0.5500
M  END
>  <NSC>
406021

>  <STRCTYPE>
K

>  <STRC>

$$$$$
407010
  Kekule  10110113582D

 21 23  0  0  0  0             18 V2000
    1.8199    1.4800    0.0000 C   0  0  0  0  0  0
    1.2899    1.4800    0.0000 C   0  0  0  0  0  0
    2.3799    0.9499    0.0000 C   0  0  0  0  0  0
    0.7699    0.9499    0.0000 C   0  0  0  0  0  0
   -1.6100    0.6899    0.0000 C   0  0  0  0  0  0
    1.8199    0.4299    0.0000 C   0  0  0  0  0  0
    1.3199    0.4299    0.0000 C   0  0  0  0  0  0
   -0.0510    0.1289    0.0000 C   0  0  0  0  0  0
   -1.1299    0.1599    0.0000 C   0  0  0  0  0  0
   -2.1900    0.1599    0.0000 C   0  0  0  0  0  0
   -0.0510   -0.3700    0.0000 C   0  0  0  0  0  0
   -1.1299   -0.3720    0.0000 C   0  0  0  0  0  0
   -2.1900   -0.3720    0.0000 C   0  0  0  0  0  0
   -0.6100   -0.8899    0.0000 C   0  0  0  0  0  0
   -1.6100   -0.8899    0.0000 C   0  0  0  0  0  0
   -0.5500    0.6899    0.0000 O   0  0  0  0  0  0
   -0.6100   -1.4699    0.0000 O   0  0  0  0  0  0
   -2.6659    0.6359    0.0000 O   0  0  0  0  0  0
    0.5039   -0.9249    0.0000 O   0  0  0  0  0  0
    2.3799   -0.1299    0.0000 O   0  0  0  0  0  0
    2.8799    0.9499    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  18
M  SBL   1  1  17
M  SMT   1 HO
M  SBV   1  17    0.4759   -0.4759
M  SAL   2  1  19
M  SBL   2  1  19
M  SMT   2 OH
M  SBV   2  19   -0.5550    0.5550
M  SAL   3  1  20
M  SBL   3  1  11
M  SMT   3 OH
M  SBV   3  11   -0.5600    0.5600
M  SAL   4  1  21
M  SBL   4  1   5
M  SMT   4 OH
M  SBV   4   5   -0.5000    0.0000
M  END
>  <NSC>
407010

>  <STRCTYPE>
K

>  <STRC>

$$$$$
407335
  Kekule  10110113582D

 21 22  0  0  0  0             10 V2000
   -2.6652    1.1555    0.0000 F   0  0  0  0  0  0
   -2.7302   -0.3164    0.0000 O   0  0  0  0  0  0
   -1.4222   -0.2964    0.0000 N   0  0  0  0  0  0
   -1.4222   -0.7164    0.0000 H   0  0  0  0  0  0
   -0.7852    0.8055    0.0000 N   0  0  0  0  0  0
   -0.0922   -0.3294    0.0000 O   0  0  0  0  0  0
    0.7657    1.2375    0.0000 O   0  0  0  0  0  0
   -1.4222    1.1735    0.0000 C   0  0  0  0  0  0
   -2.0592    0.8055    0.0000 C   0  0  0  0  0  0
   -2.0592    0.0705    0.0000 C   0  0  0  0  0  0
    1.3597    0.8055    0.0000 C   0  0  0  0  0  0
    1.1327    0.1065    0.0000 C   0  0  0  0  0  0
    0.3977    0.1065    0.0000 C   0  0  0  0  0  0
    0.1707    0.8055    0.0000 C   0  0  0  0  0  0
   -0.7852    0.0705    0.0000 C   0  0  0  0  0  0
    1.5317   -0.5834    0.0000 O   0  0  0  0  0  0
    2.2717   -0.5829    0.0000 C   0  0  0  0  0  0
    2.6422   -1.2235    0.0000 O   0  0  0  0  0  0
    2.6413    0.0581    0.0000 C   0  0  0  0  0  0
    2.0587    0.9935    0.0000 C   0  0  0  0  0  0
    2.5825    0.4707    0.0000 O   0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  4  16  17  18  19
M  SBL   1  1  17
M  SMT   1 OAc
M  SBV   1  17   -0.3990    0.6899
M  SAL   2  2  20  21
M  SBL   2  1  15
M  SMT   2 CH2OH
M  SBV   2  15   -0.6990   -0.1880
M  END
>  <NSC>
407335

>  <STRCTYPE>
K

>  <STRC>

$$$$$
407806
  Kekule  10110113582D

 27 31  0  0  0  0             18 V2000
    1.8470    2.2079    0.0000 O   0  0  0  0  0  0
    3.1670    1.9670    0.0000 O   0  0  0  0  0  0
    2.4420    1.7730    0.0000 C   0  0  0  0  0  0
    2.2120    1.0730    0.0000 C   0  0  0  0  0  0
    1.4759    1.0749    0.0000 C   0  0  0  0  0  0
    1.2500    1.7760    0.0000 C   0  0  0  0  0  0
    1.4759    0.3770    0.0000 C   0  0  0  0  0  0
    2.0899    0.0220    0.0000 C   0  0  0  0  0  0
    0.8290    0.0039    0.0000 C   0  0  0  0  0  0
    0.1910    0.3720    0.0000 C   0  0  0  0  0  0
   -0.4470    0.0039    0.0000 C   0  0  0  0  0  0
    2.0899   -0.7329    0.0000 C   0  0  0  0  0  0
    0.8290   -0.7329    0.0000 C   0  0  0  0  0  0
   -0.4470   -0.7329    0.0000 C   0  0  0  0  0  0
    0.1910   -1.1010    0.0000 C   0  0  0  0  0  0
   -1.0849   -1.1010    0.0000 C   0  0  0  0  0  0
   -1.7230   -0.7329    0.0000 C   0  0  0  0  0  0
   -2.3619   -1.1010    0.0000 C   0  0  0  0  0  0
    0.1910   -1.8379    0.0000 C   0  0  0  0  0  0
   -1.0849   -1.8379    0.0000 C   0  0  0  0  0  0
   -2.3619   -1.8379    0.0000 C   0  0  0  0  0  0
   -0.4470   -2.2070    0.0000 C   0  0  0  0  0  0
   -1.7230   -2.2070    0.0000 C   0  0  0  0  0  0
   -2.9720   -2.1909    0.0000 O   0  0  0  0  0  0
   -1.4349   -0.4960    0.0000 C   0  0  0  0  0  0
    0.8290    0.6670    0.0000 C   0  0  0  0  0  0
    1.5199   -1.1319    0.0000 O   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  24
M  SBL   1  1  31
M  SMT   1 HO
M  SBV   1  31    0.6100    0.3529
M  SAL   2  1  25
M  SBL   2  1  24
M  SMT   2 Me
M  SBV   2  24    0.3499   -0.6049
M  SAL   3  1  26
M  SBL   3  1  13
M  SMT   3 Me
M  SBV   3  13    0.0000   -0.6630
M  SAL   4  1  27
M  SBL   4  1  18
M  SMT   4 OH
M  SBV   4  18   -0.6909    0.3989
M  END
>  <NSC>
407806

>  <STRCTYPE>
K

>  <STRC>

$$$$$
408120
  Kekule  10110113582D

 20 22  0  0  0  0             18 V2000
    0.0895    1.4049    0.0000 O   0  0  0  0  0  0
    0.0895   -1.4449    0.0000 O   0  0  0  0  0  0
    1.3634    0.7730    0.0000 C   0  0  0  0  0  0
    2.0005    0.4050    0.0000 C   0  0  0  0  0  0
    0.7264    0.4050    0.0000 C   0  0  0  0  0  0
    0.0895    0.7730    0.0000 C   0  0  0  0  0  0
   -0.5475    0.4050    0.0000 C   0  0  0  0  0  0
   -1.1845    0.7730    0.0000 C   0  0  0  0  0  0
   -1.8215    0.4050    0.0000 C   0  0  0  0  0  0
    2.0005   -0.3310    0.0000 C   0  0  0  0  0  0
    0.7264   -0.3310    0.0000 C   0  0  0  0  0  0
   -0.5475   -0.3310    0.0000 C   0  0  0  0  0  0
   -1.8215   -0.3310    0.0000 C   0  0  0  0  0  0
    1.3634   -0.6989    0.0000 C   0  0  0  0  0  0
    0.0895   -0.6989    0.0000 C   0  0  0  0  0  0
   -1.1845   -0.6989    0.0000 C   0  0  0  0  0  0
   -2.7855   -0.8870    0.0000 C   0  0  0  0  0  0
   -1.1845    1.4049    0.0000 O   0  0  0  0  0  0
    1.3634    1.4049    0.0000 O   0  0  0  0  0  0
    2.6835   -0.7249    0.0000 O   0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  17
M  SBL   1  1  22
M  SMT   1 Me
M  SBV   1  22    0.9639    0.5560
M  SAL   2  1  18
M  SBL   2  1  13
M  SMT   2 HO
M  SBV   2  13    0.0000   -0.6319
M  SAL   3  1  19
M  SBL   3  1   5
M  SMT   3 OH
M  SBV   3   5    0.0000   -0.6319
M  SAL   4  1  20
M  SBL   4  1  16
M  SMT   4 OH
M  SBV   4  16   -0.6829    0.3939
M  END
>  <NSC>
408120

>  <STRCTYPE>
K

>  <STRC>

$$$$$
521777
  Kekule  10110113582D

 37 40  0  0  0  0             51 V2000
    2.1744    2.6849    0.0000 C   0  0  0  0  0  0
    3.2155    1.6449    0.0000 C   0  0  0  0  0  0
    1.0945    1.6050    0.0000 C   0  0  0  0  0  0
    4.3255    1.1449    0.0000 C   0  0  0  0  0  0
    3.2155    1.1449    0.0000 C   0  0  0  0  0  0
    1.0945    1.0729    0.0000 C   0  0  0  0  0  0
   -0.9654    1.0749    0.0000 C   0  0  0  0  0  0
    2.1445    0.0249    0.0000 C   0  0  0  0  0  0
    0.0345    0.0249    0.0000 C   0  0  0  0  0  0
   -2.0754    0.0249    0.0000 C   0  0  0  0  0  0
    2.1445   -0.5349    0.0000 C   0  0  0  0  0  0
    0.0345   -0.5349    0.0000 C   0  0  0  0  0  0
   -2.0754   -0.5049    0.0000 C   0  0  0  0  0  0
   -3.6054   -1.0349    0.0000 C   0  0  0  0  0  0
   -1.0154   -1.5649    0.0000 C   0  0  0  0  0  0
   -3.1254   -1.5649    0.0000 C   0  0  0  0  0  0
   -4.1854   -1.5649    0.0000 C   0  0  0  0  0  0
   -1.0154   -2.1449    0.0000 C   0  0  0  0  0  0
   -3.1254   -2.0970    0.0000 C   0  0  0  0  0  0
   -4.1854   -2.0970    0.0000 C   0  0  0  0  0  0
   -3.6054   -2.6150    0.0000 C   0  0  0  0  0  0
   -2.0254   -3.1449    0.0000 C   0  0  0  0  0  0
   -4.7354   -2.6470    0.0000 O   0  0  0  0  0  0
   -2.5514    0.5010    0.0000 O   0  0  0  0  0  0
    2.1744    3.1689    0.0000 O   0  0  0  0  0  0
   -4.6614   -1.0890    0.0000 O   0  0  0  0  0  0
   -4.1604   -3.1699    0.0000 C   0  0  0  0  0  0
   -3.0454   -3.1749    0.0000 C   0  0  0  0  0  0
   -2.0754   -1.6150    0.0000 C   0  0  0  0  0  0
    0.0345    1.0249    0.0000 C   0  0  0  0  0  0
    0.0345   -1.6150    0.0000 C   0  0  0  0  0  0
    1.0945    2.6050    0.0000 C   0  0  0  0  0  0
    1.6805    1.0189    0.0000 O   0  0  0  0  0  0
    2.6695    0.5500    0.0000 O   0  0  0  0  0  0
    4.8754    0.5949    0.0000 O   0  0  0  0  0  0
    4.8554    1.1449    0.0000 C   0  0  0  0  0  0
    4.8554    1.6749    0.0000 C   0  0  0  0  0  0
  1 25  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 24  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  4   9 SUP  10 SUP  11 SUP  12 SUP
M  SAL   1  1  26
M  SBL   1  1  33
M  SMT   1 HO
M  SBV   1  33    0.4759   -0.4759
M  SAL   2  1  27
M  SBL   2  1  39
M  SMT   2 Me
M  SBV   2  39    0.5550    0.5550
M  SAL   3  1  28
M  SBL   3  1  40
M  SMT   3 Me
M  SBV   3  40   -0.5600    0.5600
M  SAL   4  1  29
M  SBL   4  1  27
M  SMT   4 Me
M  SBV   4  27    0.0000    1.1100
M  SAL   5  1  30
M  SBL   5  1  19
M  SMT   5 Me
M  SBV   5  19    0.0000   -1.0000
M  SAL   6  1  31
M  SBL   6  1  24
M  SMT   6 Me
M  SBV   6  24    0.0000    1.0799
M  SAL   7  1  32
M  SBL   7  1   6
M  SMT   7 Me
M  SBV   7   6    0.0000   -1.0000
M  SAL   8  1  33
M  SBL   8  1   7
M  SMT   8 OH
M  SBV   8   7   -0.5860    0.5860
M  SAL   9  1  34
M  SBL   9  1  17
M  SMT   9 OH
M  SBV   9  17   -0.5249   -0.5249
M  SAL  10  1  35
M  SBL  10  1   9
M  SMT  10 OH
M  SBV  10   9   -0.5500    0.5500
M  SAL  11  1  36
M  SBL  11  1  10
M  SMT  11 Me
M  SBV  11  10   -0.5299    0.0000
M  SAL  12  1  37
M  SBL  12  1  11
M  SMT  12 Me
M  SBV  12  11   -0.5299   -0.5299
M  END
>  <NSC>
521777

>  <STRCTYPE>
K

>  <STRC>

$$$$$
529469
  Kekule  10110113582D

 10  9  0  0  0  0              4 V2000
   -0.7499    1.2790    0.0000 C   0  0  0  0  0  0
   -1.2499    2.1450    0.0000 O   0  0  0  0  0  0
    0.2500    1.2790    0.0000 O   0  0  0  0  0  0
   -1.2499    0.4130    0.0000 C   0  0  0  0  0  0
   -2.2499    0.4130    0.0000 N   0  0  0  0  0  0
   -0.7500   -0.4530    0.0000 C   0  0  0  0  0  0
    0.2500   -0.4530    0.0000 N   0  0  0  0  0  0
    0.7500    0.4130    0.0000 O   0  0  0  0  0  0
    0.7499   -1.3190    0.0000 N   0  0  0  0  0  0
    1.7499   -1.3190    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1 10   1   2   3   4   5   6   7   8   9  10
M  SMT   1 HO2CCH(NH2)CH2N(OH)NO
M  END
>  <NSC>
529469

>  <STRCTYPE>
K

>  <STRC>

$$$$$
600300
  Kekule  10110113582D

 19 18  0  0  0  0              4 V2000
   -2.1250    1.5749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 Si  0  0  0  0  0  0
   -1.5749    2.1250    0.0000 C   0  0  0  0  0  0
   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 N   0  0  0  0  0  0
    0.6250    0.4749    0.0000 Pt  0  2  0  0  0  0
    1.1749    1.0249    0.0000 Cl  0  5  0  0  0  0
    1.1749   -0.0749    0.0000 Cl  0  5  0  0  0  0
   -0.4749   -0.6250    0.0000 N   0  0  0  0  0  0
   -1.0249   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 Si  0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 H   0  0  0  0  0  0
    0.0749    1.5749    0.0000 H   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 H   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  1   7   2
M  CHG  1   8  -1
M  CHG  1   9  -1
M  END
>  <NSC>
600300

>  <STRCTYPE>
K

>  <STRC>

$$$$$
600305
  Kekule  10110113582D

 26 28  0  0  0  0              1 V2000
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 N   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 N   0  0  0  0  0  0
   -3.7749    1.0249    0.0000 C   0  0  0  0  0  0
   -4.3249    1.5749    0.0000 C   0  0  0  0  0  0
   -4.3249    0.4749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 O   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
    0.6250    1.5749    0.0000 O   0  0  0  0  0  0
    1.1749    1.0249    0.0000 N   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
    2.2749    1.0249    0.0000 C   0  0  0  0  0  0
    2.8250    1.0249    0.0000 N   0  0  0  0  0  0
    3.3750    1.5749    0.0000 C   0  0  0  0  0  0
    3.3750    0.4749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <NSC>
600305

>  <STRCTYPE>
K

>  <STRC>

$$$$$
600681
  Kekule  10110113582D

 55 59  0  0  0  0              4 V2000
   -4.0499    0.4749    0.0000 C   0  0  0  0  0  0
   -4.5999   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.5999   -0.6250    0.0000 C   0  0  0  0  0  0
   -4.0499   -1.1749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.6250    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.9500    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.7249    0.0000 C   0  0  0  0  0  0
   -4.0499   -1.7249    0.0000 N   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    1.5749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 N   0  0  0  0  0  0
   -4.5999   -1.7249    0.0000 C   0  0  0  0  0  0
   -5.1500   -1.7249    0.0000 C   0  0  0  0  0  0
   -5.6999   -1.7249    0.0000 C   0  0  0  0  0  0
   -6.2500   -1.7249    0.0000 C   0  0  0  0  0  0
   -6.7999   -1.7249    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999    2.1250    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.0749    0.0000 H   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 H   0  0  0  0  0  0
    1.4499    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 O   0  0  0  0  0  0
    0.8999    1.5749    0.0000 C   0  0  0  0  0  0
    0.8999    2.1250    0.0000 C   0  0  0  0  0  0
    0.3499    2.6749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
   -0.7500    2.6749    0.0000 C   0  0  0  0  0  0
    2.0000    1.0249    0.0000 O   0  0  0  0  0  0
    2.5499    1.0249    0.0000 C   0  0  0  0  0  0
    2.5499    1.5749    0.0000 C   0  0  0  0  0  0
    2.5499    2.1250    0.0000 O   0  0  0  0  0  0
    3.0999    1.5749    0.0000 O   0  0  0  0  0  0
    2.5499    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000    0.4749    0.0000 H   0  0  0  0  0  0
    2.5499   -0.0749    0.0000 C   0  0  0  0  0  0
    2.5499   -0.6250    0.0000 O   0  0  0  0  0  0
    3.0999   -0.0749    0.0000 O   0  0  0  0  0  0
    3.0999    0.4749    0.0000 O   0  0  0  0  0  0
    3.6499    0.4749    0.0000 C   0  0  0  0  0  0
    4.1999    1.0249    0.0000 O   0  0  0  0  0  0
    4.1999   -0.0749    0.0000 C   0  0  0  0  0  0
    4.7500    0.4749    0.0000 C   0  0  0  0  0  0
    5.2999   -0.0749    0.0000 C   0  0  0  0  0  0
    5.2999   -0.6250    0.0000 C   0  0  0  0  0  0
    4.7500   -1.1749    0.0000 C   0  0  0  0  0  0
    4.1999   -0.6250    0.0000 C   0  0  0  0  0  0
    5.8499   -1.1749    0.0000 C   0  0  0  0  0  0
    3.0999    1.0249    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
 24  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
600681

>  <STRCTYPE>
K

>  <STRC>

$$$$$
601101
  Kekule  10110113582D

 28 29  0  0  0  0              4 V2000
   -2.9500   -0.8999    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.4499    0.0000 C   0  0  0  0  0  0
   -3.5000   -2.0000    0.0000 C   0  0  0  0  0  0
   -2.9500   -2.5499    0.0000 C   0  0  0  0  0  0
   -2.3999   -2.0000    0.0000 C   0  0  0  0  0  0
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   -1.8499   -1.4499    0.0000 C   0  0  0  0  0  0
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   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
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    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
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    0.3499   -1.4499    0.0000 C   0  0  0  0  0  0
    0.3499   -2.0000    0.0000 O   0  0  0  0  0  0
    0.8999   -2.0000    0.0000 C   0  0  0  0  0  0
    1.4499   -2.0000    0.0000 C   0  0  0  0  0  0
    2.0000   -2.0000    0.0000 N   0  0  0  0  0  0
    2.5499   -2.0000    0.0000 C   0  0  0  0  0  0
    3.0999   -2.0000    0.0000 C   0  0  0  0  0  0
    2.0000   -2.5499    0.0000 C   0  0  0  0  0  0
    2.5499   -2.5499    0.0000 C   0  0  0  0  0  0
    4.1999   -1.4499    0.0000 Cl  0  0  0  0  0  0
   -1.2999   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 H   0  0  0  0  0  0
   -0.7500   -1.4499    0.0000 H   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  24
M  SMT   1 HCl
M  END
>  <NSC>
601101

>  <STRCTYPE>
K

>  <STRC>

$$$$$
602617
  Kekule  10110113582D

 18 20  0  0  0  0              1 V2000
   -1.2999    1.2999    0.0000 N   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 N   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 O   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 O   0  0  0  0  0  0
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <NSC>
602617

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603108
  Kekule  10110113582D

 23 24  0  0  0  0              1 V2000
   -3.7749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.2249    0.7500    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 O   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 N   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 O   0  0  0  0  0  0
    0.0749    0.1999    0.0000 N   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749    0.7500    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    2.2749    0.1999    0.0000 C   0  0  0  0  0  0
    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 C   0  0  0  0  0  0
    2.8250    0.1999    0.0000 Cl  0  0  0  0  0  0
   -2.1250   -0.8999    0.0000 F   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 N   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <NSC>
603108

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603169
  Kekule  10110113582D

 63 69  0  0  0  0              7 V2000
   -3.7749   -0.3499    0.0000 C   0  0  0  0  0  0
   -4.3249    0.1999    0.0000 C   0  0  0  0  0  0
   -4.8750   -0.3499    0.0000 C   0  0  0  0  0  0
   -4.8750   -0.8999    0.0000 C   0  0  0  0  0  0
   -4.3249   -1.4499    0.0000 C   0  0  0  0  0  0
   -3.7749   -0.8999    0.0000 N   0  0  0  0  0  0
   -2.6749   -0.3499    0.0000 N   0  3  0  0  0  0
   -2.6749   -0.8999    0.0000 C   0  0  0  0  0  0
   -3.2249   -1.4499    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.4499    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.4499    0.0000 C   0  0  0  0  0  0
   -1.0249   -2.0000    0.0000 C   0  0  0  0  0  0
   -1.5749   -2.5499    0.0000 C   0  0  0  0  0  0
   -2.1250   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.5499    0.0000 C   0  0  0  0  0  0
    0.0749   -2.5499    0.0000 C   0  0  0  0  0  0
    0.6250   -2.5499    0.0000 C   0  0  0  0  0  0
    1.1749   -2.0000    0.0000 N   0  0  0  0  0  0
    1.1749   -1.4499    0.0000 N   0  0  0  0  0  0
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    1.1749    2.9500    0.0000 N   0  0  0  0  0  0
    0.6250    3.5000    0.0000 C   0  0  0  0  0  0
    0.0749    3.5000    0.0000 C   0  0  0  0  0  0
   -0.4749    3.5000    0.0000 C   0  0  0  0  0  0
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   -4.3249    2.3999    0.0000 C   0  0  0  0  0  0
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    1.7249    1.8499    0.0000 O   0  0  0  0  0  0
    3.3750    1.2999    0.0000 C   0  0  0  0  0  0
    2.8250    0.7500    0.0000 C   0  0  0  0  0  0
    2.8250    0.1999    0.0000 C   0  0  0  0  0  0
    3.3750   -0.3499    0.0000 C   0  0  0  0  0  0
    3.9249    0.1999    0.0000 C   0  0  0  0  0  0
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    3.3750    1.8499    0.0000 S   0  0  0  0  0  0
    3.3750    2.3999    0.0000 O   0  5  0  0  0  0
    2.8250    1.8499    0.0000 O   0  0  0  0  0  0
    3.9249    1.8499    0.0000 O   0  0  0  0  0  0
    3.3750   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 50  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 51  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 45  1  0  0  0  0
 41 63  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 52 53  2  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 62  1  0  0  0  0
 56 57  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 61  2  0  0  0  0
M  CHG  1   7   1
M  CHG  1  41   1
M  CHG  1  59  -1
M  STY  1   1 SUP

M  SMT   1 2
M  END
>  <NSC>
603169

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603577
  Kekule  10110113582D

 14 14  0  0  0  0              4 V2000
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 Si  0  0  0  0  0  0
   -1.8499   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 N   0  0  0  0  0  0
    0.3499    0.4749    0.0000 Pt  0  2  0  0  0  0
    0.8999    1.0249    0.0000 Cl  0  5  0  0  0  0
    0.8999   -0.0749    0.0000 Cl  0  5  0  0  0  0
   -0.1999    1.5749    0.0000 H   0  0  0  0  0  0
    0.3499    1.0249    0.0000 H   0  0  0  0  0  0
   -0.1999   -0.6250    0.0000 H   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1   8   2
M  CHG  1   9  -1
M  CHG  1  10  -1
M  END
>  <NSC>
603577

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603578
  Kekule  10110113582D

 16 16  0  0  0  0              6 V2000
   -2.1250    1.0249    0.0000 C   0  0  0  0  0  0
   -1.5749    0.4749    0.0000 Si  0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 N   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 N   0  0  0  0  0  0
    0.6250    0.4749    0.0000 Pt  0  0  0  0  0  0
    0.6250    1.0249    0.0000 Cl  0  5  0  0  0  0
    0.6250   -0.0749    0.0000 Cl  0  5  0  0  0  0
    1.1749    1.0249    0.0000 Cl  0  5  0  0  0  0
    1.1749   -0.0749    0.0000 Cl  0  5  0  0  0  0
   -0.4749    1.5749    0.0000 H   0  0  0  0  0  0
    0.0749    1.5749    0.0000 H   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 H   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 H   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  1   8   4
M  CHG  1   9  -1
M  CHG  1  10  -1
M  CHG  1  11  -1
M  CHG  1  12  -1
M  END
>  <NSC>
603578

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603624
  Kekule  10110113582D

 31 33  0  0  0  0              1 V2000
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
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    0.6250    2.1250    0.0000 C   0  0  0  0  0  0
    2.2749    2.6749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <NSC>
603624

>  <STRCTYPE>
K

>  <STRC>

$$$$$
603719
  Kekule  10110113582D

 11 12  0  0  0  0              1 V2000
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 O   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 N   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 O   0  0  0  0  0  0
    1.1749    1.2999    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <NSC>
603719

>  <STRCTYPE>
K

>  <STRC>

$$$$$
604535
  Kekule  10110113582D

 28 30  0  0  0  0              1 V2000
   -3.2249    1.5749    0.0000 C   0  0  0  0  0  0
   -3.7749    1.0249    0.0000 C   0  0  0  0  0  0
   -3.7749    0.4749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749    0.4749    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
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   -1.5749   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.6250    0.0000 H   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 C   0  0  0  0  0  0
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    0.6250   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 O   0  0  0  0  0  0
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    1.7249   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 H   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
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   -0.4749    1.0249    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 25  8  1  6  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 12 14  1  1  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <NSC>
604535

>  <STRCTYPE>
K

>  <STRC>

$$$$$
605583
  Kekule  10110113582D

 27 26  0  0  0  0              3 V2000
    0.6250    0.7500    0.0000 P   0  0  0  0  0  0
    0.6250    1.2999    0.0000 O   0  0  0  0  0  0
    0.6250    0.1999    0.0000 O   0  5  0  0  0  0
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    3.3750    0.7500    0.0000 C   0  0  0  0  0  0
    2.8250    0.1999    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  1   3  -1
M  CHG  1   7   1
M  END
>  <NSC>
605583

>  <STRCTYPE>
K

>  <STRC>

$$$$$
605756
  Kekule  10110113582D

 17 18  0  0  0  0              4 V2000
    0.6250   -1.1749    0.0000 C   0  0  0  0  0  0
    0.0749   -1.7249    0.0000 C   0  0  0  0  0  0
    0.0749   -2.2749    0.0000 C   0  0  0  0  0  0
    0.6250   -2.8250    0.0000 C   0  0  0  0  0  0
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    2.8250   -1.1749    0.0000 C   0  0  0  0  0  0
    3.3750   -1.7249    0.0000 C   0  0  0  0  0  0
    3.3750   -2.2749    0.0000 C   0  0  0  0  0  0
    2.8250   -2.8250    0.0000 C   0  0  0  0  0  0
    1.7249   -2.8250    0.0000 N   0  0  0  0  0  0
    3.9249   -2.8250    0.0000 N   0  0  0  0  0  0
   -0.4749   -2.8250    0.0000 N   0  0  0  0  0  0
    4.4749   -1.7249    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
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  5 14  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  17
M  SMT   1 8/5HCl
M  END
>  <NSC>
605756

>  <STRCTYPE>
K

>  <STRC>

$$$$$
606532
  Kekule  10110113582D

 15 15  0  0  0  0              1 V2000
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 N   0  0  0  0  0  0
    0.6250    1.5749    0.0000 O   0  0  0  0  0  0
    1.1749    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 N   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 O   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 O   0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 N   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 O   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <NSC>
606532

>  <STRCTYPE>
K

>  <STRC>

$$$$$
607316
  Kekule  10110113582D

 60 66  0  0  0  0              1 V2000
    1.1749    3.5000    0.0000 C   0  0  0  0  0  0
    0.6250    2.9500    0.0000 C   0  0  0  0  0  0
    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
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   -0.4749    2.9500    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
607316

>  <STRCTYPE>
K

>  <STRC>

$$$$$
607347
  Kekule  10110113592D

 13 13  0  0  0  0              1 V2000
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
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   -2.6749    0.7500    0.0000 F   0  0  0  0  0  0
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    1.7249    0.7500    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <NSC>
607347

>  <STRCTYPE>
K

>  <STRC>

$$$$$
610744
  Kekule  10110113592D

 21 23  0  0  0  0              1 V2000
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 N   0  0  0  0  0  0
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   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
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 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <NSC>
610744

>  <STRCTYPE>
K

>  <STRC>

$$$$$
611750
  Kekule  10110113592D

 16 16  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <NSC>
611750

>  <STRCTYPE>
K

>  <STRC>

$$$$$
613009
  Kekule  10110113592D

 47 50  0  0  0  0              1 V2000
    2.5499    1.5749    0.0000 C   0  0  0  0  0  0
    2.0000    1.0249    0.0000 C   0  0  0  0  0  0
    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
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   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
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 43 44  2  0  0  0  0
M  END
>  <NSC>
613009

>  <STRCTYPE>
K

>  <STRC>

$$$$$
613729
  Kekule  10110113592D

 23 24  0  0  0  0              1 V2000
   -1.0249    2.3999    0.0000 C   0  0  0  0  0  0
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   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
613729

>  <STRCTYPE>
K

>  <STRC>

$$$$$
614826
  Kekule  10110113592D

 27 29  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 N   0  0  0  0  0  0
   -2.6749   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
614826

>  <STRCTYPE>
K

>  <STRC>

$$$$$
614928
  Kekule  10110113592D

 11 11  0  0  0  0              1 V2000
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   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
614928

>  <STRCTYPE>
K

>  <STRC>

$$$$$
615593
  Kekule  10110113592D

 81 85  0  0  0  0              7 V2000
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M  CHG  1   1   2
M  CHG  1  30  -1
M  CHG  1  61  -1
M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
615593

>  <STRCTYPE>
K

>  <STRC>

$$$$$
615985
  Kekule  10110113592D

 23 24  0  0  0  0              1 V2000
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   -3.5000    0.7500    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
615985

>  <STRCTYPE>
K

>  <STRC>

$$$$$
616232
  Kekule  10110113592D

 16 15  0  0  0  0              1 V2000
    0.0749    1.8499    0.0000 Br  0  0  0  0  0  0
   -0.4749    1.8499    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
616232

>  <STRCTYPE>
K

>  <STRC>

$$$$$
616355
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
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M  END
>  <NSC>
616355

>  <STRCTYPE>
K

>  <STRC>

$$$$$
617540
  Kekule  10110113592D

 28 28  0  0  0  0              1 V2000
   -1.8499   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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  1  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <NSC>
617540

>  <STRCTYPE>
K

>  <STRC>

$$$$$
617570
  Kekule  10110113592D

 35 40  0  0  0  0              7 V2000
    1.1749    2.3999    0.0000 C   0  0  0  0  0  0
    0.6250    1.8499    0.0000 C   0  0  0  0  0  0
    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
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   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1  13   2
M  CHG  1  32  -1
M  CHG  1  35  -1
M  STY  1   1 SUP
M  SAL   1  1  35
M  SMT   1 Cl-
M  END
>  <NSC>
617570

>  <STRCTYPE>
K

>  <STRC>

$$$$$
617989
  Kekule  10110113592D

 20 21  0  0  0  0              4 V2000
    1.7249    0.4749    0.0000 C   0  0  0  0  0  0
    1.7249    1.0249    0.0000 N   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 N   0  0  0  0  0  0
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    1.1749   -2.2749    0.0000 C   0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  20
M  SMT   1 HCl
M  END
>  <NSC>
617989

>  <STRCTYPE>
K

>  <STRC>

$$$$$
618261
  Kekule  10110113592D

 29 32  0  0  0  0              1 V2000
   -0.4749    3.2249    0.0000 C   0  0  0  0  0  0
   -1.0249    2.6749    0.0000 C   0  0  0  0  0  0
   -1.5749    3.2249    0.0000 N   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <NSC>
618261

>  <STRCTYPE>
K

>  <STRC>

$$$$$
618332
  Kekule  10110113592D

 14 15  0  0  0  0              1 V2000
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 C   0  0  0  0  0  0
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    0.8999    1.2999    0.0000 Br  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <NSC>
618332

>  <STRCTYPE>
K

>  <STRC>

$$$$$
619003
  Kekule  10110113592D

 43 47  0  0  0  0              4 V2000
   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
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    2.0000   -4.4749    0.0000 O   0  0  0  0  0  0
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    2.0000   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 O   0  0  0  0  0  0
    4.7500   -1.1749    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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 19 20  1  0  0  0  0
 27 19  1  6  0  0  0
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 22 23  1  1  0  0  0
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 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  43
M  SMT   1 HCl
M  END
>  <NSC>
619003

>  <STRCTYPE>
K

>  <STRC>

$$$$$
619165
  Kekule  10110113592D

 22 24  0  0  0  0              1 V2000
   -2.1250    2.6749    0.0000 C   0  0  0  0  0  0
   -2.6749    2.1250    0.0000 C   0  0  0  0  0  0
   -2.6749    1.5749    0.0000 C   0  0  0  0  0  0
   -2.1250    1.0249    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
619165

>  <STRCTYPE>
K

>  <STRC>

$$$$$
619179
  Kekule  10110113592D

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M  END
>  <NSC>
619179

>  <STRCTYPE>
K

>  <STRC>

$$$$$
619860
  Kekule  10110113592D

 16 18  0  0  0  0              1 V2000
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M  END
>  <NSC>
619860

>  <STRCTYPE>
K

>  <STRC>

$$$$$
619907
  Kekule  10110113592D

 27 30  0  0  0  0              4 V2000
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M  CHG  1   1   2
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M  END
>  <NSC>
619907

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620050
  Kekule  10110113592D

 13 13  0  0  0  0              1 V2000
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M  END
>  <NSC>
620050

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620261
  Kekule  10110113592D

 29 29  0  0  0  0              4 V2000
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M  STY  1   1 SUP

M  SMT   1 4
M  END
>  <NSC>
620261

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620277
  Kekule  10110113592D

 24 25  0  0  0  0              1 V2000
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   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
620277

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620279
  Kekule  10110113592D

 28 29  0  0  0  0              1 V2000
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
620279

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620280
  Kekule  10110113592D

 31 33  0  0  0  0              1 V2000
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <NSC>
620280

>  <STRCTYPE>
K

>  <STRC>

$$$$$
620358
  Kekule  10110113592D

 27 30  0  0  0  0              1 V2000
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
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 11  4  1  6  0  0  0
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M  END
>  <NSC>
620358

>  <STRCTYPE>
K

>  <STRC>

$$$$$
621094
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
   -0.7500    1.8499    0.0000 N   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
621094

>  <STRCTYPE>
K

>  <STRC>

$$$$$
621486
  Kekule  10110113592D

 28 30  0  0  0  0              1 V2000
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   -3.5000   -0.6250    0.0000 C   0  0  0  0  0  0
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    1.4499    2.1250    0.0000 O   0  0  0  0  0  0
    2.5499    2.1250    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <NSC>
621486

>  <STRCTYPE>
K

>  <STRC>

$$$$$
621889
  Kekule  10110113592D

 12 11  0  0  0  0              6 V2000
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.3499    0.0000 O   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 N   0  3  0  0  0  0
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
    0.0749    0.7500    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 I   0  5  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  1   8   1
M  CHG  1  12  -1
M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
621889

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622116
  Kekule  10110113592D

  1  0  0  0  0  0              3 V2000
   -0.0249   -0.5000    0.0000 R   0  0  0  0  0  0
A    1
Structure  Not  Available
M  END
>  <NSC>
622116

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622124
  Kekule  10110113592D

  1  0  0  0  0  0              3 V2000
   -0.2800    0.2649    0.0000 R   0  0  0  0  0  0
A    1
\NStructure Not Available
M  END
>  <NSC>
622124

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622190
  Kekule  10110113592D

 19 21  0  0  0  0              1 V2000
   -0.7500    1.5749    0.0000 O   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 O   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.1749    0.0000 O   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.6250    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 N   0  0  0  0  0  0
    0.8999    2.1250    0.0000 N   0  0  0  0  0  0
    1.4499    1.5749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <NSC>
622190

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622586
  Kekule  10110113592D

 25 26  0  0  0  0              1 V2000
   -2.6749    1.5749    0.0000 N   0  0  0  0  0  0
   -3.2249    2.1250    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -2.1250    2.1250    0.0000 C   0  0  0  0  0  0
   -2.1250    2.6749    0.0000 S   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 N   0  0  0  0  0  0
   -1.0249    2.1250    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 N   0  0  0  0  0  0
    0.0749    2.1250    0.0000 C   0  0  0  0  0  0
    0.0749    2.6749    0.0000 S   0  0  0  0  0  0
   -1.0249    2.6749    0.0000 S   0  0  0  0  0  0
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   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 O   0  0  0  0  0  0
   -1.0249   -1.7249    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.6250    1.5749    0.0000 N   0  0  0  0  0  0
    1.1749    2.1250    0.0000 C   0  0  0  0  0  0
    1.1749    2.6749    0.0000 S   0  0  0  0  0  0
    1.7249    1.5749    0.0000 N   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
    2.2749    2.1250    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <NSC>
622586

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622589
  Kekule  10110113592D

 26 28  0  0  0  0              1 V2000
   -2.6749    1.2999    0.0000 N   0  0  0  0  0  0
   -3.2249    1.8499    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    1.8499    0.0000 C   0  0  0  0  0  0
   -2.1250    2.3999    0.0000 S   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 N   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 C   0  0  0  0  0  0
   -0.4749    1.2999    0.0000 N   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
    0.0749    2.3999    0.0000 S   0  0  0  0  0  0
   -1.0249    2.3999    0.0000 S   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.8999    0.0000 C   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    0.6250   -0.8999    0.0000 O   0  0  0  0  0  0
    0.6250   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.4499    0.0000 O   0  0  0  0  0  0
    0.6250    1.2999    0.0000 N   0  0  0  0  0  0
    1.1749    1.8499    0.0000 C   0  0  0  0  0  0
    1.1749    2.3999    0.0000 S   0  0  0  0  0  0
    1.7249    1.2999    0.0000 N   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    2.2749    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <NSC>
622589

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622608
  Kekule  10110113592D

 16 16  0  0  0  0              4 V2000
   -0.4749   -2.0000    0.0000 N   0  0  0  0  0  0
   -1.0249   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.5499    0.0000 C   0  0  0  0  0  0
    0.0749   -1.4499    0.0000 C   0  0  0  0  0  0
    0.6250   -2.0000    0.0000 N   0  0  0  0  0  0
    1.1749   -1.4499    0.0000 C   0  0  0  0  0  0
    1.1749   -0.8999    0.0000 S   0  0  0  0  0  0
    0.0749   -0.8999    0.0000 S   0  0  0  0  0  0
    1.7249   -2.0000    0.0000 N   0  0  0  0  0  0
    2.2749   -1.4499    0.0000 C   0  0  0  0  0  0
    2.8250   -2.0000    0.0000 C   0  0  0  0  0  0
    3.3750   -1.4499    0.0000 C   0  0  0  0  0  0
    3.9249   -2.0000    0.0000 C   0  0  0  0  0  0
    3.9249   -2.5499    0.0000 C   0  0  0  0  0  0
    2.8250   -2.5499    0.0000 O   0  0  0  0  0  0
    4.4749   -1.4499    0.0000 Br  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  16
M  SMT   1 HBr
M  END
>  <NSC>
622608

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622616
  Kekule  10110113592D

 21 22  0  0  0  0              1 V2000
   -2.3999    1.5749    0.0000 C   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -3.5000    1.5749    0.0000 O   0  0  0  0  0  0
   -2.9500    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    1.5749    0.0000 O   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 O   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 O   0  0  0  0  0  0
    1.4499    0.4749    0.0000 O   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    2.5499    0.4749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <NSC>
622616

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622627
  Kekule  10110113592D

 18 18  0  0  0  0              1 V2000
   -0.4749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 N   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 O   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 O   0  0  0  0  0  0
    0.6250   -0.6250    0.0000 N   0  0  0  0  0  0
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    1.1749   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 F   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 F   0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 F   0  0  0  0  0  0
    1.1749    0.4749    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <NSC>
622627

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622640
  Kekule  10110113592D

 19 19  0  0  0  0              1 V2000
   -0.4749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
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    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 N   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 O   0  0  0  0  0  0
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    1.1749   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
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  7 18  2  0  0  0  0
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 11 12  2  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <NSC>
622640

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622684
  Kekule  10110113592D

 17 16  0  0  0  0              4 V2000
   -0.7500   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.7249    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  17
M  SMT   1 HCl
M  END
>  <NSC>
622684

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622690
  Kekule  10110113592D

 20 20  0  0  0  0              4 V2000
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  1  2  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  5  16  17  18  19  20
M  SMT   1 HClO4
M  END
>  <NSC>
622690

>  <STRCTYPE>
K

>  <STRC>

$$$$$
622732
  Kekule  10110113592D

 22 25  0  0  0  0              1 V2000
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 21 22  2  0  0  0  0
M  END
>  <NSC>
622732

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623051
  Kekule  10110113592D

 27 30  0  0  0  0              1 V2000
   -2.9500    0.1999    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.8999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
623051

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623059
  Kekule  10110113592D

 26 28  0  0  0  0              1 V2000
   -3.5000    0.4749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.0499   -0.6250    0.0000 O   0  0  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <NSC>
623059

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623093
  Kekule  10110113592D

 39 42  0  0  0  0              1 V2000
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  1  2  2  0  0  0  0
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M  END
>  <NSC>
623093

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623095
  Kekule  10110113592D

 34 37  0  0  0  0              1 V2000
   -1.8499   -0.0749    0.0000 N   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
623095

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623135
  Kekule  10110113592D

 25 28  0  0  0  0              1 V2000
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M  END
>  <NSC>
623135

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623527
  Kekule  10110113592D

 48 49  0  0  0  0              3 V2000
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M  CHG  1  29   1
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M  END
>  <NSC>
623527

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623637
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
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M  END
>  <NSC>
623637

>  <STRCTYPE>
K

>  <STRC>

$$$$$
623746
  Kekule  10110113592D

 30 32  0  0  0  0              1 V2000
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M  END
>  <NSC>
623746

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624158
  Kekule  10110113592D

 28 29  0  0  0  0              1 V2000
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    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
    1.1749    1.8499    0.0000 C   0  0  0  0  0  0
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    0.0749    2.3999    0.0000 C   0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
 17  2  1  6  0  0  0
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
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  6  7  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <NSC>
624158

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624161
  Kekule  10110113592D

 17 15  0  0  0  0              4 V2000
    0.6250   -0.8999    0.0000 H   0  0  0  0  0  0
    0.6250   -2.5499    0.0000 H   0  0  0  0  0  0
    1.1749   -2.0000    0.0000 C   0  0  0  0  0  0
    1.1749   -1.4499    0.0000 C   0  0  0  0  0  0
    1.7249   -0.8999    0.0000 C   0  0  0  0  0  0
    2.2749   -1.4499    0.0000 S   0  0  0  0  0  0
    2.8250   -0.8999    0.0000 S   0  0  0  0  0  0
    2.2749   -0.3499    0.0000 O   0  0  0  0  0  0
    3.3750   -1.4499    0.0000 O   0  0  0  0  0  0
    3.3750   -0.3499    0.0000 O   0  0  0  0  0  0
    1.7249   -2.5499    0.0000 C   0  0  0  0  0  0
    2.2749   -2.0000    0.0000 S   0  0  0  0  0  0
    2.8250   -2.5499    0.0000 S   0  0  0  0  0  0
    2.2749   -3.0999    0.0000 O   0  0  0  0  0  0
    3.3750   -2.0000    0.0000 O   0  0  0  0  0  0
    3.3750   -3.0999    0.0000 O   0  0  0  0  0  0
    3.9249   -1.4499    0.0000 Na  0  0  0  0  0  0
  4  1  1  1  0  0  0
  3  2  1  6  0  0  0
  3  4  2  0  0  0  0
  3 11  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  17
M  SMT   1 2Na
M  END
>  <NSC>
624161

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624169
  Kekule  10110113592D

 19 18  0  0  0  0              4 V2000
   -0.1999   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.2749    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.8250    0.0000 C   0  0  0  0  0  0
    0.3499   -2.2749    0.0000 C   0  0  0  0  0  0
    0.3499   -1.7249    0.0000 C   0  0  0  0  0  0
    0.8999   -1.1749    0.0000 C   0  0  0  0  0  0
    1.4499   -1.7249    0.0000 S   0  0  0  0  0  0
    2.0000   -1.1749    0.0000 S   0  0  0  0  0  0
    2.5499   -1.7249    0.0000 C   0  0  0  0  0  0
    3.0999   -1.1749    0.0000 C   0  0  0  0  0  0
    3.6499   -1.7249    0.0000 N   0  0  0  0  0  0
    0.8999   -2.8250    0.0000 C   0  0  0  0  0  0
    1.4499   -2.2749    0.0000 S   0  0  0  0  0  0
    2.0000   -2.8250    0.0000 S   0  0  0  0  0  0
    2.5499   -2.2749    0.0000 C   0  0  0  0  0  0
    3.0999   -2.8250    0.0000 C   0  0  0  0  0  0
    3.6499   -2.2749    0.0000 N   0  0  0  0  0  0
    4.1999   -1.7249    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  19
M  SMT   1 2HCl
M  END
>  <NSC>
624169

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624206
  Kekule  10110113592D

 24 23  0  0  0  0              4 V2000
   -1.2999   -2.0000    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.4499    0.0000 Cl  0  0  0  0  0  0
   -0.7500   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.5499    0.0000 C   0  0  0  0  0  0
   -0.7500   -3.0999    0.0000 C   0  0  0  0  0  0
   -1.2999   -2.5499    0.0000 C   0  0  0  0  0  0
    0.3499   -3.0999    0.0000 C   0  0  0  0  0  0
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    2.0000   -2.5499    0.0000 C   0  0  0  0  0  0
    2.5499   -3.0999    0.0000 C   0  0  0  0  0  0
    3.0999   -2.5499    0.0000 N   0  0  0  0  0  0
    3.6499   -3.0999    0.0000 C   0  0  0  0  0  0
    4.1999   -2.5499    0.0000 C   0  0  0  0  0  0
    4.1999   -2.0000    0.0000 C   0  0  0  0  0  0
    3.6499   -1.4499    0.0000 C   0  0  0  0  0  0
    3.0999   -2.0000    0.0000 C   0  0  0  0  0  0
    2.5499   -1.4499    0.0000 C   0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0
    1.4499   -1.4499    0.0000 C   0  0  0  0  0  0
    0.8999   -2.0000    0.0000 C   0  0  0  0  0  0
    0.3499   -1.4499    0.0000 C   0  0  0  0  0  0
    4.7500   -2.0000    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  24
M  SMT   1 HCl
M  END
>  <NSC>
624206

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624358
  Kekule  10110113592D

 14 16  0  0  0  0              1 V2000
   -1.0249    2.1250    0.0000 C   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
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    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.1749    0.0000 Br  0  0  0  0  0  0
    0.0749   -1.1749    0.0000 Br  0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <NSC>
624358

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624947
  Kekule  10110113592D

 28 30  0  0  0  0              1 V2000
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.8999    0.0000 N   0  0  0  0  0  0
   -1.5749   -1.4499    0.0000 C   0  0  0  0  0  0
   -1.0249   -2.0000    0.0000 N   0  0  0  0  0  0
   -0.4749   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 N   0  0  0  0  0  0
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    1.1749    0.1999    0.0000 C   0  0  0  0  0  0
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    1.7249   -0.8999    0.0000 C   0  0  0  0  0  0
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    2.2749    0.1999    0.0000 C   0  0  0  0  0  0
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    0.0749   -2.0000    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 N   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    2.9500    0.0000 C   0  0  0  0  0  0
   -3.2249    2.3999    0.0000 C   0  0  0  0  0  0
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   -2.1250    2.3999    0.0000 C   0  0  0  0  0  0
   -3.7749    2.9500    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <NSC>
624947

>  <STRCTYPE>
K

>  <STRC>

$$$$$
624953
  Kekule  10110113592D

 43 46  0  0  0  0              1 V2000
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 O   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
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   -0.4749   -0.8999    0.0000 C   0  0  0  0  0  0
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   -1.0249    3.5000    0.0000 C   0  0  0  0  0  0
   -0.4749    4.0499    0.0000 C   0  0  0  0  0  0
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   -1.5749    0.1999    0.0000 O   0  0  0  0  0  0
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.8999    0.0000 C   0  0  0  0  0  0
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   -1.0249    1.8499    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 O   0  0  0  0  0  0
   -2.1250    1.8499    0.0000 Si  0  0  0  0  0  0
   -2.1250    2.3999    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
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   -3.2249    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <NSC>
624953

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625350
  Kekule  10110113592D

 38 42  0  0  0  0              1 V2000
   -3.7749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.7749   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.2249    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.3499    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 N   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  7  1  6  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <NSC>
625350

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625355
  Kekule  10110113592D

 16 17  0  0  0  0              1 V2000
   -0.4749   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.7249    0.0000 C   0  0  0  0  0  0
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    0.6250    3.2249    0.0000 C   0  0  0  0  0  0
    1.1749    2.6749    0.0000 C   0  0  0  0  0  0
    1.1749    2.1250    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <NSC>
625355

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625483
  Kekule  10110113592D

 20 23  0  0  0  0              1 V2000
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.4499    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 N   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 S   0  0  0  0  0  0
    0.8999   -0.8999    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 F   0  0  0  0  0  0
    0.3499    2.3999    0.0000 C   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <NSC>
625483

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625487
  Kekule  10110113592D

 20 23  0  0  0  0              1 V2000
   -2.3999   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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   -0.7500   -1.7249    0.0000 N   0  0  0  0  0  0
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   -0.1999   -0.6250    0.0000 N   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 S   0  0  0  0  0  0
    0.8999   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 F   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <NSC>
625487

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625590
  Kekule  10110113592D

 24 27  0  0  0  0              1 V2000
   -1.5749    0.4749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 C   0  0  0  0  0  0
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   -2.6749   -1.1749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
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 10 11  2  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <NSC>
625590

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625639
  Kekule  10110113592D

 13 13  0  0  0  0              1 V2000
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
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   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 N   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 O   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 N   0  0  0  0  0  0
    1.4499   -0.0749    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <NSC>
625639

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625641
  Kekule  10110113592D

 19 20  0  0  0  0              1 V2000
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
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   -1.8499    1.8499    0.0000 C   0  0  0  0  0  0
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   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    1.8499    0.0000 C   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    1.4499   -0.3499    0.0000 N   0  0  0  0  0  0
    1.4499   -0.8999    0.0000 O   0  0  0  0  0  0
    2.0000    0.1999    0.0000 O   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <NSC>
625641

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625748
  Kekule  10110113592D

 14 16  0  0  0  0              1 V2000
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 N   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 N   0  0  0  0  0  0
   -0.4749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.0749    0.1999    0.0000 N   0  0  0  0  0  0
    0.0749    0.7500    0.0000 N   0  0  0  0  0  0
   -0.4749    1.8499    0.0000 N   0  0  0  0  0  0
   -0.4749   -0.8999    0.0000 N   0  0  0  0  0  0
   -1.0249    2.3999    0.0000 C   0  0  0  0  0  0
    0.0749    2.3999    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.4499    0.0000 C   0  0  0  0  0  0
    0.0749   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749    2.9500    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.0000    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <NSC>
625748

>  <STRCTYPE>
K

>  <STRC>

$$$$$
625873
  Kekule  10110113592D

 45 48  0  0  0  0              1 V2000
    0.0749    2.6749    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 N   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 N   0  0  0  0  0  0
    0.6250    1.5749    0.0000 N   0  0  0  0  0  0
    0.6250    2.1250    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
625873

>  <STRCTYPE>
K

>  <STRC>

$$$$$
626120
  Kekule  10110113592D

 27 29  0  0  0  0              1 V2000
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M  END
>  <NSC>
626120

>  <STRCTYPE>
K

>  <STRC>

$$$$$
626433
  Kekule  10110113592D

 11 11  0  0  0  0              1 V2000
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M  END
>  <NSC>
626433

>  <STRCTYPE>
K

>  <STRC>

$$$$$
626521
  Kekule  10110113592D

 19 20  0  0  0  0              4 V2000
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M  STY  1   1 SUP
M  SAL   1  1  19
M  SMT   1 HCl
M  END
>  <NSC>
626521

>  <STRCTYPE>
K

>  <STRC>

$$$$$
626551
  Kekule  10110113592D

 33 33  0  0  0  0              1 V2000
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M  END
>  <NSC>
626551

>  <STRCTYPE>
K

>  <STRC>

$$$$$
626734
  Kekule  10110113592D

 27 29  0  0  0  0              1 V2000
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M  END
>  <NSC>
626734

>  <STRCTYPE>
K

>  <STRC>

$$$$$
627168
  Kekule  10110113592D

 27 30  0  0  0  0              1 V2000
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M  END
>  <NSC>
627168

>  <STRCTYPE>
K

>  <STRC>

$$$$$
627371
  Kekule  10110113592D

 16 17  0  0  0  0              1 V2000
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 13 16  1  0  0  0  0
M  END
>  <NSC>
627371

>  <STRCTYPE>
K

>  <STRC>

$$$$$
627666
  Kekule  10110113592D

 34 39  0  0  0  0              1 V2000
   -3.2249    2.1250    0.0000 C   0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <NSC>
627666

>  <STRCTYPE>
K

>  <STRC>

$$$$$
627708
  Kekule  10110113592D

 19 20  0  0  0  0              1 V2000
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
627708

>  <STRCTYPE>
K

>  <STRC>

$$$$$
627991
  Kekule  10110113592D

 25 28  0  0  0  0              1 V2000
   -2.6749    0.7500    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.1250    1.8499    0.0000 N   0  0  0  0  0  0
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M  END
>  <NSC>
627991

>  <STRCTYPE>
K

>  <STRC>

$$$$$
628507
  Kekule  10110113592D

 27 31  0  0  0  0              1 V2000
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M  END
>  <NSC>
628507

>  <STRCTYPE>
K

>  <STRC>

$$$$$
628672
  Kekule  10110113592D

 40 45  0  0  0  0              1 V2000
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M  END
>  <NSC>
628672

>  <STRCTYPE>
K

>  <STRC>

$$$$$
628918
  Kekule  10110113592D

 24 24  0  0  0  0              4 V2000
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M  STY  1   1 SUP
M  SAL   1  1  24
M  SMT   1 HCl
M  END
>  <NSC>
628918

>  <STRCTYPE>
K

>  <STRC>

$$$$$
629301
  Kekule  10110113592D

 23 26  0  0  0  0              1 V2000
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M  END
>  <NSC>
629301

>  <STRCTYPE>
K

>  <STRC>

$$$$$
629713
  Kekule  10110113592D

 28 32  0  0  0  0              1 V2000
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
629713

>  <STRCTYPE>
K

>  <STRC>

$$$$$
629738
  Kekule  10110113592D

 34 37  0  0  0  0              1 V2000
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   -4.5999    0.7500    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
629738

>  <STRCTYPE>
K

>  <STRC>

$$$$$
629971
  Kekule  10110113592D

 27 31  0  0  0  0              1 V2000
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M  END
>  <NSC>
629971

>  <STRCTYPE>
K

>  <STRC>

$$$$$
630032
  Kekule  10110113592D

 28 29  0  0  0  0              1 V2000
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <NSC>
630032

>  <STRCTYPE>
K

>  <STRC>

$$$$$
630374
  Kekule  10110113592D

 22 24  0  0  0  0              1 V2000
    2.5499    0.7500    0.0000 C   0  0  0  0  0  0
    2.5499    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    1.8499    0.0000 C   0  0  0  0  0  0
    1.4499    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 N   0  0  0  0  0  0
    0.3499    1.2999    0.0000 N   0  0  0  0  0  0
    0.8999    1.8499    0.0000 N   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 O   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 O   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <NSC>
630374

>  <STRCTYPE>
K

>  <STRC>

$$$$$
631152
  Kekule  10110113592D

 21 23  0  0  0  0              1 V2000
   -1.0249    1.5749    0.0000 N   0  0  0  0  0  0
   -2.1250    1.5749    0.0000 N   0  0  0  0  0  0
   -2.1250    1.0249    0.0000 N   0  0  0  0  0  0
   -1.5749    0.4749    0.0000 N   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 S   0  0  0  0  0  0
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 N   0  0  0  0  0  0
    1.1749    1.0249    0.0000 C   0  0  0  0  0  0
    1.1749    1.5749    0.0000 N   0  0  0  0  0  0
    0.0749    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 N   0  0  0  0  0  0
   -1.0249    2.1250    0.0000 O   0  0  0  0  0  0
   -0.4749    2.6749    0.0000 O   0  0  0  0  0  0
    0.6250   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.0249   -0.6250    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
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  7 11  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <NSC>
631152

>  <STRCTYPE>
K

>  <STRC>

$$$$$
631160
  Kekule  10110113592D

 22 24  0  0  0  0              1 V2000
   -0.1999    1.0249    0.0000 N   0  0  0  0  0  0
   -1.2999    1.0249    0.0000 N   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 N   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 S   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499   -0.0749    0.0000 N   0  0  0  0  0  0
    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000    1.0249    0.0000 N   0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 N   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 O   0  0  0  0  0  0
    0.3499    2.1250    0.0000 O   0  0  0  0  0  0
    1.4499   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.0749    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <NSC>
631160

>  <STRCTYPE>
K

>  <STRC>

$$$$$
631521
  Kekule  10110113592D

 24 27  0  0  0  0              1 V2000
   -3.5000    0.7500    0.0000 C   0  0  0  0  0  0
   -2.9500    1.2999    0.0000 C   0  0  0  0  0  0
   -3.5000    0.1999    0.0000 C   0  0  0  0  0  0
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   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -2.3999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
   -1.8499    1.8499    0.0000 O   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 O   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 N   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 S   0  0  0  0  0  0
    0.3499    1.2999    0.0000 N   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    0.1999    0.0000 C   0  0  0  0  0  0
    1.4499   -0.3499    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    2.5499    1.2999    0.0000 Cl  0  0  0  0  0  0
    2.5499   -0.3499    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 22  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
631521

>  <STRCTYPE>
K

>  <STRC>

$$$$$
631529
  Kekule  10110113592D

 23 26  0  0  0  0              1 V2000
   -3.5000    0.1999    0.0000 C   0  0  0  0  0  0
   -3.5000    0.7500    0.0000 C   0  0  0  0  0  0
   -2.9500    1.2999    0.0000 C   0  0  0  0  0  0
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   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
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   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
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   -0.7500    1.2999    0.0000 S   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 N   0  0  0  0  0  0
    0.3499    1.2999    0.0000 N   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    0.1999    0.0000 C   0  0  0  0  0  0
    2.5499   -0.3499    0.0000 Cl  0  0  0  0  0  0
    1.4499   -0.3499    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <NSC>
631529

>  <STRCTYPE>
K

>  <STRC>

$$$$$
631583
  Kekule  10110113592D

 24 27  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 N   0  0  0  0  0  0
   -2.6749   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
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   -1.5749   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
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    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 O   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 N   0  0  0  0  0  0
    0.6250    1.5749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 H   0  0  0  0  0  0
    0.6250   -0.0749    0.0000 C   0  0  0  0  0  0
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    1.7249   -0.6250    0.0000 C   0  0  0  0  0  0
    1.1749   -1.1749    0.0000 C   0  0  0  0  0  0
    0.6250   -0.6250    0.0000 C   0  0  0  0  0  0
    1.1749    1.5749    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 24  3  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <NSC>
631583

>  <STRCTYPE>
K

>  <STRC>

$$$$$
632233
  Kekule  10110113592D

 20 22  0  0  0  0              1 V2000
   -2.3999    1.8499    0.0000 C   0  0  0  0  0  0
   -2.9500    1.2999    0.0000 C   0  0  0  0  0  0
   -2.9500    0.7500    0.0000 C   0  0  0  0  0  0
   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 S   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 N   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
    0.3499    1.2999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    1.4499    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 O   0  0  0  0  0  0
    1.4499   -0.8999    0.0000 C   0  0  0  0  0  0
    2.0000    0.1999    0.0000 O   0  0  0  0  0  0
    2.0000   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
632233

>  <STRCTYPE>
K

>  <STRC>

$$$$$
632536
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
   -3.5000   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.0499    0.4749    0.0000 N   0  0  0  0  0  0
   -3.5000    1.0249    0.0000 C   0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <NSC>
632536

>  <STRCTYPE>
K

>  <STRC>

$$$$$
632839
  Kekule  10110113592D

 24 25  0  0  0  0              4 V2000
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M  STY  1   1 SUP
M  SAL   1  1  24
M  SMT   1 HCl
M  END
>  <NSC>
632839

>  <STRCTYPE>
K

>  <STRC>

$$$$$
632841
  Kekule  10110113592D

 25 27  0  0  0  0              1 V2000
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <NSC>
632841

>  <STRCTYPE>
K

>  <STRC>

$$$$$
633001
  Kekule  10110113592D

 21 22  0  0  0  0              1 V2000
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <NSC>
633001

>  <STRCTYPE>
K

>  <STRC>

$$$$$
633209
  Kekule  10110113592D

 22 24  0  0  0  0              1 V2000
   -3.7749    0.7500    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
633209

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634224
  Kekule  10110113592D

 21 24  0  0  0  0              1 V2000
   -2.3999    1.8499    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
634224

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634396
  Kekule  10110113592D

 23 25  0  0  0  0              1 V2000
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 18 23  1  0  0  0  0
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M  END
>  <NSC>
634396

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634471
  Kekule  10110113592D

 16 16  0  0  0  0              1 V2000
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
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   -2.9500    1.5749    0.0000 Cl  0  0  0  0  0  0
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   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <NSC>
634471

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634473
  Kekule  10110113592D

 28 30  0  0  0  0              1 V2000
    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    1.8499    0.0000 O   0  0  0  0  0  0
    0.0749    0.7500    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <NSC>
634473

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634503
  Kekule  10110113592D

 29 31  0  0  0  0              1 V2000
   -2.1499   -0.2500    0.0000 C   0  0  0  0  0  0
   -2.5499    0.1499    0.0000 C   0  0  0  0  0  0
   -2.5499    0.5500    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <NSC>
634503

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634568
  Kekule  10110113592D

 26 30  0  0  0  0              1 V2000
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -2.9500    0.7500    0.0000 N   0  0  0  0  0  0
   -2.9500    0.1999    0.0000 C   0  0  0  0  0  0
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   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
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   -3.5000   -0.3499    0.0000 O   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <NSC>
634568

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634650
  Kekule  10110113592D

 19 21  0  0  0  0              1 V2000
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <NSC>
634650

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634658
  Kekule  10110113592D

 24 25  0  0  0  0              1 V2000
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <NSC>
634658

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634863
  Kekule  10110113592D

 18 19  0  0  0  0              1 V2000
   -0.4749   -0.0749    0.0000 S   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 S   0  0  0  0  0  0
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  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <NSC>
634863

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634926
  Kekule  10110113592D

 32 37  0  0  0  0              1 V2000
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <NSC>
634926

>  <STRCTYPE>
K

>  <STRC>

$$$$$
634928
  Kekule  10110113592D

 35 38  0  0  0  0              1 V2000
   -0.4749    2.6749    0.0000 C   0  0  0  0  0  0
   -1.0249    2.1250    0.0000 C   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <NSC>
634928

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635121
  Kekule  10110113592D

 23 25  0  0  0  0              1 V2000
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.8999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
635121

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635140
  Kekule  10110113592D

 19 20  0  0  0  0              1 V2000
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 O   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.2999   -0.0749    0.0000 O   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <NSC>
635140

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635306
  Kekule  10110113592D

 22 25  0  0  0  0              1 V2000
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -3.2249    1.2999    0.0000 Cl  0  0  0  0  0  0
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    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
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    1.1749    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <NSC>
635306

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635312
  Kekule  10110113592D

 28 31  0  0  0  0              1 V2000
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
   -2.3999    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <NSC>
635312

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635321
  Kekule  10110113592D

 28 31  0  0  0  0              1 V2000
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -2.9500    0.7500    0.0000 C   0  0  0  0  0  0
   -2.9500    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <NSC>
635321

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635326
  Kekule  10110113592D

 25 27  0  0  0  0              1 V2000
   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
   -3.2249    0.7500    0.0000 C   0  0  0  0  0  0
   -3.2249    0.1999    0.0000 C   0  0  0  0  0  0
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   -0.4749   -0.3499    0.0000 O   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <NSC>
635326

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635328
  Kekule  10110113592D

 26 29  0  0  0  0              1 V2000
   -2.3999    1.0249    0.0000 C   0  0  0  0  0  0
   -2.9500    0.4749    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.0749    0.0000 C   0  0  0  0  0  0
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   -0.1999   -0.6250    0.0000 O   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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 25 26  2  0  0  0  0
M  END
>  <NSC>
635328

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635366
  Kekule  10110113592D

 26 29  0  0  0  0              1 V2000
   -3.7749    0.7500    0.0000 Cl  0  0  0  0  0  0
   -3.2249    1.2999    0.0000 C   0  0  0  0  0  0
   -3.2249    1.8499    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.1999    0.0000 S   0  0  0  0  0  0
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    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
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    1.7249    0.1999    0.0000 C   0  0  0  0  0  0
    2.2749   -0.3499    0.0000 C   0  0  0  0  0  0
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    2.8250   -1.4499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <NSC>
635366

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635435
  Kekule  10110113592D

 28 31  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.1749    0.0000 C   0  0  0  0  0  0
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    0.6250   -0.0749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <NSC>
635435

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635436
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.5749   -0.6250    0.0000 N   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 21  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
635436

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635437
  Kekule  10110113592D

 23 25  0  0  0  0              1 V2000
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.5749   -0.6250    0.0000 N   0  0  0  0  0  0
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   -0.4749   -0.6250    0.0000 O   0  0  0  0  0  0
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    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
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    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  4 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
635437

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635438
  Kekule  10110113592D

 25 27  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <NSC>
635438

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635441
  Kekule  10110113592D

 16 16  0  0  0  0              1 V2000
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.6250    0.0000 C   0  0  0  0  0  0
    0.8999   -1.1749    0.0000 C   0  0  0  0  0  0
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    1.4499   -0.0749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <NSC>
635441

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635448
  Kekule  10110113592D

 17 19  0  0  0  0              4 V2000
   -1.2999    3.5000    0.0000 C   0  0  0  0  0  0
   -1.8499    2.9500    0.0000 C   0  0  0  0  0  0
   -1.8499    2.3999    0.0000 C   0  0  0  0  0  0
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   -0.7500    2.3999    0.0000 C   0  0  0  0  0  0
   -0.7500    2.9500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
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   -1.2999   -0.3499    0.0000 Cu  0  2  0  0  0  0
    0.3499    2.3999    0.0000 C   0  0  0  0  0  0
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    0.3499   -1.4499    0.0000 C   0  0  0  0  0  0
    0.8999   -2.0000    0.0000 N   0  0  0  0  0  0
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    1.4499   -2.0000    0.0000 C   0  0  0  0  0  0
   -2.3999   -1.4499    0.0000 Br  0  5  0  0  0  0
   -0.1999   -1.4499    0.0000 S   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   9   2
M  CHG  1  11  -1
M  CHG  1  16  -1
M  END
>  <NSC>
635448

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635542
  Kekule  10110113592D

 27 28  0  0  0  0              1 V2000
   -3.5000    1.0249    0.0000 C   0  0  0  0  0  0
   -4.0499    0.4749    0.0000 C   0  0  0  0  0  0
   -4.0499   -0.0749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.6250    0.0000 C   0  0  0  0  0  0
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   -2.3999    1.5749    0.0000 O   0  0  0  0  0  0
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   -2.3999   -0.6250    0.0000 N   0  0  0  0  0  0
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   -1.2999   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.2999    1.0249    0.0000 C   0  0  0  0  0  0
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   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 C   0  0  0  0  0  0
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    1.4499   -0.0749    0.0000 O   0  0  0  0  0  0
    2.0000    1.0249    0.0000 C   0  0  0  0  0  0
    2.5499    0.4749    0.0000 C   0  0  0  0  0  0
    3.0999    1.0249    0.0000 N   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
   -0.7500    2.1250    0.0000 O   0  0  0  0  0  0
    0.3499    2.1250    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <NSC>
635542

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635544
  Kekule  10110113592D

 31 33  0  0  0  0              1 V2000
   -3.5000    1.0249    0.0000 C   0  0  0  0  0  0
   -4.0499    0.4749    0.0000 C   0  0  0  0  0  0
   -4.0499   -0.0749    0.0000 C   0  0  0  0  0  0
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   -2.3999   -0.6250    0.0000 N   0  0  0  0  0  0
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   -0.1999    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 N   0  0  0  0  0  0
   -0.7500    2.1250    0.0000 O   0  0  0  0  0  0
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 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <NSC>
635544

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635563
  Kekule  10110113592D

 16 17  0  0  0  0              1 V2000
   -1.2999    1.5749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 C   0  0  0  0  0  0
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   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.8499   -1.1749    0.0000 O   0  0  0  0  0  0
   -0.7500   -1.1749    0.0000 O   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
    0.3499    1.0249    0.0000 N   0  0  0  0  0  0
    0.8999    1.5749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 S   0  0  0  0  0  0
    0.8999    2.1250    0.0000 N   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  9  2  0  0  0  0
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  6  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <NSC>
635563

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635824
  Kekule  10110113592D

 31 33  0  0  0  0              1 V2000
   -3.2249   -0.6250    0.0000 C   0  0  0  0  0  0
   -3.7749   -1.1749    0.0000 C   0  0  0  0  0  0
   -3.7749   -1.7249    0.0000 C   0  0  0  0  0  0
   -3.2249   -2.2749    0.0000 C   0  0  0  0  0  0
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   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 O   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
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   -1.0249   -0.0749    0.0000 O   0  0  0  0  0  0
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   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
    0.0749    2.1250    0.0000 C   0  0  0  0  0  0
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   -0.4749    3.2249    0.0000 C   0  0  0  0  0  0
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   -1.0249    2.1250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 O   0  0  0  0  0  0
    0.6250   -1.1749    0.0000 C   0  0  0  0  0  0
    0.6250   -1.7249    0.0000 O   0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <NSC>
635824

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635833
  Kekule  10110113592D

 29 31  0  0  0  0              1 V2000
   -2.9500    0.4749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.0749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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   -1.8499    0.4749    0.0000 S   0  0  0  0  0  0
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   -1.2999   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.1749    0.0000 N   0  0  0  0  0  0
   -0.7500   -1.1749    0.0000 O   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    1.5749    0.0000 O   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 O   0  0  0  0  0  0
    0.3499    1.0249    0.0000 O   0  0  0  0  0  0
    0.8999    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.6250    0.0000 O   0  0  0  0  0  0
    0.3499    0.4749    0.0000 N   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
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    1.4499   -1.1749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.6250    0.0000 C   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    1.4499    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 C   0  0  0  0  0  0
    2.5499    0.4749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <NSC>
635833

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635968
  Kekule  10110113592D

 10 10  0  0  0  0              1 V2000
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 O   0  0  0  0  0  0
    0.3499    0.1999    0.0000 O   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <NSC>
635968

>  <STRCTYPE>
K

>  <STRC>

$$$$$
635975
  Kekule  10110113592D

 15 16  0  0  0  0              1 V2000
   -0.7500    1.5749    0.0000 C   0  0  0  0  0  0
   -1.2999    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 O   0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <NSC>
635975

>  <STRCTYPE>
K

>  <STRC>

$$$$$
636084
  Kekule  10110113592D

 23 24  0  0  0  0              1 V2000
   -3.2249    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 O   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    2.2749    1.2999    0.0000 Cl  0  0  0  0  0  0
    1.7249    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 O   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.0749   -0.8999    0.0000 O   0  0  0  0  0  0
    0.6250   -0.3499    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <NSC>
636084

>  <STRCTYPE>
K

>  <STRC>

$$$$$
636132
  Kekule  10110113592D

 22 23  0  0  0  0              1 V2000
   -2.3999    0.7500    0.0000 C   0  0  0  0  0  0
   -2.9500    0.1999    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 O   0  0  0  0  0  0
    0.3499    0.1999    0.0000 N   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    1.8499    0.0000 C   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    0.1999    0.0000 C   0  0  0  0  0  0
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 N   0  0  0  0  0  0
    1.4499   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
>  <NSC>
636132

>  <STRCTYPE>
K

>  <STRC>

$$$$$
636786
  Kekule  10110113592D

 22 24  0  0  0  0              1 V2000
   -1.2999   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.2749    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.1749    0.0000 C   0  0  0  0  0  0
    0.3499   -2.2749    0.0000 C   0  0  0  0  0  0
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    0.8999   -1.1749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 O   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 C   0  0  0  0  0  0
   -1.2999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.2999    2.6749    0.0000 C   0  0  0  0  0  0
   -0.7500    3.2249    0.0000 C   0  0  0  0  0  0
   -0.1999    2.6749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.8499    3.2249    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <NSC>
636786

>  <STRCTYPE>
K

>  <STRC>

$$$$$
636817
  Kekule  10110113592D

 20 22  0  0  0  0              1 V2000
   -0.1999    2.9500    0.0000 S   0  0  0  0  0  0
   -1.2999    2.3999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
   -2.3999    1.8499    0.0000 C   0  0  0  0  0  0
   -2.3999    2.3999    0.0000 C   0  0  0  0  0  0
   -1.8499    2.9500    0.0000 C   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 N   0  0  0  0  0  0
    0.3499    1.2999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    0.8999    2.3999    0.0000 C   0  0  0  0  0  0
    1.4499    2.9500    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
    0.3499   -0.8999    0.0000 C   0  0  0  0  0  0
    0.3499   -1.4499    0.0000 O   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999   -2.0000    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <NSC>
636817

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637578
  Kekule  10110113592D

 25 28  0  0  0  0              1 V2000
   -2.3999    1.8499    0.0000 C   0  0  0  0  0  0
   -1.8499    2.3999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.7500    2.3999    0.0000 C   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 N   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    2.3999    0.0000 C   0  0  0  0  0  0
    0.3499    2.9500    0.0000 C   0  0  0  0  0  0
    0.8999    3.5000    0.0000 C   0  0  0  0  0  0
    1.4499    2.9500    0.0000 C   0  0  0  0  0  0
    1.4499    2.3999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 N   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.5499    0.0000 C   0  0  0  0  0  0
    0.3499   -2.0000    0.0000 C   0  0  0  0  0  0
    0.3499   -1.4499    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <NSC>
637578

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637680
  Kekule  10110113592D

 24 26  0  0  0  0              1 V2000
   -3.5000   -0.0749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.9500    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 S   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.1749    0.0000 N   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 O   0  0  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <NSC>
637680

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637729
  Kekule  10110113592D

 19 21  0  0  0  0              1 V2000
   -1.3500   -0.6499    0.0000 C   0  0  0  0  0  0
   -1.7500   -0.2500    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <NSC>
637729

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637731
  Kekule  10110113592D

 21 23  0  0  0  0              1 V2000
   -1.7500   -0.6499    0.0000 C   0  0  0  0  0  0
   -2.1499   -0.2500    0.0000 C   0  0  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <NSC>
637731

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637833
  Kekule  10110113592D

 13 12  0  0  0  0              1 V2000
   -1.5749    0.4749    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 S   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
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   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <NSC>
637833

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637914
  Kekule  10110113592D

 23 24  0  0  0  0              1 V2000
   -0.4749    2.1250    0.0000 C   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <NSC>
637914

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637916
  Kekule  10110113592D

 32 34  0  0  0  0              1 V2000
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   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <NSC>
637916

>  <STRCTYPE>
K

>  <STRC>

$$$$$
637993
  Kekule  10110113592D

 29 31  0  0  0  0              4 V2000
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   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
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   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  29
M  SMT   1 2HCl
M  END
>  <NSC>
637993

>  <STRCTYPE>
K

>  <STRC>

$$$$$
638352
  Kekule  10110113592D

 57 61  0  0  0  0             39 V2000
   -6.5824   -1.7484    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 42  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 56  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 53  1  0  0  0  0
 47 48  2  0  0  0  0
 54 55  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  50
M  SBL   1  1  14
M  SMT   1 OH
M  SBV   1  14    0.0000   -0.6449
M  SAL   2  1  51
M  SBL   2  1  17
M  SMT   2 OH
M  SBV   2  17    0.0000    0.6449
M  SAL   3  1  52
M  SBL   3  1  32
M  SMT   3 OH
M  SBV   3  32    0.0000   -0.6450
M  SAL   4  1  57
M  SBL   4  1  43
M  SMT   4 OH
M  SBV   4  43    0.0000   -0.6449
M  SAL   5  1  56
M  SBL   5  1  52
M  SMT   5 OH
M  SBV   5  52    0.0000    0.6449
M  SAL   6  1  54
M  SBL   6  2  26  61
M  SMT   6 CH
M  SBV   6  26   -0.6449    0.0000
M  SBV   6  61    1.2949    0.0000
M  SAL   7  1  55
M  SBL   7  2  34  61
M  SMT   7 CH
M  SBV   7  34    0.9049    0.0000
M  SBV   7  61   -1.2949    0.0000
M  SAL   8  1  53
M  SBL   8  1  59
M  SMT   8 OH
M  SBV   8  59    0.0000   -0.6450
M  SAL   9  1  49
M  SMT   9 4Na
M  END
>  <NSC>
638352

>  <STRCTYPE>
K

>  <STRC>

$$$$$
638504
  Kekule  10110113592D

 22 25  0  0  0  0              1 V2000
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 C   0  0  0  0  0  0
   -0.4749    2.3999    0.0000 C   0  0  0  0  0  0
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    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
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    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 C   0  0  0  0  0  0
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    0.6250   -1.4499    0.0000 O   0  0  0  0  0  0
   -1.5749   -1.4499    0.0000 C   0  0  0  0  0  0
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   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
638504

>  <STRCTYPE>
K

>  <STRC>

$$$$$
638634
  Kekule  10110113592D

 31 34  0  0  0  0              1 V2000
   -3.2249    2.3999    0.0000 C   0  0  0  0  0  0
   -3.7749    1.8499    0.0000 C   0  0  0  0  0  0
   -3.2249    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.1250    1.8499    0.0000 C   0  0  0  0  0  0
   -2.6749    2.3999    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -0.4749    1.8499    0.0000 C   0  0  0  0  0  0
   -0.4749    2.3999    0.0000 O   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    1.8499    0.0000 C   0  0  0  0  0  0
    0.0749    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 N   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 C   0  0  0  0  0  0
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    1.7249    2.3999    0.0000 C   0  0  0  0  0  0
    1.7249    1.2999    0.0000 C   0  0  0  0  0  0
    2.2749    1.2999    0.0000 C   0  0  0  0  0  0
    2.8250    1.8499    0.0000 C   0  0  0  0  0  0
    2.2749    2.3999    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 O   0  0  0  0  0  0
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    0.6250   -0.8999    0.0000 C   0  0  0  0  0  0
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    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
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    2.8250   -0.8999    0.0000 C   0  0  0  0  0  0
    2.2749   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <NSC>
638634

>  <STRCTYPE>
K

>  <STRC>

$$$$$
638646
  Kekule  10110113592D

 36 38  0  0  0  0              4 V2000
   -2.3999   -2.2749    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.7249    0.0000 C   0  0  0  0  0  0
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   -0.1999    0.4749    0.0000 O   0  0  0  0  0  0
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    1.4499    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000    0.4749    0.0000 N   0  0  0  0  0  0
    2.5499   -0.0749    0.0000 C   0  0  0  0  0  0
    3.0999   -0.0749    0.0000 C   0  0  0  0  0  0
    3.6499    0.4749    0.0000 O   0  0  0  0  0  0
    3.0999    1.0249    0.0000 C   0  0  0  0  0  0
    2.5499    1.0249    0.0000 C   0  0  0  0  0  0
    4.7500   -0.6250    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  36
M  SMT   1 HCl
M  END
>  <NSC>
638646

>  <STRCTYPE>
K

>  <STRC>

$$$$$
639475
  Kekule  10110113592D

 24 25  0  0  0  0              1 V2000
   -1.5749    1.2999    0.0000 N   0  0  0  0  0  0
   -3.2249   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
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   -0.4749    1.8499    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
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    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 S   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.7749    0.7500    0.0000 C   0  0  0  0  0  0
   -3.7749    0.1999    0.0000 C   0  0  0  0  0  0
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    2.2749   -0.8999    0.0000 F   0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <NSC>
639475

>  <STRCTYPE>
K

>  <STRC>

$$$$$
639754
  Kekule  10110113592D

 21 23  0  0  0  0              1 V2000
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M  END
>  <NSC>
639754

>  <STRCTYPE>
K

>  <STRC>

$$$$$
639828
  Kekule  10110113592D

 28 30  0  0  0  0              1 V2000
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M  END
>  <NSC>
639828

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640199
  Kekule  10110113592D

 46 52  0  0  0  0              1 V2000
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M  END
>  <NSC>
640199

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640335
  Kekule  10110113592D

 41 45  0  0  0  0              1 V2000
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M  END
>  <NSC>
640335

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640342
  Kekule  10110113592D

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 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  CHG  1  41   1
M  CHG  1  54  -1
M  CHG  1  61   1
M  STY  1   1 SUP
M  SAL   1  1  54
M  SMT   1 2Cl-
M  END
>  <NSC>
640342

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640391
  Kekule  10110113592D

 17 16  0  0  0  0              4 V2000
    0.8499   -0.4499    0.0000 C   0  0  0  0  0  0
    0.4499   -0.8499    0.0000 C   0  0  0  0  0  0
    0.4499   -1.2500    0.0000 C   0  0  0  0  0  0
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   -0.3499   -1.2500    0.0000 N   0  0  0  0  0  0
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   -0.7500   -1.6499    0.0000 C   0  0  0  0  0  0
    0.0499   -1.2500    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  11
M  SMT   1 2HCl
M  END
>  <NSC>
640391

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640499
  Kekule  10110113592D

 28 31  0  0  0  0              1 V2000
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <NSC>
640499

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640506
  Kekule  10110114002D

 26 24  0  0  0  0              4 V2000
   -3.7749   -1.7249    0.0000 C   0  0  0  0  0  0
   -4.3249   -1.1749    0.0000 C   0  0  0  0  0  0
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M  STY  1   1 SUP
M  SAL   1  1  26
M  SMT   1 5HCl
M  END
>  <NSC>
640506

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640580
  Kekule  10110114002D

 24 26  0  0  0  0              1 V2000
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
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  8 19  1  0  0  0  0
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 11 12  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <NSC>
640580

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640584
  Kekule  10110114002D

 35 39  0  0  0  0              1 V2000
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   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <NSC>
640584

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640624
  Kekule  10110114002D

 19 21  0  0  0  0              1 V2000
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999    1.0249    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
640624

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640637
  Kekule  10110114002D

 38 42  0  0  0  0              1 V2000
   -2.1250    2.3999    0.0000 N   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <NSC>
640637

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640638
  Kekule  10110114002D

 31 34  0  0  0  0              1 V2000
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M  END
>  <NSC>
640638

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640974
  Kekule  10110114002D

 33 36  0  0  0  0              1 V2000
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M  END
>  <NSC>
640974

>  <STRCTYPE>
K

>  <STRC>

$$$$$
640985
  Kekule  10110114002D

 36 40  0  0  0  0              1 V2000
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M  END
>  <NSC>
640985

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641228
  Kekule  10110114002D

 32 35  0  0  0  0              1 V2000
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M  END
>  <NSC>
641228

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641233
  Kekule  10110114002D

 41 46  0  0  0  0              1 V2000
    1.7249    1.8499    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
641233

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641240
  Kekule  10110114002D

 37 40  0  0  0  0              1 V2000
   -3.5000    2.1250    0.0000 C   0  0  0  0  0  0
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   -4.0499    1.0249    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
641240

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641245
  Kekule  10110114002D

 40 44  0  0  0  0              1 V2000
    2.2749    0.1999    0.0000 C   0  0  0  0  0  0
    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
    1.7249   -0.8999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
641245

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641250
  Kekule  10110114002D

 35 38  0  0  0  0              1 V2000
   -2.9500    2.1250    0.0000 C   0  0  0  0  0  0
   -2.9500    1.5749    0.0000 C   0  0  0  0  0  0
   -2.3999    2.6749    0.0000 C   0  0  0  0  0  0
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   -0.1999    1.0249    0.0000 C   0  0  0  0  0  0
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   -3.5000   -1.7249    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
641250

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641253
  Kekule  10110114002D

 34 37  0  0  0  0              1 V2000
   -2.9500    2.3999    0.0000 C   0  0  0  0  0  0
   -2.9500    1.8499    0.0000 C   0  0  0  0  0  0
   -2.3999    2.9500    0.0000 C   0  0  0  0  0  0
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    1.4499    1.8499    0.0000 C   0  0  0  0  0  0
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    2.5499    1.8499    0.0000 C   0  0  0  0  0  0
    2.5499    2.3999    0.0000 C   0  0  0  0  0  0
    3.0999    2.9500    0.0000 Cl  0  0  0  0  0  0
    0.8999    1.2999    0.0000 N   0  0  0  0  0  0
    0.3499    1.8499    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 21  2  0  0  0  0
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M  END
>  <NSC>
641253

>  <STRCTYPE>
K

>  <STRC>

$$$$$
641607
  Kekule  10110114002D

 30 33  0  0  0  0              1 V2000
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.8999    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.4499    0.0000 C   0  0  0  0  0  0
   -2.9500   -2.0000    0.0000 C   0  0  0  0  0  0
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   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
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   -0.1999    2.9500    0.0000 C   0  0  0  0  0  0
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    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0
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   -0.1999   -2.0000    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
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  7 11  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <NSC>
641607

>  <STRCTYPE>
K

>  <STRC>

$$$$$
642033
  Kekule  10110114002D

 35 37  0  0  0  0              1 V2000
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
   -3.2249    2.3999    0.0000 C   0  0  0  0  0  0
   -3.7749    1.8499    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
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   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 N   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 N   0  0  0  0  0  0
   -0.4749   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 O   0  0  0  0  0  0
    0.0749   -1.4499    0.0000 N   0  0  0  0  0  0
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    0.6250    0.1999    0.0000 N   0  0  0  0  0  0
    1.1749    0.1999    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    2.2749    0.7500    0.0000 C   0  0  0  0  0  0
    2.8250    0.1999    0.0000 C   0  0  0  0  0  0
    2.2749   -0.3499    0.0000 C   0  0  0  0  0  0
    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
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    2.2749    1.8499    0.0000 C   0  0  0  0  0  0
    1.7249   -0.8999    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 10  1  0  0  0  0
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  8 26  1  0  0  0  0
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 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <NSC>
642033

>  <STRCTYPE>
K

>  <STRC>

$$$$$
642040
  Kekule  10110114002D

 39 42  0  0  0  0              1 V2000
   -3.5000    1.0249    0.0000 C   0  0  0  0  0  0
   -4.0499    1.5749    0.0000 C   0  0  0  0  0  0
   -4.5999    1.0249    0.0000 C   0  0  0  0  0  0
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   -0.7500   -0.0749    0.0000 N   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 C   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 N   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <NSC>
642040

>  <STRCTYPE>
K

>  <STRC>

$$$$$
642048
  Kekule  10110114002D

 29 30  0  0  0  0              1 V2000
   -2.9500    1.5749    0.0000 N   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 S   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
   -3.5000    0.4749    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.0749    0.0000 S   0  0  0  0  0  0
   -4.0499    1.0249    0.0000 N   0  0  0  0  0  0
   -1.2999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
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   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
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    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
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    0.8999    0.4749    0.0000 N   0  0  0  0  0  0
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    2.0000    1.0249    0.0000 C   0  0  0  0  0  0
    2.5499    1.0249    0.0000 C   0  0  0  0  0  0
    3.0999    0.4749    0.0000 C   0  0  0  0  0  0
    2.5499   -0.0749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    1.4499    1.5749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 18 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <NSC>
642048

>  <STRCTYPE>
K

>  <STRC>

$$$$$
642649
  Kekule  10110114002D

 25 28  0  0  0  0              1 V2000
   -3.7749    1.8499    0.0000 Cl  0  0  0  0  0  0
   -3.2249    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
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   -3.2249    0.7500    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <NSC>
642649

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643001
  Kekule  10110114002D

 28 28  0  0  0  0              4 V2000
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 21 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  28
M  SMT   1 3/2NH3
M  END
>  <NSC>
643001

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643028
  Kekule  10110114002D

 19 20  0  0  0  0              1 V2000
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
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 16 17  3  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <NSC>
643028

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643031
  Kekule  10110114002D

 19 20  0  0  0  0              1 V2000
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
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    1.1749    0.7500    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    2.2749    0.7500    0.0000 N   0  0  0  0  0  0
    1.1749    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  3  0  0  0  0
M  END
>  <NSC>
643031

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643148
  Kekule  10110114002D

 32 36  0  0  0  0              1 V2000
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   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 C   0  0  0  0  0  0
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    1.1749    0.1999    0.0000 O   0  0  0  0  0  0
   -0.4749   -0.3499    0.0000 C   0  0  0  0  0  0
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 27 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <NSC>
643148

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643162
  Kekule  10110114002D

 22 24  0  0  0  0              1 V2000
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 22  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <NSC>
643162

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643163
  Kekule  10110114002D

 21 23  0  0  0  0              1 V2000
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
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    2.2749    0.1999    0.0000 C   0  0  0  0  0  0
    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.2999    0.0000 Br  0  0  0  0  0  0
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    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <NSC>
643163

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643164
  Kekule  10110114002D

 20 21  0  0  0  0              1 V2000
   -1.5749    1.5749    0.0000 C   0  0  0  0  0  0
   -2.1250    1.0249    0.0000 C   0  0  0  0  0  0
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
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  3 16  1  0  0  0  0
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  8 19  1  0  0  0  0
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 10 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <NSC>
643164

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643174
  Kekule  10110114002D

 21 23  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 O   0  0  0  0  0  0
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 O   0  0  0  0  0  0
   -3.2249   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
    1.1749    0.4749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    1.5749    0.0000 O   0  0  0  0  0  0
    1.7249   -0.6250    0.0000 C   0  0  0  0  0  0
    2.2749   -0.0749    0.0000 C   0  0  0  0  0  0
    2.2749    0.4749    0.0000 C   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
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  5 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14 21  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <NSC>
643174

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643175
  Kekule  10110114002D

 22 24  0  0  0  0              1 V2000
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -1.5749    1.0249    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 O   0  0  0  0  0  0
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   -2.6749   -0.6250    0.0000 O   0  0  0  0  0  0
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   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
    0.6250    1.5749    0.0000 O   0  0  0  0  0  0
    1.1749    0.4749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 C   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
    2.2749    0.4749    0.0000 C   0  0  0  0  0  0
    2.2749   -0.0749    0.0000 C   0  0  0  0  0  0
    1.7249   -0.6250    0.0000 C   0  0  0  0  0  0
    0.6250   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
643175

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643186
  Kekule  10110114002D

 22 24  0  0  0  0              1 V2000
   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.8999    0.0000 C   0  0  0  0  0  0
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   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 O   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    1.8499    0.0000 C   0  0  0  0  0  0
    1.4499    2.3999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    1.4499    0.1999    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <NSC>
643186

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643351
  Kekule  10110114002D

 29 32  0  0  0  0              4 V2000
   -5.4249    0.4749    0.0000 N   0  0  0  0  0  0
   -5.9749   -0.0749    0.0000 C   0  0  0  0  0  0
   -5.9749    1.0249    0.0000 C   0  0  0  0  0  0
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   -1.0249    1.0249    0.0000 O   0  5  0  0  0  0
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 28 29  1  0  0  0  0
M  CHG  1  14  -1
M  CHG  1  28  -1
M  CHG  1  29   2
M  END
>  <NSC>
643351

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643774
  Kekule  10110114002D

 21 21  0  0  0  0              1 V2000
   -1.8499    1.8499    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 C   0  0  0  0  0  0
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    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 N   0  0  0  0  0  0
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    1.4499    0.7500    0.0000 O   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
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   -2.9500    1.2999    0.0000 N   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 19  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <NSC>
643774

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643812
  Kekule  10110114002D

 28 28  0  0  0  0              4 V2000
   -0.7500   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.0000    0.0000 C   0  0  0  0  0  0
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    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0
    2.5499   -1.4499    0.0000 C   0  0  0  0  0  0
    2.0000   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.4499    0.0000 O   0  0  0  0  0  0
   -1.2999   -2.5499    0.0000 O   0  0  0  0  0  0
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    0.8999   -2.5499    0.0000 C   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 C   0  0  0  0  0  0
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    3.0999   -1.4499    0.0000 O   0  0  0  0  0  0
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    3.6499   -2.0000    0.0000 O   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  28
M  SMT   1 2Na
M  END
>  <NSC>
643812

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643826
  Kekule  10110114002D

 36 35  0  0  0  0              3 V2000
    0.6499   -0.0499    0.0000 O   0  0  0  0  0  0
    0.2500   -0.0499    0.0000 C   0  0  0  0  0  0
    0.2500    0.3499    0.0000 C   0  0  0  0  0  0
   -0.1499    0.3499    0.0000 N   0  0  0  0  0  0
    0.2500    0.7500    0.0000 C   0  0  0  0  0  0
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    1.0499   -0.0499    0.0000 C   0  0  0  0  0  0
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   -0.5500    0.7500    0.0000 C   0  0  0  0  0  0
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M  CHG  1  27  -1
M  CHG  1  32   1
M  END
>  <NSC>
643826

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643834
  Kekule  10110114002D

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M  STY  1   1 SUP

M  SMT   1 2
M  END
>  <NSC>
643834

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643910
  Kekule  10110114002D

 19 20  0  0  0  0              1 V2000
   -0.7500    1.8499    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
643910

>  <STRCTYPE>
K

>  <STRC>

$$$$$
643915
  Kekule  10110114002D

 19 21  0  0  0  0              1 V2000
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
643915

>  <STRCTYPE>
K

>  <STRC>

$$$$$
644735
  Kekule  10110114002D

 29 31  0  0  0  0              1 V2000
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M  END
>  <NSC>
644735

>  <STRCTYPE>
K

>  <STRC>

$$$$$
644794
  Kekule  10110114002D

 36 39  0  0  0  0              1 V2000
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
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 30 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <NSC>
644794

>  <STRCTYPE>
K

>  <STRC>

$$$$$
645033
  Kekule  10110114002D

 25 28  0  0  0  0              1 V2000
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M  END
>  <NSC>
645033

>  <STRCTYPE>
K

>  <STRC>

$$$$$
645547
  Kekule  10110114002D

 23 24  0  0  0  0              1 V2000
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M  END
>  <NSC>
645547

>  <STRCTYPE>
K

>  <STRC>

$$$$$
645567
  Kekule  10110114002D

 34 33  0  0  0  0              4 V2000
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M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
645567

>  <STRCTYPE>
K

>  <STRC>

$$$$$
645727
  Kekule  10110114002D

 20 20  0  0  0  0              1 V2000
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M  END
>  <NSC>
645727

>  <STRCTYPE>
K

>  <STRC>

$$$$$
645987
  Kekule  10110114002D

 18 20  0  0  0  0              1 V2000
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   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
645987

>  <STRCTYPE>
K

>  <STRC>

$$$$$
646189
  Kekule  10110114002D

 21 22  0  0  0  0              1 V2000
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   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <NSC>
646189

>  <STRCTYPE>
K

>  <STRC>

$$$$$
646200
  Kekule  10110114002D

 20 20  0  0  0  0              1 V2000
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.0749    0.0000 C   0  0  0  0  0  0
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   -0.1999    0.4749    0.0000 Se  0  0  0  0  0  0
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    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499   -0.0749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 N   0  0  0  0  0  0
    0.3499    2.1250    0.0000 O   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 O   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 O   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 O   0  0  0  0  0  0
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   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.1749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
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  7 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <NSC>
646200

>  <STRCTYPE>
K

>  <STRC>

$$$$$
646242
  Kekule  10110114002D

 21 22  0  0  0  0              1 V2000
    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
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    2.8250    0.1999    0.0000 C   0  0  0  0  0  0
    3.3750   -0.3499    0.0000 N   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
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   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -3.2249    0.7500    0.0000 O   0  0  0  0  0  0
   -3.7749    0.1999    0.0000 C   0  0  0  0  0  0
   -4.3249   -0.3499    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6 10  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
>  <NSC>
646242

>  <STRCTYPE>
K

>  <STRC>

$$$$$
647363
  Kekule  10110114002D

 27 29  0  0  0  0              1 V2000
   -2.1250    2.1250    0.0000 C   0  0  0  0  0  0
   -2.6749    1.5749    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <NSC>
647363

>  <STRCTYPE>
K

>  <STRC>

$$$$$
647418
  Kekule  10110114002D

 32 34  0  0  0  0              4 V2000
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
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 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  32
M  SMT   1 HCl
M  END
>  <NSC>
647418

>  <STRCTYPE>
K

>  <STRC>

$$$$$
647613
  Kekule  10110114002D

 27 30  0  0  0  0              1 V2000
   -2.3999   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.6250    0.0000 C   0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <NSC>
647613

>  <STRCTYPE>
K

>  <STRC>

$$$$$
647889
  Kekule  10110114002D

 42 47  0  0  0  0              1 V2000
   -4.0499   -0.3499    0.0000 C   0  0  0  0  0  0
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 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <NSC>
647889

>  <STRCTYPE>
K

>  <STRC>

$$$$$
648320
  Kekule  10110114002D

 18 19  0  0  0  0              1 V2000
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 S   0  0  0  0  0  0
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M  END
>  <NSC>
648320

>  <STRCTYPE>
K

>  <STRC>

$$$$$
648419
  Kekule  10110114002D

 30 33  0  0  0  0              1 V2000
   -1.8499    1.8499    0.0000 C   0  0  0  0  0  0
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -2.3999    0.7500    0.0000 C   0  0  0  0  0  0
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    2.5499    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <NSC>
648419

>  <STRCTYPE>
K

>  <STRC>

$$$$$
648422
  Kekule  10110114002D

 24 26  0  0  0  0              1 V2000
   -2.1250    2.1250    0.0000 C   0  0  0  0  0  0
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   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <NSC>
648422

>  <STRCTYPE>
K

>  <STRC>

$$$$$
650573
  Kekule  10110114002D

 22 25  0  0  0  0              1 V2000
   -1.9499    1.3500    0.0000 C   0  0  0  0  0  0
   -1.9499    0.9499    0.0000 C   0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <NSC>
650573

>  <STRCTYPE>
K

>  <STRC>

$$$$$
650792
  Kekule  10110114002D

 25 26  0  0  0  0              1 V2000
   -0.5500    0.7500    0.0000 N   0  0  0  0  0  0
   -0.9499    1.1499    0.0000 C   0  0  0  0  0  0
   -1.3500    1.1499    0.0000 C   0  0  0  0  0  0
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   -1.3500    1.9499    0.0000 C   0  0  0  0  0  0
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   -0.5500    0.3499    0.0000 S   0  0  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <NSC>
650792

>  <STRCTYPE>
K

>  <STRC>

$$$$$
651079
  Kekule  10110114002D

 23 26  0  0  0  0              1 V2000
   -2.1250    1.8499    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
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   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
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   -3.2249   -0.3499    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.1999    0.0000 N   0  0  0  0  0  0
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    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
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   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
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 10 18  1  0  0  0  0
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M  END
>  <NSC>
651079

>  <STRCTYPE>
K

>  <STRC>

$$$$$
651080
  Kekule  10110114002D

 23 26  0  0  0  0              1 V2000
   -2.1250    1.8499    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
651080

>  <STRCTYPE>
K

>  <STRC>

$$$$$
651084
  Kekule  10110114002D

 25 27  0  0  0  0              1 V2000
   -2.1250    1.8499    0.0000 O   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
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   -3.2249    1.2999    0.0000 N   0  0  0  0  0  0
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 24 25  1  0  0  0  0
M  END
>  <NSC>
651084

>  <STRCTYPE>
K

>  <STRC>

$$$$$
651714
  Kekule  10110114002D

 46 49  0  0  0  0              1 V2000
   -5.6999    2.3999    0.0000 N   0  0  0  0  0  0
   -5.1500    2.9500    0.0000 C   0  0  0  0  0  0
   -4.5999    2.3999    0.0000 C   0  0  0  0  0  0
   -4.5999    1.8499    0.0000 C   0  0  0  0  0  0
   -5.1500    1.2999    0.0000 C   0  0  0  0  0  0
   -5.6999    1.8499    0.0000 C   0  0  0  0  0  0
   -4.0499    2.9500    0.0000 C   0  0  0  0  0  0
   -3.5000    2.3999    0.0000 C   0  0  0  0  0  0
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   -3.5000    0.1999    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 23 24  1  0  0  0  0
 45 23  1  6  0  0  0
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 46 24  1  6  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
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 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
>  <NSC>
651714

>  <STRCTYPE>
K

>  <STRC>

$$$$$
652174
  Kekule  10110114002D

 25 27  0  0  0  0              1 V2000
   -2.1250    3.5000    0.0000 C   0  0  0  0  0  0
   -2.1250    2.9500    0.0000 C   0  0  0  0  0  0
   -1.5749    2.3999    0.0000 C   0  0  0  0  0  0
   -1.0249    2.9500    0.0000 C   0  0  0  0  0  0
   -1.0249    3.5000    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
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    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 N   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <NSC>
652174

>  <STRCTYPE>
K

>  <STRC>

$$$$$
652287
  Kekule  10110114002D

 19 21  0  0  0  0              1 V2000
   -2.1499    0.9499    0.0000 S   0  0  0  0  0  0
   -2.5499    0.5500    0.0000 C   0  0  0  0  0  0
   -2.5499    0.1499    0.0000 C   0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <NSC>
652287

>  <STRCTYPE>
K

>  <STRC>

$$$$$
653000
  Kekule  10110114002D

 39 39  0  0  0  0              1 V2000
   -1.0249    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    1.2999    0.0000 N   0  0  0  0  0  0
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   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END
>  <NSC>
653000

>  <STRCTYPE>
K

>  <STRC>

$$$$$
653010
  Kekule  10110114002D

 24 26  0  0  0  0              1 V2000
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
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    0.3499    2.1250    0.0000 C   0  0  0  0  0  0
    0.8999    1.5749    0.0000 C   0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
    0.3499    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 C   0  0  0  0  0  0
    0.3499   -1.1749    0.0000 C   0  0  0  0  0  0
    0.3499   -1.7249    0.0000 Cl  0  0  0  0  0  0
    1.4499   -0.6250    0.0000 O   0  0  0  0  0  0
    1.4499    2.1250    0.0000 N   0  0  0  0  0  0
    2.0000    2.1250    0.0000 O   0  0  0  0  0  0
    1.4499    2.6749    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <NSC>
653010

>  <STRCTYPE>
K

>  <STRC>

$$$$$
653012
  Kekule  10110114002D

 22 24  0  0  0  0              1 V2000
   -2.1250    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 N   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.3499    0.0000 N   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 O   0  0  0  0  0  0
   -0.4749   -0.3499    0.0000 N   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 N   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
    1.1749    1.8499    0.0000 C   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.6250   -0.8999    0.0000 C   0  0  0  0  0  0
    0.6250   -1.4499    0.0000 Cl  0  0  0  0  0  0
    1.7249   -0.3499    0.0000 O   0  0  0  0  0  0
    1.7249    2.3999    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
653012

>  <STRCTYPE>
K

>  <STRC>

$$$$$
653016
  Kekule  10110114002D

 26 29  0  0  0  0              1 V2000
   -2.3999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 N   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 N   0  0  0  0  0  0
   -2.3999    0.1999    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.8499    1.8499    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 N   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 N   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
    0.3499   -0.8999    0.0000 C   0  0  0  0  0  0
    0.3499   -1.4499    0.0000 Cl  0  0  0  0  0  0
    1.4499   -0.3499    0.0000 O   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
    0.3499    2.3999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    1.8499    0.0000 C   0  0  0  0  0  0
    1.4499    2.3999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <NSC>
653016

>  <STRCTYPE>
K

>  <STRC>

$$$$$
653558
  Kekule  10110114002D

 22 21  0  0  0  0              1 V2000
   -2.3999    0.1999    0.0000 Ge  0  0  0  0  0  0
   -2.9500    0.7500    0.0000 C   0  0  0  0  0  0
   -3.5000    0.1999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 O   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.3499    1.2999    0.0000 O   0  0  0  0  0  0
    0.8999    0.1999    0.0000 O   0  0  0  0  0  0
    1.4499    0.7500    0.0000 Ge  0  0  0  0  0  0
    2.0000    0.1999    0.0000 C   0  0  0  0  0  0
    2.5499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 C   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
653558

>  <STRCTYPE>
K

>  <STRC>

$$$$$
654259
  Kekule  10110114002D

 33 34  0  0  0  0              4 V2000
   -3.5000   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.4499    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.4499    0.0000 C   0  0  0  0  0  0
   -4.0499   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 O   0  0  0  0  0  0
   -1.2999   -0.8999    0.0000 N   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 O   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 N   0  0  0  0  0  0
    0.3499   -0.8999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
    1.4499   -0.3499    0.0000 C   0  0  0  0  0  0
    2.0000   -0.8999    0.0000 C   0  0  0  0  0  0
    1.4499   -1.4499    0.0000 C   0  0  0  0  0  0
    0.8999   -1.4499    0.0000 C   0  0  0  0  0  0
    2.5499   -0.8999    0.0000 O   0  0  0  0  0  0
   -0.1999   -2.0000    0.0000 Cl  0  0  0  0  0  0
   -2.3999   -2.0000    0.0000 N   0  0  0  0  0  0
   -1.8499   -2.0000    0.0000 C   0  0  0  0  0  0
   -1.8499   -2.5499    0.0000 O   0  0  0  0  0  0
   -1.2999   -2.0000    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.0000    0.0000 N   0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0
    3.0999   -0.8999    0.0000 C   0  0  0  0  0  0
    3.6499   -0.3499    0.0000 N   0  0  0  0  0  0
    4.1999   -0.3499    0.0000 C   0  0  0  0  0  0
    4.7500   -0.8999    0.0000 C   0  0  0  0  0  0
    3.6499   -1.4499    0.0000 N   0  0  0  0  0  0
    4.1999   -1.4499    0.0000 C   0  0  0  0  0  0
    5.2999   -0.8999    0.0000 Br  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  20
M  SMT   1 HCl
M  END
>  <NSC>
654259

>  <STRCTYPE>
K

>  <STRC>

$$$$$
654705
  Kekule  10110114002D

 20 21  0  0  0  0              1 V2000
   -3.2249    0.1999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.1999    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.8999    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.6749    1.2999    0.0000 O   0  0  0  0  0  0
   -2.6749   -1.4499    0.0000 O   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 N   0  0  0  0  0  0
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    1.1749    1.8499    0.0000 C   0  0  0  0  0  0
    1.1749    2.3999    0.0000 O   0  0  0  0  0  0
    1.7249    1.2999    0.0000 O   0  0  0  0  0  0
    2.2749    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
654705

>  <STRCTYPE>
K

>  <STRC>

$$$$$
656243
  Kekule  10110114002D

 17 19  0  0  0  0              6 V2000
    0.3865   -1.2574    0.0000 C   0  0  0  0  0  0
    0.3865   -1.9674    0.0000 C   0  0  0  0  0  0
    1.0015   -2.3224    0.0000 C   0  0  0  0  0  0
    1.6165   -1.9674    0.0000 C   0  0  0  0  0  0
    1.6165   -1.2574    0.0000 C   0  0  0  0  0  0
    1.0015   -0.9024    0.0000 C   0  0  0  0  0  0
   -0.2884   -1.0385    0.0000 C   0  0  0  0  0  0
   -0.7064   -1.6124    0.0000 C   0  0  0  0  0  0
   -0.2884   -2.1865    0.0000 S   0  0  0  0  0  0
    2.2915   -2.1865    0.0000 S   0  0  0  0  0  0
    2.7085   -1.6124    0.0000 C   0  0  0  0  0  0
    2.2915   -1.0385    0.0000 C   0  0  0  0  0  0
    1.0015   -3.2224    0.0000 O   0  0  0  0  0  0
    1.0015   -0.0024    0.0000 O   0  0  0  0  0  0
    3.6085   -1.6124    0.0000 C   0  0  0  0  0  0
    3.9634   -0.9976    0.0000 O   0  0  0  0  0  0
    3.9634   -2.2273    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  17
M  SMT   1 CO2H
M  SBV   1  17   -0.8999    0.0000
M  END
>  <NSC>
656243

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657278
  Kekule  10110114002D

 21 24  0  0  0  0              1 V2000
   -1.2999    1.5749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    1.5749    0.0000 O   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -2.9500    0.4749    0.0000 O   0  0  0  0  0  0
   -0.1999    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 O   0  0  0  0  0  0
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
    0.3499    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 N   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 C   0  0  0  0  0  0
    1.4499    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.6250    0.0000 C   0  0  0  0  0  0
    1.4499   -1.1749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <NSC>
657278

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657298
  Kekule  10110114002D

 30 31  0  0  0  0             20 V2000
    0.1254   -0.8185    0.0000 C   0  0  0  0  0  0
    0.8264   -1.2224    0.0000 N   0  0  0  0  0  0
    1.5164   -0.8224    0.0000 C   0  0  0  0  0  0
    1.5164   -0.0124    0.0000 C   0  0  0  0  0  0
    0.8264    0.3874    0.0000 C   0  0  0  0  0  0
    0.1264   -0.0124    0.0000 C   0  0  0  0  0  0
    1.5064    0.7774    0.0000 C   0  0  0  0  0  0
    0.1264    0.7874    0.0000 O   0  0  0  0  0  0
    0.8264   -2.0225    0.0000 C   0  0  0  0  0  0
    1.5194   -2.4224    0.0000 C   0  0  0  0  0  0
    3.5874   -0.9975    0.0000 Cl  0  0  0  0  0  0
   -0.5735    0.3944    0.0000 C   0  0  0  0  0  0
   -0.5715    1.2044    0.0000 O   0  0  0  0  0  0
   -1.2765   -0.0085    0.0000 C   0  0  0  0  0  0
   -1.9765    0.3985    0.0000 C   0  0  0  0  0  0
   -2.6795   -0.0045    0.0000 C   0  0  0  0  0  0
   -3.3805    0.4004    0.0000 C   0  0  0  0  0  0
   -4.0824   -0.0045    0.0000 C   0  0  0  0  0  0
   -4.0824   -0.8145    0.0000 C   0  0  0  0  0  0
   -3.3805   -1.2195    0.0000 C   0  0  0  0  0  0
   -2.6795   -0.8145    0.0000 C   0  0  0  0  0  0
    2.2064    0.3704    0.0000 C   0  0  0  0  0  0
    2.9094    0.7735    0.0000 C   0  0  0  0  0  0
    3.6104    0.3685    0.0000 C   0  0  0  0  0  0
    4.3124    0.7735    0.0000 C   0  0  0  0  0  0
    4.3124    1.5834    0.0000 C   0  0  0  0  0  0
    3.6104    1.9884    0.0000 C   0  0  0  0  0  0
    2.9094    1.5834    0.0000 C   0  0  0  0  0  0
    5.0135    1.9884    0.0000 C   0  0  0  0  0  0
   -4.7835   -1.2195    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1   8
M  SBL   1  1   8
M  SMT   1 HO
M  SBV   1   8    0.6999   -0.3999
M  SAL   2  2   9  10
M  SBL   2  1   4
M  SMT   2 Et
M  SBV   2   4    0.0000    0.7999
M  SAL   3  1  11
M  SMT   3 HCl
M  SAL   4  1  30
M  SBL   4  1  22
M  SMT   4 Me
M  SBV   4  22    0.7010    0.4050
M  SAL   5  1  29
M  SBL   5  1  30
M  SMT   5 Me
M  SBV   5  30   -0.7010   -0.4050
M  END
>  <NSC>
657298

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657446
  Kekule  10110114002D

 28 30  0  0  0  0              6 V2000
    3.9249    1.0249    0.0000 C   0  0  0  0  0  0
    3.3750    1.5749    0.0000 C   0  0  0  0  0  0
    2.8250    1.0249    0.0000 C   0  0  0  0  0  0
    2.8250    0.4749    0.0000 C   0  0  0  0  0  0
    3.3750   -0.0749    0.0000 C   0  0  0  0  0  0
    3.9249    0.4749    0.0000 C   0  0  0  0  0  0
    4.4749   -0.0749    0.0000 N   0  0  0  0  0  0
    4.4749   -0.6250    0.0000 O   0  0  0  0  0  0
    5.0250    0.4749    0.0000 O   0  0  0  0  0  0
    5.5749   -0.0749    0.0000 Cl  0  5  0  0  0  0
    2.2749   -0.0749    0.0000 C   0  0  0  0  0  0
    2.2749   -0.6250    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 N   0  3  0  0  0  0
    1.1749   -0.6250    0.0000 C   0  0  0  0  0  0
    1.7249   -1.1749    0.0000 S   0  0  0  0  0  0
    0.6250   -1.1749    0.0000 S   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 O   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.7249    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.7249    0.0000 C   0  0  0  0  0  0
   -2.1250   -2.2749    0.0000 C   0  0  0  0  0  0
   -1.5749   -2.8250    0.0000 C   0  0  0  0  0  0
   -1.0249   -2.2749    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.8250    0.0000 O   0  0  0  0  0  0
   -0.4749   -3.3750    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1  10  -1
M  CHG  1  13   1
M  STY  1   1 SUP
M  SAL   1  1  10
M  SMT   1 Cl-
M  END
>  <NSC>
657446

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657449
  Kekule  10110114002D

 14 14  0  0  0  0              1 V2000
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.8999    0.0000 O   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 O   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 O   0  0  0  0  0  0
    0.3499    0.7500    0.0000 N   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    0.8999    1.8499    0.0000 S   0  0  0  0  0  0
    1.4499    0.7500    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <NSC>
657449

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657456
  Kekule  10110114002D

 24 27  0  0  0  0              1 V2000
   -4.0499   -0.8999    0.0000 C   0  0  0  0  0  0
   -3.5000   -1.4499    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.9500   -0.3499    0.0000 C   0  0  0  0  0  0
   -3.5000    0.1999    0.0000 C   0  0  0  0  0  0
   -4.0499   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999   -1.4499    0.0000 N   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.4499    0.0000 O   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 N   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 N   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 S   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 N   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    1.4499    1.8499    0.0000 C   0  0  0  0  0  0
    2.0000    2.3999    0.0000 C   0  0  0  0  0  0
    2.5499    1.8499    0.0000 C   0  0  0  0  0  0
    2.5499    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    1.2999    0.0000 C   0  0  0  0  0  0
    3.0999    2.3999    0.0000 Br  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <NSC>
657456

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657457
  Kekule  10110114002D

 33 36  0  0  0  0              1 V2000
   -4.0499    1.5749    0.0000 C   0  0  0  0  0  0
   -3.5000    2.1250    0.0000 C   0  0  0  0  0  0
   -2.9500    1.5749    0.0000 C   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -3.5000    0.4749    0.0000 C   0  0  0  0  0  0
   -4.0499    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 S   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 N   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 N   0  0  0  0  0  0
   -1.2999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.2999    2.6749    0.0000 O   0  0  0  0  0  0
    0.3499    1.0249    0.0000 N   0  0  0  0  0  0
    1.4499    1.0249    0.0000 S   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 N   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
    2.5499   -0.6250    0.0000 C   0  0  0  0  0  0
    3.0999   -0.0749    0.0000 C   0  0  0  0  0  0
    3.6499   -0.6250    0.0000 C   0  0  0  0  0  0
    3.6499   -1.1749    0.0000 C   0  0  0  0  0  0
    3.0999   -1.7249    0.0000 C   0  0  0  0  0  0
    2.5499   -1.1749    0.0000 C   0  0  0  0  0  0
    4.1999   -1.7249    0.0000 Br  0  0  0  0  0  0
   -3.5000   -0.0749    0.0000 O   0  0  0  0  0  0
   -2.9500   -0.6250    0.0000 C   0  0  0  0  0  0
   -4.5999    0.4749    0.0000 O   0  0  0  0  0  0
   -4.5999   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.5999    2.1250    0.0000 O   0  0  0  0  0  0
   -5.1500    1.5749    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <NSC>
657457

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657547
  Kekule  10110114002D

 20 22  0  0  0  0             10 V2000
   -0.2969    0.4813    0.0000 C   0  0  0  0  0  0
   -0.2969   -0.4386    0.0000 C   0  0  0  0  0  0
    0.4960   -0.8966    0.0000 C   0  0  0  0  0  0
    1.2900   -0.4426    0.0000 C   0  0  0  0  0  0
    1.2900    0.4773    0.0000 C   0  0  0  0  0  0
    0.4960    0.9353    0.0000 C   0  0  0  0  0  0
   -1.1719    0.7663    0.0000 S   0  0  0  0  0  0
   -1.7119    0.0213    0.0000 C   0  0  0  0  0  0
   -1.1719   -0.7226    0.0000 C   0  0  0  0  0  0
    2.1650   -0.7266    0.0000 S   0  0  0  0  0  0
    2.7050    0.0173    0.0000 C   0  0  0  0  0  0
    2.1650    0.7613    0.0000 C   0  0  0  0  0  0
    0.4980    1.8353    0.0000 O   0  0  0  0  0  0
    0.4950   -1.7966    0.0000 O   0  0  0  0  0  0
    2.4430    1.6173    0.0000 C   0  0  0  0  0  0
    3.3429    1.8087    0.0000 O   0  0  0  0  0  0
    1.8273    2.3009    0.0000 C   0  0  0  0  0  0
   -1.4499   -1.5786    0.0000 C   0  0  0  0  0  0
   -2.3498   -1.7700    0.0000 O   0  0  0  0  0  0
   -0.8342   -2.2623    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  18  19  20
M  SBL   1  1  15
M  SMT   1 Ac
M  SBV   1  15    0.2779    0.8560
M  SAL   2  3  15  16  17
M  SBL   2  1  18
M  SMT   2 Ac
M  SBV   2  18   -0.2780   -0.8560
M  END
>  <NSC>
657547

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657598
  Kekule  10110114002D

 29 31  0  0  0  0              6 V2000
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 N   0  3  0  0  0  0
    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    1.4499   -0.6250    0.0000 S   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.6250    0.0000 S   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.1999   -2.2749    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.8250    0.0000 C   0  0  0  0  0  0
   -1.2999   -2.2749    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.7500   -3.3750    0.0000 N   0  0  0  0  0  0
   -1.2999   -3.9249    0.0000 O   0  0  0  0  0  0
   -0.1999   -3.9249    0.0000 O   0  0  0  0  0  0
    2.5499    1.0249    0.0000 C   0  0  0  0  0  0
    3.0999    0.4749    0.0000 C   0  0  0  0  0  0
    3.6499    1.0249    0.0000 C   0  0  0  0  0  0
    3.6499    1.5749    0.0000 C   0  0  0  0  0  0
    3.0999    2.1250    0.0000 C   0  0  0  0  0  0
    2.5499    1.5749    0.0000 C   0  0  0  0  0  0
    3.0999    2.6749    0.0000 N   0  0  0  0  0  0
    2.5499    3.2249    0.0000 O   0  0  0  0  0  0
    3.6499    3.2249    0.0000 O   0  0  0  0  0  0
    4.1999   -0.6250    0.0000 Cl  0  5  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1   2   1
M  CHG  1  29  -1
M  STY  1   1 SUP
M  SAL   1  1  29
M  SMT   1 Cl-
M  END
>  <NSC>
657598

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657603
  Kekule  10110114002D

 27 29  0  0  0  0              6 V2000
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 C   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 N   0  0  0  0  0  0
    1.7249    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 N   0  3  0  0  0  0
    2.2749   -0.3499    0.0000 S   0  0  0  0  0  0
    2.2749   -0.8999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.8999    0.0000 C   0  0  0  0  0  0
    0.6250   -1.4499    0.0000 C   0  0  0  0  0  0
    0.0749   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.0000    0.0000 C   0  0  0  0  0  0
    0.0749   -2.5499    0.0000 C   0  0  0  0  0  0
    0.6250   -2.0000    0.0000 C   0  0  0  0  0  0
   -1.0249   -2.5499    0.0000 N   0  0  0  0  0  0
   -1.5749   -2.0000    0.0000 O   0  0  0  0  0  0
   -1.0249   -3.0999    0.0000 O   0  0  0  0  0  0
    1.1749    1.8499    0.0000 O   0  0  0  0  0  0
    2.2749    1.2999    0.0000 C   0  0  0  0  0  0
    2.8250    0.7500    0.0000 C   0  0  0  0  0  0
    3.3750    1.2999    0.0000 C   0  0  0  0  0  0
    3.9249   -0.8999    0.0000 Br  0  5  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  10   1
M  CHG  1  27  -1
M  STY  1   1 SUP
M  SAL   1  1  27
M  SMT   1 Br-
M  END
>  <NSC>
657603

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657722
  Kekule  10110114002D

 32 34  0  0  0  0              1 V2000
   -3.5000   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.9500    0.1999    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.9500   -1.4499    0.0000 C   0  0  0  0  0  0
   -3.5000   -0.8999    0.0000 C   0  0  0  0  0  0
   -2.9500    0.7500    0.0000 Cl  0  0  0  0  0  0
   -1.8499    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 S   0  0  0  0  0  0
   -1.8499   -0.8999    0.0000 O   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 O   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 O   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 O   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 N   0  0  0  0  0  0
    1.4499    0.1999    0.0000 C   0  0  0  0  0  0
    2.0000   -0.3499    0.0000 C   0  0  0  0  0  0
    2.5499    0.1999    0.0000 C   0  0  0  0  0  0
    2.5499    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    2.0000   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
   -0.1999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.7500    2.3999    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <NSC>
657722

>  <STRCTYPE>
K

>  <STRC>

$$$$$
657799
  Kekule  10110114002D

 34 34  0  0  0  0              4 V2000
   -2.6749   -0.0749    0.0000 C   0  0  0  0  0  0
   -3.2249   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.6749   -1.7249    0.0000 C   0  0  0  0  0  0
   -3.2249   -1.1749    0.0000 C   0  0  0  0  0  0
   -3.7749   -0.0749    0.0000 O   0  0  0  0  0  0
   -4.3249   -0.6250    0.0000 C   0  0  0  0  0  0
   -3.7749   -1.7249    0.0000 O   0  0  0  0  0  0
   -4.3249   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 N   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.6250   -0.0749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.6250    0.0000 C   0  0  0  0  0  0
    1.7249   -0.0749    0.0000 C   0  0  0  0  0  0
    2.2749   -0.6250    0.0000 C   0  0  0  0  0  0
    2.2749   -1.1749    0.0000 C   0  0  0  0  0  0
    2.8250   -0.0749    0.0000 C   0  0  0  0  0  0
    3.3750   -0.6250    0.0000 C   0  0  0  0  0  0
    3.3750   -1.1749    0.0000 C   0  0  0  0  0  0
    2.8250   -1.7249    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 N   0  0  0  0  0  0
    2.2749    0.4749    0.0000 C   0  0  0  0  0  0
    2.2749    1.0249    0.0000 C   0  0  0  0  0  0
    2.8250    0.4749    0.0000 C   0  0  0  0  0  0
    2.8250   -2.2749    0.0000 O   0  0  0  0  0  0
    3.9249   -1.7249    0.0000 O   0  0  0  0  0  0
    5.0250   -1.1749    0.0000 Cl  0  0  0  0  0  0
    1.1749    0.4749    0.0000 C   0  0  0  0  0  0
    4.4749   -1.7249    0.0000 C   0  0  0  0  0  0
    3.3750   -2.8250    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 32  3  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  31
M  SMT   1 HCl
M  END
>  <NSC>
657799

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658139
  Kekule  10110114002D

 38 43  0  0  0  0              1 V2000
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 C   0  0  0  0  0  0
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   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
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    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 C   0  0  0  0  0  0
    1.1749   -0.8999    0.0000 C   0  0  0  0  0  0
    0.6250   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 N   0  0  0  0  0  0
    0.0749    1.2999    0.0000 N   0  0  0  0  0  0
    1.7249    0.1999    0.0000 N   0  0  0  0  0  0
    1.7249    0.7500    0.0000 O   0  0  0  0  0  0
    2.2749   -0.3499    0.0000 O   0  0  0  0  0  0
    0.6250   -2.0000    0.0000 N   0  0  0  0  0  0
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    0.0749   -2.5499    0.0000 O   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 N   0  0  0  0  0  0
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   -3.2249   -0.3499    0.0000 O   0  0  0  0  0  0
   -1.5749    2.9500    0.0000 C   0  0  0  0  0  0
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   -0.4749    2.9500    0.0000 C   0  0  0  0  0  0
   -0.4749    2.3999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 C   0  0  0  0  0  0
   -1.5749    2.3999    0.0000 C   0  0  0  0  0  0
    1.7249    2.9500    0.0000 C   0  0  0  0  0  0
    1.1749    3.5000    0.0000 C   0  0  0  0  0  0
    0.6250    2.9500    0.0000 C   0  0  0  0  0  0
    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
    1.1749    1.8499    0.0000 C   0  0  0  0  0  0
    1.7249    2.3999    0.0000 C   0  0  0  0  0  0
    0.0749    3.5000    0.0000 C   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 19 21  2  0  0  0  0
 19 20  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <NSC>
658139

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658144
  Kekule  10110114002D

 20 22  0  0  0  0              1 V2000
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
658144

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658285
  Kekule  10110114002D

 21 23  0  0  0  0              1 V2000
   -3.2249    0.4749    0.0000 C   0  0  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <NSC>
658285

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658293
  Kekule  10110114002D

 26 27  0  0  0  0              6 V2000
   -2.3999   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
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M  CHG  1   9   1
M  CHG  1  25  -1
M  STY  1   1 SUP
M  SAL   1  1  25
M  SMT   1 Cl-
M  END
>  <NSC>
658293

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658350
  Kekule  10110114002D

 34 37  0  0  0  0              1 V2000
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    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
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M  END
>  <NSC>
658350

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658388
  Kekule  10110114002D

 23 24  0  0  0  0              4 V2000
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  1  2  2  0  0  0  0
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M  STY  1   1 SUP
M  SAL   1  1  23
M  SMT   1 HCl
M  END
>  <NSC>
658388

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658494
  Kekule  10110114002D

 32 35  0  0  0  0              1 V2000
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   -0.1999    0.1999    0.0000 C   0  0  0  0  0  0
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 28 30  1  0  0  0  0
M  END
>  <NSC>
658494

>  <STRCTYPE>
K

>  <STRC>

$$$$$
658709
  Kekule  10110114002D

 22 23  0  0  0  0              1 V2000
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    2.8250    0.4749    0.0000 O   0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 10 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <NSC>
658709

>  <STRCTYPE>
K

>  <STRC>

$$$$$
659174
  Kekule  10110114002D

 24 23  0  0  0  0              1 V2000
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -2.6749   -0.3499    0.0000 Cl  0  0  0  0  0  0
   -3.2249    0.1999    0.0000 F   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 F   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    0.7500    0.0000 F   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 F   0  0  0  0  0  0
   -1.0249    0.7500    0.0000 F   0  0  0  0  0  0
   -1.5749   -0.3499    0.0000 O   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 O   0  0  0  0  0  0
    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    0.6250   -0.3499    0.0000 O   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    0.7500    0.0000 F   0  0  0  0  0  0
    0.6250    1.2999    0.0000 F   0  0  0  0  0  0
    1.1749    0.7500    0.0000 F   0  0  0  0  0  0
    1.7249    0.1999    0.0000 C   0  0  0  0  0  0
    2.2749    0.1999    0.0000 F   0  0  0  0  0  0
    1.7249    0.7500    0.0000 F   0  0  0  0  0  0
    1.7249   -0.3499    0.0000 Cl  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <NSC>
659174

>  <STRCTYPE>
K

>  <STRC>

$$$$$
659501
  Kekule  10110114002D

 18 20  0  0  0  0              1 V2000
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 O   0  0  0  0  0  0
    0.6250    0.1999    0.0000 S   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 N   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 O   0  0  0  0  0  0
    1.1749    1.2999    0.0000 N   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <NSC>
659501

>  <STRCTYPE>
K

>  <STRC>

$$$$$
659999
  Kekule  10110114002D

 28 29  0  0  0  0              4 V2000
   -2.6749   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.7249    0.0000 C   0  0  0  0  0  0
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   -2.6749   -1.7249    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 O   0  0  0  0  0  0
   -2.1250   -2.8250    0.0000 O   0  0  0  0  0  0
   -1.0249   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 O   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.7249    0.0000 C   0  0  0  0  0  0
    0.0749   -2.2749    0.0000 Br  0  0  0  0  0  0
   -1.0249   -2.2749    0.0000 C   0  0  0  0  0  0
   -1.0249   -2.8250    0.0000 O   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 N   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 N   0  0  0  0  0  0
    1.1749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.6250   -1.1749    0.0000 C   0  0  0  0  0  0
    1.7249    0.4749    0.0000 C   0  0  0  0  0  0
    2.2749   -0.0749    0.0000 C   0  0  0  0  0  0
    2.8250    0.4749    0.0000 O   0  0  0  0  0  0
    3.3750   -0.0749    0.0000 C   0  0  0  0  0  0
    3.9249    0.4749    0.0000 C   0  0  0  0  0  0
    4.4749   -0.0749    0.0000 O   0  0  0  0  0  0
    5.0250   -1.1749    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  28
M  SMT   1 HCl
M  END
>  <NSC>
659999

>  <STRCTYPE>
K

>  <STRC>

$$$$$
662306
  Kekule  10110114002D

 29 33  0  0  0  0              1 V2000
   -1.5749    2.3999    0.0000 C   0  0  0  0  0  0
   -2.1250    2.9500    0.0000 C   0  0  0  0  0  0
   -2.6749    2.3999    0.0000 C   0  0  0  0  0  0
   -2.6749    1.8499    0.0000 C   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    1.8499    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 N   0  0  0  0  0  0
   -0.4749    1.8499    0.0000 C   0  0  0  0  0  0
   -0.4749    2.3999    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    1.8499    0.0000 N   0  0  0  0  0  0
    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
    0.0749    2.9500    0.0000 C   0  0  0  0  0  0
    1.7249    2.3999    0.0000 C   0  0  0  0  0  0
    1.7249    1.8499    0.0000 O   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    1.1749    0.7500    0.0000 O   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    0.0749    0.7500    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
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    0.6250   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 O   0  0  0  0  0  0
   -1.5749   -0.3499    0.0000 C   0  0  0  0  0  0
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    0.6250   -2.0000    0.0000 C   0  0  0  0  0  0
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    1.7249   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 19 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <NSC>
662306

>  <STRCTYPE>
K

>  <STRC>

$$$$$
662553
  Kekule  10110114002D

 22 25  0  0  0  0              1 V2000
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999    0.7500    0.0000 N   0  0  0  0  0  0
   -1.8499    1.8499    0.0000 C   0  0  0  0  0  0
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   -0.7500    1.2999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.3499    0.0000 C   0  0  0  0  0  0
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    0.3499    0.7500    0.0000 N   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
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   -1.2999   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 C   0  0  0  0  0  0
    0.3499    1.8499    0.0000 C   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 C   0  0  0  0  0  0
    0.3499   -1.4499    0.0000 C   0  0  0  0  0  0
    0.8999   -1.4499    0.0000 C   0  0  0  0  0  0
    1.4499   -0.8999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
   -2.3999    2.3999    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <NSC>
662553

>  <STRCTYPE>
K

>  <STRC>

$$$$$
662825
  Kekule  10110114002D

 15 14  0  0  0  0              1 V2000
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499    0.4749    0.0000 C   0  0  0  0  0  0
   -0.1999    1.0249    0.0000 Cl  0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    1.4499    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 Cl  0  0  0  0  0  0
    0.8999    1.5749    0.0000 Br  0  0  0  0  0  0
   -0.7500    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.6250    0.0000 Br  0  0  0  0  0  0
   -1.8499    0.4749    0.0000 C   0  0  0  0  0  0
   -2.3999    1.0249    0.0000 Cl  0  0  0  0  0  0
   -1.2999    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <NSC>
662825

>  <STRCTYPE>
K

>  <STRC>

$$$$$
663996
  Kekule  10110114002D

 18 20  0  0  0  0              1 V2000
   -0.4749    1.2999    0.0000 C   0  0  0  0  0  0
    0.0749    1.8499    0.0000 C   0  0  0  0  0  0
    0.6250    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.0249    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.8999    0.0000 C   0  0  0  0  0  0
    0.0749   -0.3499    0.0000 C   0  0  0  0  0  0
    1.1749    0.1999    0.0000 O   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
   -1.0249    1.8499    0.0000 N   0  0  0  0  0  0
   -1.5749    1.2999    0.0000 C   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 N   0  0  0  0  0  0
   -2.1250    1.8499    0.0000 O   0  0  0  0  0  0
   -2.6749    1.2999    0.0000 C   0  0  0  0  0  0
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <NSC>
663996

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664173
  Kekule  10110114002D

 23 25  0  0  0  0             10 V2000
   -0.3400    0.4499    0.0000 C   0  0  0  0  0  0
    0.2399    0.1199    0.0000 N   0  0  0  0  0  0
    0.8299    0.4499    0.0000 C   0  0  0  0  0  0
    0.8299    1.1299    0.0000 C   0  0  0  0  0  0
    0.2399    1.4599    0.0000 C   0  0  0  0  0  0
   -0.3400    1.1299    0.0000 C   0  0  0  0  0  0
   -0.9300    0.1199    0.0000 C   0  0  0  0  0  0
   -1.5099    0.4499    0.0000 C   0  0  0  0  0  0
   -1.5099    1.1299    0.0000 C   0  0  0  0  0  0
   -0.9300    1.4599    0.0000 C   0  0  0  0  0  0
    1.3799    0.1199    0.0000 C   0  0  0  0  0  0
    1.3799   -0.5600    0.0000 C   0  0  0  0  0  0
    1.9599   -0.8800    0.0000 C   0  0  0  0  0  0
    2.5499   -0.5600    0.0000 C   0  0  0  0  0  0
    2.5499    0.1199    0.0000 C   0  0  0  0  0  0
    1.9599    0.4499    0.0000 C   0  0  0  0  0  0
    1.9599   -1.4700    0.0000 O   0  0  0  0  0  0
    2.5488   -1.8099    0.0000 C   0  0  0  0  0  0
    0.2399   -0.1700    0.0000 H   0  0  0  0  0  0
    0.2399    1.9799    0.0000 O   0  0  0  0  0  0
   -2.0299    1.4899    0.0000 N   0  0  0  0  0  0
   -2.6447    1.1993    0.0000 C   0  0  0  0  0  0
   -1.9743    2.1677    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  17  18
M  SBL   1  1  20
M  SMT   1 OMe
M  SBV   1  20    0.0000    0.5899
M  SAL   2  3  21  22  23
M  SBL   2  1  15
M  SMT   2 Me2N
M  SBV   2  15    0.5199   -0.3599
M  END
>  <NSC>
664173

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664181
  Kekule  10110114002D

 26 26  0  0  0  0              1 V2000
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 O   0  0  0  0  0  0
   -1.0249   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 O   0  0  0  0  0  0
    1.1749    1.0249    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250   -0.6250    0.0000 F   0  0  0  0  0  0
    1.7249    0.4749    0.0000 F   0  0  0  0  0  0
    1.7249   -0.6250    0.0000 F   0  0  0  0  0  0
    1.1749    1.5749    0.0000 F   0  0  0  0  0  0
    1.7249    1.0249    0.0000 F   0  0  0  0  0  0
    1.7249    1.5749    0.0000 F   0  0  0  0  0  0
   -1.5749    0.4749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 O   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.6749    0.4749    0.0000 F   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 F   0  0  0  0  0  0
   -2.6749   -0.6250    0.0000 F   0  0  0  0  0  0
   -2.1250    1.0249    0.0000 C   0  0  0  0  0  0
   -2.1250    1.5749    0.0000 F   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 F   0  0  0  0  0  0
   -2.6749    1.5749    0.0000 F   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <NSC>
664181

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664286
  Kekule  10110114002D

 18 20  0  0  0  0              1 V2000
   -2.9500    1.5749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.5749    0.0000 N   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 O   0  0  0  0  0  0
   -2.9500    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 N   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 N   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499    1.0249    0.0000 C   0  0  0  0  0  0
    2.0000    0.4749    0.0000 C   0  0  0  0  0  0
    2.0000   -0.0749    0.0000 C   0  0  0  0  0  0
    1.4499   -0.6250    0.0000 C   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.3499   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.0749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <NSC>
664286

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664298
  Kekule  10110114002D

 15 16  0  0  0  0              1 V2000
   -2.6749    0.7500    0.0000 C   0  0  0  0  0  0
   -2.1250    1.2999    0.0000 O   0  0  0  0  0  0
   -1.5749    0.7500    0.0000 C   0  0  0  0  0  0
   -1.5749    0.1999    0.0000 N   0  0  0  0  0  0
   -2.6749    0.1999    0.0000 C   0  0  0  0  0  0
   -1.0249    1.2999    0.0000 N   0  0  0  0  0  0
   -0.4749    0.7500    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
    1.7249    0.7500    0.0000 C   0  0  0  0  0  0
    1.1749    1.2999    0.0000 C   0  0  0  0  0  0
    0.6250    0.7500    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749   -0.3499    0.0000 C   0  0  0  0  0  0
    1.7249    0.1999    0.0000 C   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <NSC>
664298

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664327
  Kekule  10110114002D

 20 20  0  0  0  0              1 V2000
   -0.1999    1.8499    0.0000 O   0  0  0  0  0  0
   -0.7500    1.2999    0.0000 C   0  0  0  0  0  0
   -1.2999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.2999    1.8499    0.0000 C   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -1.8499    2.3999    0.0000 F   0  0  0  0  0  0
   -0.7500    2.3999    0.0000 F   0  0  0  0  0  0
   -1.8499    1.8499    0.0000 F   0  0  0  0  0  0
   -1.8499    1.2999    0.0000 F   0  0  0  0  0  0
   -1.8499    0.1999    0.0000 F   0  0  0  0  0  0
   -1.2999    0.1999    0.0000 F   0  0  0  0  0  0
    0.3499    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    1.8499    0.0000 O   0  0  0  0  0  0
    0.8999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    0.1999    0.0000 N   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.4499    0.0000 C   0  0  0  0  0  0
    0.3499   -0.8999    0.0000 C   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <NSC>
664327

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664329
  Kekule  10110114002D

 21 21  0  0  0  0              1 V2000
   -2.3999   -0.0749    0.0000 C   0  0  0  0  0  0
   -2.3999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.1749    0.0000 Cl  0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 N   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 O   0  0  0  0  0  0
   -0.1999    0.4749    0.0000 C   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
    1.4499    0.4749    0.0000 O   0  0  0  0  0  0
    0.8999    1.0249    0.0000 C   0  0  0  0  0  0
    0.8999    1.5749    0.0000 F   0  0  0  0  0  0
    0.3499    1.0249    0.0000 F   0  0  0  0  0  0
    1.4499    1.0249    0.0000 F   0  0  0  0  0  0
    0.8999   -0.0749    0.0000 C   0  0  0  0  0  0
    0.8999   -0.6250    0.0000 F   0  0  0  0  0  0
    0.3499   -0.0749    0.0000 F   0  0  0  0  0  0
    1.4499   -0.0749    0.0000 F   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <NSC>
664329

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664331
  Kekule  10110114002D

 17 19  0  0  0  0              1 V2000
   -0.7500   -1.1749    0.0000 N   0  0  0  0  0  0
   -1.8499   -1.1749    0.0000 O   0  0  0  0  0  0
   -1.2999   -0.0749    0.0000 N   0  0  0  0  0  0
   -0.7500    1.5749    0.0000 C   0  0  0  0  0  0
   -0.7500    1.0249    0.0000 C   0  0  0  0  0  0
   -1.2999    0.4749    0.0000 C   0  0  0  0  0  0
   -1.8499    1.0249    0.0000 C   0  0  0  0  0  0
   -1.8499    1.5749    0.0000 C   0  0  0  0  0  0
   -1.2999    2.1250    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.8499   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.7500   -1.7249    0.0000 C   0  0  0  0  0  0
    0.3499    1.0249    0.0000 C   0  0  0  0  0  0
    0.3499    1.5749    0.0000 C   0  0  0  0  0  0
   -0.1999    2.1250    0.0000 C   0  0  0  0  0  0
   -0.1999    2.6749    0.0000 O   0  0  0  0  0  0
    0.8999    0.4749    0.0000 C   0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <NSC>
664331

>  <STRCTYPE>
K

>  <STRC>

$$$$$
664704
  Kekule  10110114002D

 20 23  0  0  0  0             12 V2000
   -0.4109    1.1415    0.0000 C   0  0  0  0  0  0
   -0.5709    0.4505    0.0000 C   0  0  0  0  0  0
   -0.1219   -0.1084    0.0000 C   0  0  0  0  0  0
    0.5880   -0.1084    0.0000 C   0  0  0  0  0  0
    1.0330    0.4505    0.0000 C   0  0  0  0  0  0
    0.8740    1.1455    0.0000 C   0  0  0  0  0  0
   -0.9300    1.6265    0.0000 C   0  0  0  0  0  0
   -1.6089    1.4185    0.0000 C   0  0  0  0  0  0
   -1.7689    0.7265    0.0000 C   0  0  0  0  0  0
   -1.2499    0.2424    0.0000 C   0  0  0  0  0  0
    0.2330   -1.2004    0.0000 C   0  0  0  0  0  0
    0.8070   -0.7834    0.0000 C   0  0  0  0  0  0
    0.3070   -1.9074    0.0000 C   0  0  0  0  0  0
    0.9560   -2.1955    0.0000 C   0  0  0  0  0  0
    1.5300   -1.7785    0.0000 C   0  0  0  0  0  0
    1.4559   -1.0724    0.0000 C   0  0  0  0  0  0
   -0.3419   -0.7834    0.0000 N   0  0  0  0  0  0
    0.2310    1.4555    0.0000 N   0  0  0  0  0  0
    1.4290    1.5885    0.0000 O   0  0  0  0  0  0
    2.1789   -2.0674    0.0000 Br  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  18
M  SBL   1  2   3  11
M  SMT   1 NH
M  SBV   1   3   -0.6419   -0.3140
M  SBV   1  11    0.6430   -0.3100
M  SAL   2  1  17
M  SBL   2  2   7  18
M  SMT   2 HN
M  SBV   2   7    0.2199    0.6750
M  SBV   2  18    0.5749   -0.4170
M  END
>  <NSC>
664704

>  <STRCTYPE>
K

>  <STRC>

$$$$$
665614
  Kekule  10110114002D

 47 52  0  0  0  0             31 V2000
   -0.6549   -0.0899    0.0000 C   0  0  0  0  0  0
   -1.1749   -0.6100    0.0000 C   0  0  0  0  0  0
   -1.1749   -1.0900    0.0000 C   0  0  0  0  0  0
   -0.6549   -1.6100    0.0000 C   0  0  0  0  0  0
   -0.1349   -1.0900    0.0000 C   0  0  0  0  0  0
   -0.1349   -0.6100    0.0000 C   0  0  0  0  0  0
    0.5550    0.0799    0.0000 C   0  0  0  0  0  0
    0.5550   -1.7799    0.0000 C   0  0  0  0  0  0
    1.5249   -1.7799    0.0000 P   0  3  0  0  0  0
    1.5249    0.0799    0.0000 P   0  3  0  0  0  0
    4.6449   -0.7999    0.0000 Br  0  5  0  0  0  0
    1.5249    0.9899    0.0000 C   0  0  0  0  0  0
    0.8841    1.3600    0.0000 C   0  0  0  0  0  0
    0.8841    2.0999    0.0000 C   0  0  0  0  0  0
    1.5249    2.4700    0.0000 C   0  0  0  0  0  0
    2.1658    2.0999    0.0000 C   0  0  0  0  0  0
    2.1658    1.3600    0.0000 C   0  0  0  0  0  0
    2.3750    0.0799    0.0000 C   0  0  0  0  0  0
    2.7449    0.7208    0.0000 C   0  0  0  0  0  0
    3.4849    0.7208    0.0000 C   0  0  0  0  0  0
    3.8550    0.0799    0.0000 C   0  0  0  0  0  0
    3.4849   -0.5608    0.0000 C   0  0  0  0  0  0
    2.7449   -0.5608    0.0000 C   0  0  0  0  0  0
    1.5249   -0.6399    0.0000 C   0  0  0  0  0  0
    2.1658   -1.0099    0.0000 C   0  0  0  0  0  0
    2.1658   -1.7500    0.0000 C   0  0  0  0  0  0
    1.5249   -2.1199    0.0000 C   0  0  0  0  0  0
    0.8841   -1.7500    0.0000 C   0  0  0  0  0  0
    0.8841   -1.0099    0.0000 C   0  0  0  0  0  0
    1.5249   -1.1299    0.0000 C   0  0  0  0  0  0
    0.8841   -0.7599    0.0000 C   0  0  0  0  0  0
    0.8841   -0.0199    0.0000 C   0  0  0  0  0  0
    1.5249    0.3499    0.0000 C   0  0  0  0  0  0
    2.1658   -0.0199    0.0000 C   0  0  0  0  0  0
    2.1658   -0.7599    0.0000 C   0  0  0  0  0  0
    2.3350   -1.7799    0.0000 C   0  0  0  0  0  0
    2.7049   -1.1391    0.0000 C   0  0  0  0  0  0
    3.4449   -1.1391    0.0000 C   0  0  0  0  0  0
    3.8149   -1.7799    0.0000 C   0  0  0  0  0  0
    3.4449   -2.4208    0.0000 C   0  0  0  0  0  0
    2.7049   -2.4208    0.0000 C   0  0  0  0  0  0
    1.5249   -2.4600    0.0000 C   0  0  0  0  0  0
    2.1658   -2.8299    0.0000 C   0  0  0  0  0  0
    2.1658   -3.5699    0.0000 C   0  0  0  0  0  0
    1.5249   -3.9399    0.0000 C   0  0  0  0  0  0
    0.8841   -3.5699    0.0000 C   0  0  0  0  0  0
    0.8841   -2.8299    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  0  0  0  0
  9 36  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  CHG  1   9   1
M  CHG  1  10   1
M  CHG  1  11  -1
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  1  11
M  SMT   1 2Br-
M  SAL   2  6  36  37  38  39  40  41
M  SBL   2  1  12
M  SMT   2 Ph
M  SBV   2  12   -0.8100    0.0000
M  SAL   3  6  42  43  44  45  46  47
M  SBL   3  1  13
M  SMT   3 Ph
M  SBV   3  13    0.0000    0.6800
M  SAL   4  6  30  31  32  33  34  35
M  SBL   4  1  11
M  SMT   4 Ph
M  SBV   4  11    0.0000   -0.6499
M  SAL   5  6  24  25  26  27  28  29
M  SBL   5  1  16
M  SMT   5 Ph
M  SBV   5  16    0.0000    0.7199
M  SAL   6  6  12  13  14  15  16  17
M  SBL   6  1  14
M  SMT   6 Ph
M  SBV   6  14    0.0000   -0.9099
M  SAL   7  6  18  19  20  21  22  23
M  SBL   7  1  15
M  SMT   7 Ph
M  SBV   7  15   -0.8499    0.0000
M  END
>  <NSC>
665614

>  <STRCTYPE>
K

>  <STRC>

$$$$$
666526
  Kekule  10110114002D

 13 13  0  0  0  0              1 V2000
   -2.9500    0.7500    0.0000 C   0  0  0  0  0  0
   -2.3999    1.2999    0.0000 C   0  0  0  0  0  0
   -1.8499    0.7500    0.0000 C   0  0  0  0  0  0
   -1.2999    1.2999    0.0000 C   0  0  0  0  0  0
   -0.7500    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0
    0.8999    0.1999    0.0000 C   0  0  0  0  0  0
    0.3499   -0.3499    0.0000 Cl  0  0  0  0  0  0
    1.4499   -0.3499    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <NSC>
666526

>  <STRCTYPE>
K

>  <STRC>

$$$$$
667235
  Kekule  10110114002D

 18 19  0  0  0  0              1 V2000
   -1.5749    0.4749    0.0000 C   0  0  0  0  0  0
   -2.1250    1.0249    0.0000 C   0  0  0  0  0  0
   -2.1250    1.5749    0.0000 C   0  0  0  0  0  0
   -1.5749    2.1250    0.0000 C   0  0  0  0  0  0
   -1.0249    1.5749    0.0000 C   0  0  0  0  0  0
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
    0.0749    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 O   0  0  0  0  0  0
   -0.4749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.0749   -1.1749    0.0000 O   0  0  0  0  0  0
    0.6250   -0.0749    0.0000 O   0  0  0  0  0  0
    1.1749   -0.6250    0.0000 C   0  0  0  0  0  0
    1.7249   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    2.1250    0.0000 O   0  0  0  0  0  0
   -2.6749    2.1250    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <NSC>
667235

>  <STRCTYPE>
K

>  <STRC>

$$$$$
667251
  Kekule  10110114002D

 19 20  0  0  0  0              1 V2000
   -1.0249    1.0249    0.0000 C   0  0  0  0  0  0
   -1.5749    1.5749    0.0000 C   0  0  0  0  0  0
   -2.1250    1.5749    0.0000 C   0  0  0  0  0  0
   -2.6749    1.0249    0.0000 C   0  0  0  0  0  0
   -2.1250    0.4749    0.0000 C   0  0  0  0  0  0
   -1.5749    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 C   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 N   0  0  0  0  0  0
    0.0749    1.0249    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
    1.1749    1.5749    0.0000 C   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
    1.7249    0.4749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.6250    0.4749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.6250    0.0000 N   0  0  0  0  0  0
    0.6250   -1.1749    0.0000 C   0  0  0  0  0  0
    1.7249   -1.1749    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <NSC>
667251

>  <STRCTYPE>
K

>  <STRC>

$$$$$
667467
  Kekule  10110114002D

 21 24  0  0  0  0              1 V2000
   -2.1250   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.0249   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.4499    0.0000 C   0  0  0  0  0  0
   -1.5749   -2.0000    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.3499    0.0000 C   0  0  0  0  0  0
    0.0749   -0.8999    0.0000 C   0  0  0  0  0  0
    0.0749   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.4749   -2.0000    0.0000 N   0  0  0  0  0  0
   -0.4749    0.1999    0.0000 S   0  0  0  0  0  0
    0.0749    0.7500    0.0000 C   0  0  0  0  0  0
    0.6250    0.1999    0.0000 C   0  0  0  0  0  0
    1.1749    0.7500    0.0000 S   0  0  0  0  0  0
    0.6250   -0.3499    0.0000 N   0  0  0  0  0  0
   -0.4749    2.3999    0.0000 C   0  0  0  0  0  0
    0.0749    2.9500    0.0000 C   0  0  0  0  0  0
    0.6250    2.3999    0.0000 C   0  0  0  0  0  0
    0.6250    1.8499    0.0000 C   0  0  0  0  0  0
    0.0749    1.2999    0.0000 C   0  0  0  0  0  0
   -0.4749    1.8499    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <NSC>
667467

>  <STRCTYPE>
K

>  <STRC>

$$$$$
668260
  Kekule  10110114002D

 29 32  0  0  0  0             11 V2000
   -2.0650    0.8474    0.0000 O   0  0  0  0  0  0
   -3.3450    0.1074    0.0000 C   0  0  0  0  0  0
   -2.7000   -0.5475    0.0000 C   0  0  0  0  0  0
   -1.4099   -0.5475    0.0000 C   0  0  0  0  0  0
   -0.7649    0.0974    0.0000 C   0  0  0  0  0  0
    0.5450    0.8574    0.0000 C   0  0  0  0  0  0
    0.5450    1.8374    0.0000 N   0  0  0  0  0  0
   -0.0999    2.4824    0.0000 C   0  0  0  0  0  0
   -0.7500    1.8324    0.0000 O   0  0  0  0  0  0
    0.5450    3.7724    0.0000 C   0  0  0  0  0  0
    0.5450    4.4175    0.0000 O   0  0  0  0  0  0
    1.1899    3.1274    0.0000 C   0  0  0  0  0  0
    1.1899    2.4824    0.0000 C   0  0  0  0  0  0
   -0.1149   -0.5525    0.0000 C   0  0  0  0  0  0
    0.5249    0.0974    0.0000 C   0  0  0  0  0  0
    1.1649   -0.5475    0.0000 C   0  0  0  0  0  0
    1.1649   -1.1875    0.0000 C   0  0  0  0  0  0
    0.5249   -1.8374    0.0000 C   0  0  0  0  0  0
   -0.1149   -1.1924    0.0000 C   0  0  0  0  0  0
   -3.9900    0.1074    0.0000 O   0  0  0  0  0  0
    1.8399    3.7774    0.0000 Br  0  0  0  0  0  0
    1.8149   -1.8374    0.0000 C   0  0  0  0  0  0
    2.4600   -1.1924    0.0000 C   0  0  0  0  0  0
    3.1050   -1.8374    0.0000 C   0  0  0  0  0  0
    3.1050   -2.4824    0.0000 C   0  0  0  0  0  0
    2.4600   -3.1274    0.0000 C   0  0  0  0  0  0
    1.8149   -2.4824    0.0000 C   0  0  0  0  0  0
   -3.3499   -1.1974    0.0000 C   0  0  0  0  0  0
   -0.0999    3.1274    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  29
M  SBL   1  2  14  17
M  SMT   1 HN
M  SBV   1  14    0.0000   -0.6449
M  SBV   1  17    0.6449    0.6449
M  SAL   2  1  28
M  SBL   2  1   6
M  SMT   2 H2C
M  SBV   2   6    0.6499    0.6499
M  END
>  <NSC>
668260

>  <STRCTYPE>
K

>  <STRC>

$$$$$
668270
  Kekule  10110114002D

 26 29  0  0  0  0              1 V2000
   -2.3999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.8499   -0.3499    0.0000 C   0  0  0  0  0  0
   -1.2999   -0.8999    0.0000 C   0  0  0  0  0  0
   -1.2999   -1.4499    0.0000 C   0  0  0  0  0  0
   -1.8499   -2.0000    0.0000 C   0  0  0  0  0  0
   -2.3999   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -0.3499    0.0000 C   0  0  0  0  0  0
   -0.1999   -0.8999    0.0000 C   0  0  0  0  0  0
   -0.1999   -1.4499    0.0000 C   0  0  0  0  0  0
   -0.7500   -2.0000    0.0000 O   0  0  0  0  0  0
    0.3499   -2.0000    0.0000 O   0  0  0  0  0  0
   -0.7500    0.1999    0.0000 O   0  0  0  0  0  0
   -0.1999    0.7500    0.0000 C   0  0  0  0  0  0
   -0.1999    1.2999    0.0000 C   0  0  0  0  0  0
   -0.7500    1.8499    0.0000 O   0  0  0  0  0  0
   -0.7500    2.3999    0.0000 C   0  0  0  0  0  0
    0.3499    2.3999    0.0000 C   0  0  0  0  0  0
    0.3499    1.8499    0.0000 C   0  0  0  0  0  0
    0.8999    2.9500    0.0000 C   0  0  0  0  0  0
   -1.2999    2.9500    0.0000 O   0  0  0  0  0  0
    0.3499    0.7500    0.0000 C   0  0  0  0  0  0
    0.8999    1.2999    0.0000 C   0  0  0  0  0  0
    1.4499    0.7500    0.0000 C   0  0  0  0  0  0
    1.4499    0.1999    0.0000 C   0  0  0  0  0  0
    0.8999   -0.3499    0.0000 C   0  0  0  0  0  0
    0.3499    0.1999    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <NSC>
668270

>  <STRCTYPE>
K

>  <STRC>

$$$$$
669356
  Kekule  10110114002D

 47 48  0  0  0  0             46 V2000
    2.5700    0.1449    0.0000 N   0  0  0  0  0  0
    3.6400    0.1449    0.0000 C   0  0  0  0  0  0
    4.2000    0.1449    0.0000 C   0  0  0  0  0  0
    4.2000    0.8949    0.0000 O   0  0  0  0  0  0
    2.5700   -0.3750    0.0000 C   0  0  0  0  0  0
    3.1200   -0.9249    0.0000 C   0  0  0  0  0  0
    3.6400   -0.4050    0.0000 C   0  0  0  0  0  0
    0.2300    0.1449    0.0000 N   0  0  0  0  0  0
    1.3000    0.1449    0.0000 C   0  0  0  0  0  0
    1.8600    0.1449    0.0000 C   0  0  0  0  0  0
    1.8600    0.8949    0.0000 O   0  0  0  0  0  0
    0.2300   -0.3750    0.0000 C   0  0  0  0  0  0
    0.7800   -0.9249    0.0000 C   0  0  0  0  0  0
    1.3000   -0.4050    0.0000 C   0  0  0  0  0  0
   -1.7499    0.1449    0.0000 N   0  0  0  0  0  0
   -1.1999   -0.4050    0.0000 C   0  0  0  0  0  0
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   -1.1999   -0.9249    0.0000 C   0  0  0  0  0  0
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   -5.5499    0.1449    0.0000 C   0  0  0  0  0  0
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   -7.0199   -1.4449    0.0000 C   0  0  0  0  0  0
    4.7800    0.1449    0.0000 N   0  0  0  0  0  0
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   -6.4684    0.8597    0.0000 C   0  0  0  0  0  0
    5.0700   -1.2149    0.0000 Cl  0  0  0  0  0  0
   -1.7499    0.8249    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  2  0  0  0  0
 29 42  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  21
M  SBL   1  1  25
M  SMT   1 H3C
M  SBV   1  25    0.9099    0.5199
M  SAL   2  1  20
M  SBL   2  1  24
M  SMT   2 CH3
M  SBV   2  24   -0.5500    0.5500
M  SAL   3  1  42
M  SBL   3  2  28  36
M  SMT   3 NH
M  SBV   3  28    0.5500   -0.5500
M  SBV   3  36   -1.3600    0.0000
M  SAL   4  1  27
M  SBL   4  1  31
M  SMT   4 H3C
M  SBV   4  31    0.9099    0.5199
M  SAL   5  1  26
M  SBL   5  1  30
M  SMT   5 CH3
M  SBV   5  30   -0.5600    0.5500
M  SAL   6  3  43  44  45
M  SBL   6  1  34
M  SMT   6 Me2N
M  SBV   6  34    0.5500   -0.5500
M  SAL   7  1  33
M  SBL   7  1  38
M  SMT   7 H3C
M  SBV   7  38    0.9099    0.5199
M  SAL   8  1  32
M  SBL   8  1  37
M  SMT   8 CH3
M  SBV   8  37   -0.5600    0.5500
M  SAL   9  8  34  35  36  37  38  39  40  41
M  SBL   9  1   7
M  SMT   9 NHCH2Ph
M  SBV   9   7   -0.5799    0.0000
M  SAL  10  1  46
M  SMT  10 HCl
M  SAL  11  1  47
M  SBL  11  1  20
M  SMT  11 Me
M  SBV  11  20    0.0000   -0.6800
M  END
>  <NSC>
669356

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670036
  Kekule  10110114002D

 19 21  0  0  0  0              1 V2000
   -1.0249   -0.0749    0.0000 O   0  0  0  0  0  0
   -2.1250   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 C   0  0  0  0  0  0
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   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.7249    0.0000 O   0  0  0  0  0  0
   -0.4749   -1.7249    0.0000 O   0  0  0  0  0  0
   -2.6749    0.4749    0.0000 O   0  0  0  0  0  0
    0.0749    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749    1.0249    0.0000 S   0  0  0  0  0  0
   -0.4749    1.5749    0.0000 C   0  0  0  0  0  0
    0.6250    1.5749    0.0000 C   0  0  0  0  0  0
    0.6250    1.0249    0.0000 C   0  0  0  0  0  0
    1.1749    0.4749    0.0000 N   0  0  0  0  0  0
    1.7249    1.0249    0.0000 C   0  0  0  0  0  0
    1.7249    1.5749    0.0000 N   0  0  0  0  0  0
    1.1749    2.1250    0.0000 C   0  0  0  0  0  0
    1.1749    2.6749    0.0000 S   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <NSC>
670036

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670140
  Kekule  10110114002D

 27 30  0  0  0  0              1 V2000
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
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   -1.5749   -1.1749    0.0000 C   0  0  0  0  0  0
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    1.1749   -1.7249    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 N   0  0  0  0  0  0
    0.0749    1.0249    0.0000 O   0  0  0  0  0  0
    0.0749   -1.7249    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.7249    0.0000 C   0  0  0  0  0  0
    0.0749    1.5749    0.0000 C   0  0  0  0  0  0
   -0.4749    2.1250    0.0000 O   0  0  0  0  0  0
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    1.1749    3.2249    0.0000 C   0  0  0  0  0  0
    1.7249    2.6749    0.0000 C   0  0  0  0  0  0
    1.7249    2.1250    0.0000 C   0  0  0  0  0  0
    1.1749    1.5749    0.0000 C   0  0  0  0  0  0
    0.6250    2.1250    0.0000 C   0  0  0  0  0  0
   -1.5749   -2.2749    0.0000 Br  0  0  0  0  0  0
    0.6250   -2.2749    0.0000 Br  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <NSC>
670140

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670224
  Kekule  10110114002D

 26 26  0  0  0  0              4 V2000
   -1.0249   -2.2749    0.0000 C   0  0  0  0  0  0
   -1.5749   -1.7249    0.0000 C   0  0  0  0  0  0
   -1.0249   -1.1749    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 C   0  0  0  0  0  0
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   -0.4749   -2.2749    0.0000 C   0  0  0  0  0  0
    1.7249   -0.6250    0.0000 C   0  0  0  0  0  0
    1.1749   -1.1749    0.0000 C   0  0  0  0  0  0
    1.7249   -1.7249    0.0000 C   0  0  0  0  0  0
    2.2749   -1.7249    0.0000 C   0  0  0  0  0  0
    2.8250   -1.1749    0.0000 C   0  0  0  0  0  0
    2.2749   -0.6250    0.0000 C   0  0  0  0  0  0
    0.6250   -1.1749    0.0000 C   0  0  0  0  0  0
    3.3750   -1.1749    0.0000 Cl  0  0  0  0  0  0
    0.6250   -2.2749    0.0000 O   0  0  0  0  0  0
    1.1749   -2.2749    0.0000 C   0  0  0  0  0  0
    1.7249   -2.2749    0.0000 C   0  0  0  0  0  0
    2.2749   -2.2749    0.0000 N   0  0  0  0  0  0
    2.8250   -1.7249    0.0000 C   0  0  0  0  0  0
    2.8250   -2.8250    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.7249    0.0000 C   0  0  0  0  0  0
   -2.6749   -1.7249    0.0000 C   0  0  0  0  0  0
   -2.1250   -1.1749    0.0000 C   0  0  0  0  0  0
   -2.1250   -2.2749    0.0000 C   0  0  0  0  0  0
    1.1749   -0.0749    0.0000 Cl  0  0  0  0  0  0
    3.9249   -1.7249    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  1  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  26
M  SMT   1 HCl
M  END
>  <NSC>
670224

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670225
  Kekule  10110114002D

 32 32  0  0  0  0              4 V2000
   -3.7749    1.0249    0.0000 C   0  0  0  0  0  0
   -4.3249    0.4749    0.0000 C   0  0  0  0  0  0
   -3.7749   -0.0749    0.0000 C   0  0  0  0  0  0
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   -2.1250   -0.0749    0.0000 C   0  0  0  0  0  0
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   -2.1250    1.0249    0.0000 O   0  0  0  0  0  0
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   -4.8750   -0.0749    0.0000 C   0  0  0  0  0  0
   -4.8750    1.0249    0.0000 C   0  0  0  0  0  0
    3.3750    0.4749    0.0000 C   0  0  0  0  0  0
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M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
670225

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670226
  Kekule  10110114002D

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M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
670226

>  <STRCTYPE>
K

>  <STRC>

$$$$$
670229
  Kekule  10110114002D

 32 32  0  0  0  0              4 V2000
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M  STY  1   1 SUP

M  SMT   1
M  END
>  <NSC>
670229

>  <STRCTYPE>
K

>  <STRC>

$$$$$
671136
  Kekule  10110114002D

 37 41  0  0  0  0              1 V2000
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M  END
>  <NSC>
671136

>  <STRCTYPE>
K

>  <STRC>

$$$$$
671394
  Kekule  10110114002D

 41 45  0  0  0  0              1 V2000
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M  END
>  <NSC>
671394

>  <STRCTYPE>
K

>  <STRC>

$$$$$
672425
  Kekule  10110114002D

 29 31  0  0  0  0             14 V2000
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   -2.4099   -0.5249    0.0000 C   0  0  0  0  0  0
   -2.4099    0.2249    0.0000 C   0  0  0  0  0  0
   -1.5099    0.7450    0.0000 N   0  0  0  0  0  0
   -2.9600    0.7749    0.0000 C   0  0  0  0  0  0
   -3.7327    0.5679    0.0000 O   0  0  0  0  0  0
   -2.7529    1.5477    0.0000 O   0  0  0  0  0  0
    4.0899   -0.6549    0.0000 N   0  3  0  0  0  0
    3.6900    0.0378    0.0000 O   0  5  0  0  0  0
    4.8899   -0.6549    0.0000 O   0  0  0  0  0  0
    3.6899   -1.3478    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  1  26   1
M  CHG  1  27  -1
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  22
M  SBL   1  1  25
M  SMT   1 NH2
M  SBV   1  25   -0.8999   -0.5199
M  SAL   2  3  23  24  25
M  SBL   2  1  26
M  SMT   2 HO2C
M  SBV   2  26    0.5500   -0.5500
M  SAL   3  4  26  27  28  29
M  SMT   3 HNO3
M  END
>  <NSC>
672425

>  <STRCTYPE>
K

>  <STRC>

$$$$$
672911
  Kekule  10110114002D

 23 26  0  0  0  0              6 V2000
   -0.7949   -0.3999    0.0000 C   0  0  0  0  0  0
   -0.0850   -0.0099    0.0000 N   0  0  0  0  0  0
   -0.0850    0.7999    0.0000 C   0  0  0  0  0  0
   -0.7949    1.1899    0.0000 O   0  0  0  0  0  0
    1.3149   -0.0099    0.0000 C   0  0  0  0  0  0
    1.3149    0.7999    0.0000 O   0  0  0  0  0  0
   -2.8750    0.7999    0.0000 C   0  0  0  0  0  0
   -2.8750   -0.0099    0.0000 C   0  0  0  0  0  0
   -2.1649   -0.3999    0.0000 C   0  0  0  0  0  0
   -1.4850   -0.0099    0.0000 C   0  0  0  0  0  0
   -1.4850    0.7999    0.0000 C   0  0  0  0  0  0
   -2.1649    1.1899    0.0000 C   0  0  0  0  0  0
   -0.0850   -0.8199    0.0000 C   0  0  0  0  0  0
   -0.0850   -1.6299    0.0000 C   0  0  0  0  0  0
    0.5949   -2.0199    0.0000 C   0  0  0  0  0  0
    1.3149   -1.6299    0.0000 C   0  0  0  0  0  0
    1.3149   -0.8199    0.0000 C   0  0  0  0  0  0
    0.5949   -0.4299    0.0000 C   0  0  0  0  0  0
    1.9649   -0.3999    0.0000 O   0  0  0  0  0  0
   -0.0850    1.7099    0.0000 C   0  0  0  0  0  0
   -0.8949    1.7099    0.0000 F   0  0  0  0  0  0
    0.7249    1.7099    0.0000 F   0  0  0  0  0  0
   -0.0849    2.5199    0.0000 F   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  4  20  21  22  23
M  SBL   1  1   7
M  SMT   1 CF3
M  SBV   1   7    0.0000   -0.9099
M  END
>  <NSC>
672911

>  <STRCTYPE>
K

>  <STRC>

$$$$$
673622
  Kekule  10110114002D

 32 34  0  0  0  0             22 V2000
   -0.2448   -1.1726    0.0000 C   0  0  0  0  0  0
   -0.9448   -0.7726    0.0000 C   0  0  0  0  0  0
   -0.9448    0.0573    0.0000 C   0  0  0  0  0  0
   -0.2448    0.4573    0.0000 C   0  0  0  0  0  0
    0.4551    0.0573    0.0000 C   0  0  0  0  0  0
    0.4551   -0.7726    0.0000 C   0  0  0  0  0  0
    1.1751    0.4773    0.0000 C   0  0  0  0  0  0
   -0.2448    1.2573    0.0000 O   0  0  0  0  0  0
    1.8751   -0.7226    0.0000 C   0  0  0  0  0  0
    1.8751    0.0773    0.0000 C   0  0  0  0  0  0
    2.5751    0.5073    0.0000 C   0  0  0  0  0  0
    3.2751    0.0773    0.0000 C   0  0  0  0  0  0
    0.4751    1.6773    0.0000 C   0  0  0  0  0  0
    1.1751    1.2773    0.0000 N   0  0  0  0  0  0
    1.9051    1.7073    0.0000 C   0  0  0  0  0  0
    1.9051    2.5073    0.0000 C   0  0  0  0  0  0
    0.4751    2.5073    0.0000 C   0  0  0  0  0  0
    2.5751   -1.1226    0.0000 C   0  0  0  0  0  0
    3.2751   -0.7226    0.0000 C   0  0  0  0  0  0
    2.9251    1.1073    0.0000 H   0  0  0  0  0  0
   -1.6448   -1.1926    0.0000 O   0  0  0  0  0  0
   -2.3530   -0.7994    0.0000 C   0  0  0  0  0  0
   -0.2248   -1.8726    0.0000 O   0  0  0  0  0  0
    0.4879   -2.2573    0.0000 C   0  0  0  0  0  0
   -1.6248    0.4573    0.0000 O   0  0  0  0  0  0
   -2.3295    0.0581    0.0000 C   0  0  0  0  0  0
    2.9751    1.7073    0.0000 C   0  0  0  0  0  0
    3.3801    2.4088    0.0000 O   0  0  0  0  0  0
    3.3801    1.0059    0.0000 O   0  0  0  0  0  0
    4.1901    1.0059    0.0000 C   0  0  0  0  0  0
    3.9751   -1.1226    0.0000 O   0  0  0  0  0  0
    4.6748   -0.7144    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 20 15  1  4  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  21  22
M  SBL   1  1   5
M  SMT   1 MeO
M  SBV   1   5    0.6999    0.4199
M  SAL   2  4  27  28  29  30
M  SBL   2  1  24
M  SMT   2 CO2Me
M  SBV   2  24   -1.0699    0.0000
M  SAL   3  2  31  32
M  SBL   3  1  27
M  SMT   3 OMe
M  SBV   3  27   -0.6999    0.3999
M  SAL   4  2  23  24
M  SBL   4  1   3
M  SMT   4 MeO
M  SBV   4   3   -0.0199    0.6999
M  SAL   5  2  25  26
M  SBL   5  1   7
M  SMT   5 MeO
M  SBV   5   7    0.6800   -0.3999
M  END
>  <NSC>
673622

>  <STRCTYPE>
K

>  <STRC>

$$$$$
673912
  Kekule  10110114002D

 14 17  0  0  0  0              1 V2000
   -2.6749   -0.6250    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.0749    0.0000 C   0  0  0  0  0  0
   -0.4749   -0.6250    0.0000 C   0  0  0  0  0  0
   -0.4749   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.5749   -0.6250    0.0000 C   0  0  0  0  0  0
   -2.6749   -1.1749    0.0000 C   0  0  0  0  0  0
   -1.0249    0.4749    0.0000 C   0  0  0  0  0  0
   -0.4749    0.4749    0.0000 C   0  0  0  0  0  0
    0.0749   -0.0749    0.0000 C   0  0  0  0  0  0
    0.0749    1.0249    0.0000 N   0  0  0  0  0  0
    0.6250    1.0249    0.0000 N   0  0  0  0  0  0
    1.1749    1.5749    0.0000 C   0  0  0  0  0  0
    1.1749    2.1250    0.0000 O   0  0  0  0  0  0
    1.7249    1.5749    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <NSC>
673912

>  <STRCTYPE>
K

>  <STRC>

$$$$$
674495
  Kekule  10110114002D

 17 19  0  0  0  0             10 V2000
   -1.9534   -0.1619    0.0000 C   0  0  0  0  0  0
   -1.9534   -0.9619    0.0000 C   0  0  0  0  0  0
   -1.2604   -1.3619    0.0000 C   0  0  0  0  0  0
   -0.5674   -0.9619    0.0000 C   0  0  0  0  0  0
   -0.5674   -0.1619    0.0000 C   0  0  0  0  0  0
   -1.2604    0.2380    0.0000 C   0  0  0  0  0  0
    0.1935   -1.2089    0.0000 S   0  0  0  0  0  0
    0.6635   -0.5619    0.0000 C   0  0  0  0  0  0
    0.1925    0.0850    0.0000 N   0  0  0  0  0  0
    1.4635   -0.5619    0.0000 C   0  0  0  0  0  0
    1.8635   -1.2549    0.0000 C   0  0  0  0  0  0
    2.6635   -1.2549    0.0000 C   0  0  0  0  0  0
    3.0635   -0.5619    0.0000 C   0  0  0  0  0  0
    2.6635    0.1310    0.0000 C   0  0  0  0  0  0
    1.8635    0.1310    0.0000 C   0  0  0  0  0  0
    3.8635   -0.5619    0.0000 N   0  0  0  0  0  0
    3.0635   -1.9480    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  16
M  SBL   1  1  18
M  SMT   1 NH2
M  SBV   1  18   -0.7999    0.0000
M  SAL   2  1  17
M  SBL   2  1  16
M  SMT   2 Me
M  SBV   2  16   -0.3999    0.6930
M  END
>  <NSC>
674495

>  <STRCTYPE>
K

>  <STRC>

$$$$$
675593
  Kekule  10110114002D

 46 48  0  0  0  0             26 V2000
   -3.8170   -0.2500    0.0000 N   0  0  0  0  0  0
   -3.8170   -1.1499    0.0000 C   0  0  0  0  0  0
   -3.0380   -1.6000    0.0000 N   0  0  0  0  0  0
   -2.2580   -1.1499    0.0000 C   0  0  0  0  0  0
   -2.2580   -0.2500    0.0000 C   0  0  0  0  0  0
   -3.0380    0.1999    0.0000 C   0  0  0  0  0  0
   -3.0380    1.1000    0.0000 S   0  0  0  0  0  0
   -1.4790    0.1999    0.0000 N   0  0  0  0  0  0
   -0.6995   -0.2498    0.0000 O   0  0  0  0  0  0
   -1.4792    1.1000    0.0000 O   0  0  0  0  0  0
   -0.1290   -0.8210    0.0000 C   0  0  0  0  0  0
   -1.0290   -0.8210    0.0000 C   0  0  0  0  0  0
   -1.4790   -1.6000    0.0000 N   0  0  0  0  0  0
   -1.0290   -2.3789    0.0000 C   0  0  0  0  0  0
   -0.1290   -2.3789    0.0000 C   0  0  0  0  0  0
    2.6589   -0.2500    0.0000 N   0  0  0  0  0  0
    2.6589   -1.1499    0.0000 C   0  0  0  0  0  0
    1.8799   -1.6000    0.0000 N   0  0  0  0  0  0
    1.0999   -1.1499    0.0000 C   0  0  0  0  0  0
    1.0999   -0.2500    0.0000 C   0  0  0  0  0  0
    1.8799    0.1999    0.0000 C   0  0  0  0  0  0
    1.8799    1.1000    0.0000 S   0  0  0  0  0  0
    0.3209   -1.6000    0.0000 N   0  0  0  0  0  0
    0.3209    0.1999    0.0000 N   0  0  0  0  0  0
   -0.4585   -0.2498    0.0000 O   0  0  0  0  0  0
    0.3211    1.1000    0.0000 O   0  0  0  0  0  0
    3.4379   -1.6000    0.0000 C   0  0  0  0  0  0
   -4.5960   -1.6000    0.0000 C   0  0  0  0  0  0
   -3.8170    1.5499    0.0000 C   0  0  0  0  0  0
   -3.8170    2.4499    0.0000 S   0  0  0  0  0  0
    2.6589    1.5499    0.0000 C   0  0  0  0  0  0
    2.6589    2.4499    0.0000 S   0  0  0  0  0  0
   -4.5970    1.1000    0.0000 N   0  0  0  0  0  0
   -5.3763    1.5502    0.0000 C   0  0  0  0  0  0
   -6.1559    1.1005    0.0000 C   0  0  0  0  0  0
   -6.9351    1.5507    0.0000 C   0  0  0  0  0  0
   -4.5973    0.1999    0.0000 C   0  0  0  0  0  0
   -5.3769   -0.2497    0.0000 C   0  0  0  0  0  0
   -6.1561    0.2005    0.0000 C   0  0  0  0  0  0
    3.4389    1.1000    0.0000 N   0  0  0  0  0  0
    4.2182    1.5502    0.0000 C   0  0  0  0  0  0
    4.9977    1.1005    0.0000 C   0  0  0  0  0  0
    5.7770    1.5507    0.0000 C   0  0  0  0  0  0
    3.4392    0.1999    0.0000 C   0  0  0  0  0  0
    4.2187   -0.2497    0.0000 C   0  0  0  0  0  0
    4.9980    0.2005    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  3   8   9  10
M  SBL   1  1   9
M  SMT   1 NO2
M  SBV   1   9   -0.7789   -0.4499
M  SAL   2  3  24  25  26
M  SBL   2  1  28
M  SMT   2 O2N
M  SBV   2  28    0.7790   -0.4499
M  SAL   3  1  28
M  SBL   3  1   4
M  SMT   3 Me
M  SBV   3   4    0.7789    0.4500
M  SAL   4  1  27
M  SBL   4  1  23
M  SMT   4 Me
M  SBV   4  23   -0.7789    0.4500
M  SAL   5  7  33  34  35  36  37  38  39
M  SBL   5  1  34
M  SMT   5 Pr2N
M  SBV   5  34    0.7799    0.4499
M  SAL   6  7  40  41  42  43  44  45  46
M  SBL   6  1  36
M  SMT   6 NPr2
M  SBV   6  36   -0.7799    0.4499
M  END
>  <NSC>
675593

>  <STRCTYPE>
K

>  <STRC>

$$$$$
676561
  Kekule  10110114002D

 17 18  0  0  0  0             10 V2000
    0.7760   -1.8133    0.0000 C   0  0  0  0  0  0
    1.5750   -1.8123    0.0000 C   0  0  0  0  0  0
    1.9750   -1.1223    0.0000 C   0  0  0  0  0  0
    1.5750   -0.4223    0.0000 C   0  0  0  0  0  0
    0.7750   -0.4223    0.0000 C   0  0  0  0  0  0
    0.3750   -1.1223    0.0000 C   0  0  0  0  0  0
    2.7750   -1.1223    0.0000 S   0  0  0  0  0  0
    2.7750   -0.2123    0.0000 O   0  0  0  0  0  0
    2.0250   -2.5923    0.0000 O   0  0  0  0  0  0
    2.8250   -2.5926    0.0000 C   0  0  0  0  0  0
    3.7150   -1.1223    0.0000 N   0  0  0  0  0  0
    4.1150   -0.4295    0.0000 C   0  0  0  0  0  0
    3.7150    0.2632    0.0000 C   0  0  0  0  0  0
    4.1150    0.9560    0.0000 C   0  0  0  0  0  0
    4.9150    0.9560    0.0000 C   0  0  0  0  0  0
    5.3149    0.2632    0.0000 C   0  0  0  0  0  0
    4.9149   -0.4295    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  7  11  12  13  14  15  16  17
M  SBL   1  1  10
M  SMT   1 NHPh
M  SBV   1  10   -0.9399    0.0000
M  SAL   2  2   9  10
M  SBL   2  1   4
M  SMT   2 OMe
M  SBV   2   4   -0.4499    0.7799
M  END
>  <NSC>
676561

>  <STRCTYPE>
K

>  <STRC>

$$$$$
676963
  Kekule  10110114002D

 51 54  0  0  0  0             25 V2000
   -5.7439    1.8970    0.0000 C   0  0  0  0  0  0
   -5.7439    1.0670    0.0000 C   0  0  0  0  0  0
   -5.0239    0.6470    0.0000 C   0  0  0  0  0  0
   -5.0239    2.3170    0.0000 C   0  0  0  0  0  0
   -4.2999    1.9010    0.0000 C   0  0  0  0  0  0
   -4.3039    1.0670    0.0000 C   0  0  0  0  0  0
   -3.5739    0.6470    0.0000 N   0  0  0  0  0  0
   -3.5739    2.3170    0.0000 S   0  0  0  0  0  0
   -2.8539    1.8970    0.0000 C   0  0  0  0  0  0
   -2.8539    1.0670    0.0000 C   0  0  0  0  0  0
   -2.1339    0.6470    0.0000 C   0  0  0  0  0  0
   -1.4039    1.0670    0.0000 C   0  0  0  0  0  0
   -1.4039    1.8970    0.0000 C   0  0  0  0  0  0
   -2.1339    2.3170    0.0000 C   0  0  0  0  0  0
   -0.7139    2.2970    0.0000 N   0  0  0  0  0  0
    0.0055    1.8832    0.0000 N   0  3  0  0  0  0
    0.7236    2.2995    0.0000 N   0  5  0  0  0  0
   -0.6419    0.4179    0.0000 C   0  0  0  0  0  0
   -1.4739    0.4170    0.0000 C   0  0  0  0  0  0
   -1.8939   -0.3029    0.0000 N   0  0  0  0  0  0
   -1.4739   -1.0329    0.0000 C   0  0  0  0  0  0
   -0.6439   -1.0329    0.0000 C   0  0  0  0  0  0
   -0.2239   -0.3029    0.0000 N   0  0  0  0  0  0
   -3.5739   -0.3029    0.0000 C   0  0  0  0  0  0
   -2.8551   -0.7179    0.0000 C   0  0  0  0  0  0
   -2.1363   -0.3029    0.0000 C   0  0  0  0  0  0
   -1.4175   -0.7179    0.0000 C   0  0  0  0  0  0
    0.6560   -0.3029    0.0000 C   0  0  0  0  0  0
    1.1060   -1.0829    0.0000 C   0  0  0  0  0  0
    1.9360   -1.0870    0.0000 C   0  0  0  0  0  0
    0.6860   -1.8070    0.0000 C   0  0  0  0  0  0
    1.1060   -2.5269    0.0000 C   0  0  0  0  0  0
    1.9360   -2.5269    0.0000 C   0  0  0  0  0  0
    2.3560   -1.8070    0.0000 C   0  0  0  0  0  0
    2.4560   -3.4270    0.0000 C   0  0  0  0  0  0
    2.0060   -4.2070    0.0000 O   0  0  0  0  0  0
    3.3560   -3.4270    0.0000 C   0  0  0  0  0  0
    3.7760   -2.7020    0.0000 C   0  0  0  0  0  0
    3.7760   -4.1519    0.0000 C   0  0  0  0  0  0
    4.6060   -2.7020    0.0000 C   0  0  0  0  0  0
    5.0260   -3.4320    0.0000 C   0  0  0  0  0  0
    4.6060   -4.1519    0.0000 C   0  0  0  0  0  0
    5.2460    1.5970    0.0000 C   0  0  0  0  0  0
    5.2460    0.6570    0.0000 C   0  0  0  0  0  0
    6.0250    2.0470    0.0000 C   0  0  0  0  0  0
    6.7439    1.6321    0.0000 O   0  0  0  0  0  0
    6.0248    2.8770    0.0000 O   0  0  0  0  0  0
    6.0250    0.2070    0.0000 C   0  0  0  0  0  0
    6.7439    0.6218    0.0000 O   0  0  0  0  0  0
    6.0248   -0.6229    0.0000 O   0  0  0  0  0  0
    4.6560    1.0270    0.0000 R   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  CHG  1  16   1
M  CHG  1  17  -1
A   51
\N2
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  18
M  SMT   1 N3
M  SBV   1  18   -0.6899   -0.3999
M  SAL   2  4  24  25  26  27
M  SBL   2  2  10  25
M  SMT   2 (CH2)4
M  SBV   2  10    0.0000    0.9499
M  SBV   2  25   -0.4764    0.4149

M  SMT   3
M  SAL   4  3  45  46  47
M  SBL   4  1  49
M  SMT   4 CO2H
M  SBV   4  49   -0.7790   -0.4499
M  SAL   5  3  48  49  50
M  SBL   5  1  50
M  SMT   5 CO2H
M  SBV   5  50   -0.7790    0.4499
M  END
>  <NSC>
676963

>  <STRCTYPE>
K

>  <STRC>

$$$$$
677392
  Kekule  10110114002D

 61 66  0  0  0  0             28 V2000
   -5.4254   -1.2975    0.0000 C   0  0  0  0  0  0
   -6.2055   -1.7475    0.0000 O   0  0  0  0  0  0
   -4.6455   -1.7475    0.0000 C   0  0  0  0  0  0
    5.7944   -1.3114    0.0000 C   0  0  0  0  0  0
    6.5745   -1.7614    0.0000 O   0  0  0  0  0  0
    5.0145   -1.7614    0.0000 C   0  0  0  0  0  0
   -5.4254   -0.3995    0.0000 N   0  0  0  0  0  0
   -6.1554    0.1304    0.0000 N   0  0  0  0  0  0
   -5.8754    0.9844    0.0000 C   0  0  0  0  0  0
   -4.9755    0.9804    0.0000 C   0  0  0  0  0  0
   -4.6954    0.1304    0.0000 C   0  0  0  0  0  0
    5.7944   -0.4015    0.0000 N   0  0  0  0  0  0
    5.0644    0.1284    0.0000 C   0  0  0  0  0  0
    5.3445    0.9804    0.0000 C   0  0  0  0  0  0
    6.2445    0.9784    0.0000 C   0  0  0  0  0  0
    6.5244    0.1284    0.0000 N   0  0  0  0  0  0
   -3.8955    0.1304    0.0000 O   0  0  0  0  0  0
    4.3544    0.1284    0.0000 O   0  0  0  0  0  0
   -4.5255    1.7604    0.0000 N   0  0  0  0  0  0
    4.8944    1.7604    0.0000 N   0  0  0  0  0  0
   -3.6555    1.7604    0.0000 N   0  0  0  0  0  0
    3.9644    1.7604    0.0000 N   0  0  0  0  0  0
   -2.8654    1.7604    0.0000 C   0  0  0  0  0  0
   -2.4154    0.9784    0.0000 C   0  0  0  0  0  0
   -1.5154    0.9784    0.0000 C   0  0  0  0  0  0
   -1.0654    1.7584    0.0000 C   0  0  0  0  0  0
   -1.5154    2.5384    0.0000 C   0  0  0  0  0  0
   -2.4154    2.5384    0.0000 C   0  0  0  0  0  0
    3.0845    1.7604    0.0000 C   0  0  0  0  0  0
    2.6345    2.5384    0.0000 C   0  0  0  0  0  0
    1.7345    2.5384    0.0000 C   0  0  0  0  0  0
    1.2845    1.7584    0.0000 C   0  0  0  0  0  0
    1.7345    0.9784    0.0000 C   0  0  0  0  0  0
    2.6345    0.9784    0.0000 C   0  0  0  0  0  0
    0.1645    1.7584    0.0000 S   0  0  0  0  0  0
    0.1645    2.6084    0.0000 O   0  0  0  0  0  0
    0.1645    0.9784    0.0000 O   0  0  0  0  0  0
    6.6944    1.7584    0.0000 C   0  0  0  0  0  0
   -6.3255    1.7644    0.0000 C   0  0  0  0  0  0
   -4.6455   -2.6475    0.0000 C   0  0  0  0  0  0
   -5.4254   -3.0975    0.0000 O   0  0  0  0  0  0
   -3.0855   -2.6475    0.0000 C   0  0  0  0  0  0
   -2.3045   -3.0995    0.0000 C   0  0  0  0  0  0
   -1.5245   -2.6495    0.0000 C   0  0  0  0  0  0
   -1.5245   -1.7495    0.0000 C   0  0  0  0  0  0
   -2.3045   -1.2995    0.0000 C   0  0  0  0  0  0
   -3.0845   -1.7495    0.0000 C   0  0  0  0  0  0
    5.0145   -2.6614    0.0000 C   0  0  0  0  0  0
    5.7944   -3.1114    0.0000 O   0  0  0  0  0  0
    3.4544   -2.6614    0.0000 C   0  0  0  0  0  0
    3.4514   -1.7664    0.0000 C   0  0  0  0  0  0
    2.6714   -1.3164    0.0000 C   0  0  0  0  0  0
    1.9015   -1.7664    0.0000 C   0  0  0  0  0  0
    1.9015   -2.6564    0.0000 C   0  0  0  0  0  0
    2.6714   -3.1064    0.0000 C   0  0  0  0  0  0
   -3.8655   -3.0975    0.0000 N   0  0  0  0  0  0
    4.2344   -3.1114    0.0000 N   0  0  0  0  0  0
   -0.7445   -1.2995    0.0000 O   0  0  0  0  0  0
    0.0347   -1.7497    0.0000 C   0  0  0  0  0  0
    1.1115   -1.3164    0.0000 O   0  0  0  0  0  0
    0.3347   -1.7710    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 40 41  2  0  0  0  0
 40 56  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 42 56  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 58  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 57  1  0  0  0  0
 50 51  2  0  0  0  0
 50 55  1  0  0  0  0
 50 57  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 60  1  0  0  0  0
 54 55  2  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  39
M  SBL   1  1  13
M  SMT   1 Me
M  SBV   1  13    0.4499   -0.7799
M  SAL   2  1  38
M  SBL   2  1  24
M  SMT   2 Me
M  SBV   2  24   -0.4499   -0.7799
M  SAL   3  1  56
M  SBL   3  2  46  49
M  SMT   3 NH
M  SBV   3  46   -0.7799    0.4499
M  SBV   3  49    0.7799    0.4499
M  SAL   4  1  57
M  SBL   4  2  56  59
M  SMT   4 NH
M  SBV   4  56    0.7799    0.4499
M  SBV   4  59   -0.7799    0.4499
M  SAL   5  2  58  59
M  SBL   5  1  53
M  SMT   5 OMe
M  SBV   5  53   -0.7799   -0.4499
M  SAL   6  2  60  61
M  SBL   6  1  63
M  SMT   6 MeO
M  SBV   6  63    0.7899   -0.4499
M  END
>  <NSC>
677392

>  <STRCTYPE>
K

>  <STRC>

$$$$$
678917
  Kekule  10110114002D

 27 28  0  0  0  0             25 V2000
   -2.9689   -0.2199    0.0000 C   0  0  0  0  0  0
   -2.9689   -1.0299    0.0000 C   0  0  0  0  0  0
   -2.2789   -1.4299    0.0000 C   0  0  0  0  0  0
   -1.5809   -1.0260    0.0000 C   0  0  0  0  0  0
   -1.5789   -0.2199    0.0000 C   0  0  0  0  0  0
   -2.2789    0.1799    0.0000 C   0  0  0  0  0  0
   -0.8889   -1.4299    0.0000 N   0  0  0  0  0  0
   -0.1889   -1.0299    0.0000 C   0  0  0  0  0  0
   -0.1889   -0.2299    0.0000 C   0  0  0  0  0  0
   -0.8889    0.1799    0.0000 N   0  0  0  0  0  0
    0.5010   -1.4299    0.0000 C   0  0  0  0  0  0
    1.2010   -1.0299    0.0000 C   0  0  0  0  0  0
    1.2010   -0.2299    0.0000 C   0  0  0  0  0  0
    0.5010    0.1700    0.0000 C   0  0  0  0  0  0
    0.5010   -2.3299    0.0000 C   0  0  0  0  0  0
   -0.2789   -2.7799    0.0000 O   0  0  0  0  0  0
   -2.2819    1.0799    0.0000 O   0  0  0  0  0  0
   -2.9848    1.4826    0.0000 C   0  0  0  0  0  0
   -2.2789   -2.3299    0.0000 O   0  0  0  0  0  0
   -1.5775   -2.7349    0.0000 C   0  0  0  0  0  0
    2.0599   -2.3299    0.0000 C   0  0  0  0  0  0
    2.8399   -2.7790    0.0000 C   0  0  0  0  0  0
    1.2810   -2.7799    0.0000 N   0  0  0  0  0  0
    3.6190   -2.3290    0.0000 N   0  0  0  0  0  0
    3.6190   -1.4290    0.0000 C   0  0  0  0  0  0
    4.3990   -2.7790    0.0000 C   0  0  0  0  0  0
    5.0499    0.2800    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  23
M  SBL   1  2  21  25
M  SMT   1 NH
M  SBV   1  21   -0.7799    0.4499
M  SBV   1  25    0.7789    0.4499
M  SAL   2  2  17  18
M  SBL   2  1  10
M  SMT   2 OMe
M  SBV   2  10    0.0029   -0.8999
M  SAL   3  2  19  20
M  SBL   3  1   5
M  SMT   3 MeO
M  SBV   3   5    0.0000    0.8999
M  SAL   4  1  26
M  SBL   4  1  28
M  SMT   4 Me
M  SBV   4  28   -0.7799    0.4499
M  SAL   5  1  25
M  SBL   5  1  27
M  SMT   5 Me
M  SBV   5  27    0.0000   -0.8999
M  SAL   6  1  27
M  SMT   6 HCl
M  END
>  <NSC>
678917

>  <STRCTYPE>
K

>  <STRC>

$$$$$
678932
  Kekule  10110114002D

 24 25  0  0  0  0             18 V2000
    0.2999    0.5450    0.0000 C   0  0  0  0  0  0
    0.2999   -0.4549    0.0000 C   0  0  0  0  0  0
    1.1660   -0.9549    0.0000 C   0  0  0  0  0  0
    2.0320   -0.4549    0.0000 C   0  0  0  0  0  0
    2.0320    0.5450    0.0000 C   0  0  0  0  0  0
    1.1660    1.0449    0.0000 C   0  0  0  0  0  0
   -1.2389    0.0449    0.0000 C   0  0  0  0  0  0
   -0.6509   -0.7639    0.0000 N   0  0  0  0  0  0
   -2.2389    0.0449    0.0000 C   0  0  0  0  0  0
   -2.7389    0.9110    0.0000 C   0  0  0  0  0  0
   -3.7389    0.9110    0.0000 C   0  0  0  0  0  0
   -4.2389    0.0449    0.0000 N   0  0  0  0  0  0
   -3.7389   -0.8210    0.0000 C   0  0  0  0  0  0
   -2.7389   -0.8210    0.0000 C   0  0  0  0  0  0
   -0.6509    0.8539    0.0000 N   0  0  0  0  0  0
    1.1660   -1.9549    0.0000 C   0  0  0  0  0  0
    0.2999   -2.4549    0.0000 O   0  0  0  0  0  0
    2.8980   -1.9549    0.0000 C   0  0  0  0  0  0
    3.7640   -2.4549    0.0000 C   0  0  0  0  0  0
    4.6300   -1.9549    0.0000 N   0  0  0  0  0  0
    5.4960   -2.4549    0.0000 C   0  0  0  0  0  0
    4.6299   -0.9549    0.0000 C   0  0  0  0  0  0
    2.0320   -2.4549    0.0000 N   0  0  0  0  0  0
    5.8699   -1.3149    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  2   3  11
M  SMT   1 HN
M  SBV   1   3    0.9509   -0.3089
M  SBV   1  11   -0.5879   -0.8089
M  SAL   2  1  23
M  SBL   2  2  20  22
M  SMT   2 NH
M  SBV   2  20   -0.8659    0.5000
M  SBV   2  22    0.8660    0.5000
M  SAL   3  3  20  21  22
M  SBL   3  1  23
M  SMT   3 NMe2
M  SBV   3  23   -0.8659   -0.5000
M  SAL   4  1  24
M  SMT   4 HCl
M  END
>  <NSC>
678932

>  <STRCTYPE>
K

>  <STRC>

$$$$$
679524
  Kekule  10110114002D

 38 42  0  0  0  0             24 V2000
   -0.1349   -0.7735    0.0000 C   0  0  0  0  0  0
   -0.1310   -1.5774    0.0000 C   0  0  0  0  0  0
    0.5589   -1.9774    0.0000 C   0  0  0  0  0  0
    1.2489   -1.5774    0.0000 C   0  0  0  0  0  0
    1.2489   -0.7874    0.0000 C   0  0  0  0  0  0
    0.5589   -0.3774    0.0000 C   0  0  0  0  0  0
   -0.9010   -0.5274    0.0000 C   0  0  0  0  0  0
   -1.3710   -1.1775    0.0000 C   0  0  0  0  0  0
    1.8489   -0.2574    0.0000 N   0  0  0  0  0  0
    1.5289    0.4824    0.0000 C   0  0  0  0  0  0
    0.7289    0.4025    0.0000 C   0  0  0  0  0  0
   -0.9010    0.3425    0.0000 C   0  0  0  0  0  0
   -0.2081    0.7424    0.0000 O   0  0  0  0  0  0
   -1.5938    0.7425    0.0000 O   0  0  0  0  0  0
   -2.2866    0.3425    0.0000 C   0  0  0  0  0  0
   -0.9010   -1.8174    0.0000 N   0  0  0  0  0  0
    0.5589   -2.8774    0.0000 O   0  0  0  0  0  0
    2.0289   -2.0265    0.0000 O   0  0  0  0  0  0
    1.9850    1.2584    0.0000 C   0  0  0  0  0  0
    2.7849    1.2523    0.0000 O   0  0  0  0  0  0
    1.5903    1.9543    0.0000 O   0  0  0  0  0  0
    0.7903    1.9605    0.0000 C   0  0  0  0  0  0
    0.3850    1.2707    0.0000 C   0  0  0  0  0  0
    0.7797    0.5749    0.0000 C   0  0  0  0  0  0
    0.3743   -0.1148    0.0000 C   0  0  0  0  0  0
   -0.4255   -0.1086    0.0000 C   0  0  0  0  0  0
   -0.8202    0.5871    0.0000 C   0  0  0  0  0  0
   -0.4149    1.2769    0.0000 C   0  0  0  0  0  0
    3.4910   -0.6114    0.0000 C   0  0  0  0  0  0
    3.8910   -1.3045    0.0000 C   0  0  0  0  0  0
    4.6910   -1.3045    0.0000 C   0  0  0  0  0  0
    5.0910   -0.6114    0.0000 C   0  0  0  0  0  0
    4.6910    0.0804    0.0000 C   0  0  0  0  0  0
    3.8910    0.0804    0.0000 C   0  0  0  0  0  0
    5.9910   -0.6114    0.0000 C   0  0  0  0  0  0
    2.6269   -0.6135    0.0000 S   0  0  0  0  0  0
    2.9598    0.1139    0.0000 O   0  0  0  0  0  0
    3.3544   -0.9463    0.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  16
M  SBL   1  2   5  15
M  SMT   1 NH
M  SBV   1   5    0.7699    0.2399
M  SBV   1  15   -0.4699    0.6399
M  SAL   2  4  12  13  14  15
M  SBL   2  1  14
M  SMT   2 MeO2C
M  SBV   2  14    0.0000   -0.8700
M  SAL   3  3  36  37  38
M  SBL   3  2  17  35
M  SMT   3 SO2
M  SBV   3  17   -0.7779    0.3560
M  SBV   3  35    0.8640    0.0020
M  SAL   4 10  19  20  21  22  23  24  25  26  27  28
M  SBL   4  1  19
M  SMT   4 CO2CH2Ph
M  SBV   4  19   -0.4560   -0.7760
M  SAL   5  1  35
M  SBL   5  1  39
M  SMT   5 Me
M  SBV   5  39   -0.8999    0.0000
M  END
>  <NSC>
679524

>  <STRCTYPE>
K

>  <STRC>

$$$$$
679527
  Kekule  10110114002D

 34 37  0  0  0  0             24 V2000
    0.6337    0.0274    0.0000 C   0  0  0  0  0  0
   -0.0162   -0.4424    0.0000 C   0  0  0  0  0  0
    1.0337   -1.2024    0.0000 C   0  0  0  0  0  0
    1.2737   -0.4424    0.0000 C   0  0  0  0  0  0
    1.9437   -0.0524    0.0000 C   0  0  0  0  0  0
    2.5937   -0.5224    0.0000 C   0  0  0  0  0  0
    3.2337   -0.0524    0.0000 N   0  0  0  0  0  0
    2.9907    0.7104    0.0000 C   0  0  0  0  0  0
    2.1937    0.7074    0.0000 C   0  0  0  0  0  0
    3.4407    1.4904    0.0000 C   0  0  0  0  0  0
    4.2407    1.4907    0.0000 O   0  0  0  0  0  0
    3.0405    2.1831    0.0000 O   0  0  0  0  0  0
    2.2405    2.1829    0.0000 C   0  0  0  0  0  0
    4.0637   -1.2524    0.0000 C   0  0  0  0  0  0
    3.3737   -1.6524    0.0000 C   0  0  0  0  0  0
    3.3737   -2.4524    0.0000 C   0  0  0  0  0  0
    4.0637   -2.8524    0.0000 C   0  0  0  0  0  0
    4.7537   -2.4524    0.0000 C   0  0  0  0  0  0
    4.7537   -1.6524    0.0000 C   0  0  0  0  0  0
    4.0637   -3.7524    0.0000 C   0  0  0  0  0  0
    4.0637   -0.5324    0.0000 S   0  0  0  0  0  0
    4.4642    0.1600    0.0000 O   0  0  0  0  0  0
    4.7562   -0.9330    0.0000 O   0  0  0  0  0  0
    0.2317   -1.2074    0.0000 N   0  0  0  0  0  0
    0.6337    0.8174    0.0000 C   0  0  0  0  0  0
    1.3265    1.2174    0.0000 O   0  0  0  0  0  0
   -0.0590    1.2175    0.0000 O   0  0  0  0  0  0
   -0.7518    0.8175    0.0000 C   0  0  0  0  0  0
   -1.4447    1.2175    0.0000 C   0  0  0  0  0  0
   -1.4447    2.0175    0.0000 C   0  0  0  0  0  0
   -0.7519    2.4174    0.0000 C   0  0  0  0  0  0
   -0.0590    2.0174    0.0000 C   0  0  0  0  0  0
    0.6337    0.8174    0.0000 C   0  0  0  0  0  0
    0.6337    0.8174    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  24
M  SBL   1  2   4   6
M  SMT   1 NH
M  SBV   1   4   -0.2479    0.7649
M  SBV   1   6    0.8020    0.0049
M  SAL   2  4  10  11  12  13
M  SBL   2  1  14
M  SMT   2 CO2Me
M  SBV   2  14   -0.4499   -0.7799
M  SAL   3  3  21  22  23
M  SBL   3  2  12  20
M  SMT   3 SO2
M  SBV   3  12   -0.8299    0.4799
M  SBV   3  20    0.0000   -0.7199
M  SAL   4  1  20
M  SBL   4  1  24
M  SMT   4 Me
M  SBV   4  24    0.0000    0.8999
M  SAL   5 10  25  26  27  28  29  30  31  32  33  34
M  SBL   5  1   3
M  SMT   5 PhCH2O2C
M  SBV   5   3    0.0000   -0.7899
M  END
>  <NSC>
679527

>  <STRCTYPE>
K

>  <STRC>

$$$$$
680506
  Kekule  10110114002D

 22 23  0  0  0  0             18 V2000
   -2.1989   -1.2224    0.0000 C   0  0  0  0  0  0
   -1.1989   -1.2274    0.0000 C   0  0  0  0  0  0
   -0.6989   -0.3574    0.0000 C   0  0  0  0  0  0
   -1.1989    0.5124    0.0000 C   0  0  0  0  0  0
   -2.1989    0.5124    0.0000 C   0  0  0  0  0  0
   -2.6989   -0.3574    0.0000 C   0  0  0  0  0  0
    0.8300    0.5114    0.0000 C   0  0  0  0  0  0
    1.8310    0.5124    0.0000 C   0  0  0  0  0  0
    2.3310   -0.3574    0.0000 C   0  0  0  0  0  0
    1.8310   -1.2174    0.0000 C   0  0  0  0  0  0
    0.8310   -1.2174    0.0000 C   0  0  0  0  0  0
    0.3310   -0.3574    0.0000 C   0  0  0  0  0  0
   -3.6689   -0.3574    0.0000 C   0  0  0  0  0  0
    2.3310    1.3724    0.0000 N   0  0  0  0  0  0
    3.3310    1.3694    0.0000 O   0  0  0  0  0  0
    4.3240    1.4234    0.0000 C   0  0  0  0  0  0
    4.8703    0.5859    0.0000 C   0  0  0  0  0  0
    5.8689    0.6402    0.0000 O   0  0  0  0  0  0
    4.4181   -0.3059    0.0000 O   0  0  0  0  0  0
    2.3310   -2.0874    0.0000 C   0  0  0  0  0  0
   -4.1689   -1.2274    0.0000 C   0  0  0  0  0  0
   -4.1689    0.5124    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  20
M  SBL   1  1  15
M  SMT   1 Me
M  SBV   1  15   -0.5000    0.8700
M  SAL   2  1  21
M  SBL   2  1  17
M  SMT   2 Me
M  SBV   2  17    0.5000    0.8700
M  SAL   3  1  22
M  SBL   3  1  18
M  SMT   3 Me
M  SBV   3  18    0.5000   -0.8700
M  SAL   4  4  16  17  18  19
M  SBL   4  1  20
M  SMT   4 CH2CO2H
M  SBV   4  20   -0.9930   -0.0539
M  END
>  <NSC>
680506

>  <STRCTYPE>
K

>  <STRC>

$$$$$
680509
  Kekule  10110114002D

 27 28  0  0  0  0             21 V2000
   -1.3764    0.3211    0.0000 C   0  0  0  0  0  0
   -1.3764   -0.6788    0.0000 C   0  0  0  0  0  0
   -0.5104   -1.1788    0.0000 N   0  0  0  0  0  0
    0.3555   -0.6788    0.0000 C   0  0  0  0  0  0
    0.3555    0.3211    0.0000 C   0  0  0  0  0  0
   -0.5104    0.8211    0.0000 C   0  0  0  0  0  0
    0.1555    1.6711    0.0000 C   0  0  0  0  0  0
    1.1455    1.5301    0.0000 C   0  0  0  0  0  0
    2.7525    2.1771    0.0000 C   0  0  0  0  0  0
    3.1255    1.2491    0.0000 O   0  0  0  0  0  0
    3.3695    2.9641    0.0000 C   0  0  0  0  0  0
    2.9964    3.8919    0.0000 C   0  0  0  0  0  0
    3.6134    4.6788    0.0000 C   0  0  0  0  0  0
    4.6034    4.5380    0.0000 C   0  0  0  0  0  0
    4.9764    3.6102    0.0000 C   0  0  0  0  0  0
    4.3595    2.8232    0.0000 C   0  0  0  0  0  0
    1.7625    2.3181    0.0000 N   0  0  0  0  0  0
   -0.9604    1.6911    0.0000 N   0  0  0  0  0  0
   -0.5104   -2.1788    0.0000 C   0  0  0  0  0  0
   -1.3764   -2.6788    0.0000 O   0  0  0  0  0  0
    0.3555   -2.6788    0.0000 C   0  0  0  0  0  0
    1.2215   -2.1789    0.0000 C   0  0  0  0  0  0
    2.0875   -2.6789    0.0000 C   0  0  0  0  0  0
    2.0875   -3.6789    0.0000 C   0  0  0  0  0  0
    1.2215   -4.1788    0.0000 C   0  0  0  0  0  0
    0.3555   -3.6788    0.0000 C   0  0  0  0  0  0
    4.4435   -0.7488    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  18
M  SBL   1  1   9
M  SMT   1 H2N
M  SBV   1   9    0.4499   -0.8700
M  SAL   2  1  17
M  SBL   2  2  11  14
M  SMT   2 NH
M  SBV   2  11   -0.6170   -0.7880
M  SBV   2  14    0.9899   -0.1410
M  SAL   3  6  11  12  13  14  15  16
M  SBL   3  1  13
M  SMT   3 Ph
M  SBV   3  13   -0.6170   -0.7870
M  SAL   4  6  21  22  23  24  25  26
M  SBL   4  1  22
M  SMT   4 Ph
M  SBV   4  22   -0.8659    0.5000
M  SAL   5  1  27
M  SMT   5 HCl
M  END
>  <NSC>
680509

>  <STRCTYPE>
K

>  <STRC>

$$$$$
680516
  Kekule  10110114002D

 22 24  0  0  0  0             10 V2000
   -2.0199   -2.1324    0.0000 C   0  0  0  0  0  0
   -2.0199   -2.9324    0.0000 C   0  0  0  0  0  0
   -1.3299   -3.3324    0.0000 N   0  0  0  0  0  0
   -0.6329   -2.9285    0.0000 C   0  0  0  0  0  0
   -0.6299   -2.1324    0.0000 C   0  0  0  0  0  0
   -1.3299   -1.7224    0.0000 C   0  0  0  0  0  0
    0.0599   -3.3324    0.0000 C   0  0  0  0  0  0
    0.7500   -2.9324    0.0000 C   0  0  0  0  0  0
    0.7500   -2.1324    0.0000 C   0  0  0  0  0  0
    0.0599   -1.7224    0.0000 C   0  0  0  0  0  0
    1.5399   -1.6825    0.0000 N   0  0  0  0  0  0
    2.5399   -1.6825    0.0000 N   0  0  0  0  0  0
    2.9900   -0.9035    0.0000 C   0  0  0  0  0  0
    3.7899   -0.9035    0.0000 C   0  0  0  0  0  0
    4.1900   -0.2105    0.0000 C   0  0  0  0  0  0
    3.7899    0.4824    0.0000 C   0  0  0  0  0  0
    2.9900    0.4824    0.0000 C   0  0  0  0  0  0
    2.5899   -0.2105    0.0000 C   0  0  0  0  0  0
    4.2399   -1.6825    0.0000 C   0  0  0  0  0  0
    4.2399    1.2614    0.0000 N   0  0  0  0  0  0
    5.0399    1.2613    0.0000 C   0  0  0  0  0  0
    3.8401    1.9544    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  19
M  SBL   1  1  18
M  SMT   1 Me
M  SBV   1  18   -0.4499    0.7789
M  SAL   2  3  20  21  22
M  SBL   2  1  21
M  SMT   2 NMe2
M  SBV   2  21   -0.4499   -0.7789
M  END
>  <NSC>
680516

>  <STRCTYPE>
K

>  <STRC>

$$$$$
680718
  Kekule  10110114002D

 26 28  0  0  0  0             22 V2000
   -1.4426   -1.1775    0.0000 C   0  0  0  0  0  0
   -1.4426   -1.9674    0.0000 C   0  0  0  0  0  0
   -0.7526   -2.3674    0.0000 C   0  0  0  0  0  0
   -0.0566   -1.9724    0.0000 C   0  0  0  0  0  0
   -0.0526   -1.1775    0.0000 C   0  0  0  0  0  0
   -0.7526   -0.7774    0.0000 C   0  0  0  0  0  0
    0.6373   -2.3674    0.0000 C   0  0  0  0  0  0
    1.3273   -1.9774    0.0000 N   0  3  0  0  0  0
    1.3273   -1.1775    0.0000 C   0  0  0  0  0  0
    0.6373   -0.7774    0.0000 C   0  0  0  0  0  0
    2.0173   -0.7774    0.0000 C   0  0  0  0  0  0
    2.0173    0.0224    0.0000 C   0  0  0  0  0  0
    1.3273    0.4224    0.0000 C   0  0  0  0  0  0
    0.6373    0.0224    0.0000 C   0  0  0  0  0  0
    2.7073   -1.1775    0.0000 C   0  0  0  0  0  0
    3.3973   -0.7774    0.0000 C   0  0  0  0  0  0
    3.3973    0.0224    0.0000 C   0  0  0  0  0  0
    2.7073    0.4224    0.0000 C   0  0  0  0  0  0
    4.0973    0.4325    0.0000 O   0  0  0  0  0  0
    4.7926    0.0368    0.0000 C   0  0  0  0  0  0
    4.0973   -1.1775    0.0000 O   0  0  0  0  0  0
    4.7883   -0.7744    0.0000 C   0  0  0  0  0  0
   -2.1426   -2.3674    0.0000 O   0  0  0  0  0  0
   -2.8336   -1.9644    0.0000 C   0  0  0  0  0  0
    2.0173   -2.3775    0.0000 C   0  0  0  0  0  0
    3.1273   -2.0225    0.0000 I   0  5  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   8   1
M  CHG  1  26  -1
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  2  19  20
M  SBL   1  1  25
M  SMT   1 OMe
M  SBV   1  25   -0.6999   -0.4099
M  SAL   2  2  21  22
M  SBL   2  1  23
M  SMT   2 OMe
M  SBV   2  23   -0.6999    0.3999
M  SAL   3  2  23  24
M  SBL   3  1   4
M  SMT   3 MeO
M  SBV   3   4    0.6999    0.3999
M  SAL   4  1  25
M  SBL   4  1  12
M  SMT   4 Me
M  SBV   4  12   -0.6899    0.3999
M  SAL   5  1  26
M  SMT   5 I-
M  END
>  <NSC>
680718

>  <STRCTYPE>
K

>  <STRC>

$$$$$
680734
  Kekule  10110114002D

 25 28  0  0  0  0              6 V2000
   -0.3595   -0.0895    0.0000 C   0  0  0  0  0  0
   -0.3595   -0.8905    0.0000 C   0  0  0  0  0  0
    0.3345   -1.2915    0.0000 N   0  0  0  0  0  0
    1.0275   -0.8905    0.0000 C   0  0  0  0  0  0
    1.0275   -0.0895    0.0000 C   0  0  0  0  0  0
    0.3345    0.3104    0.0000 C   0  0  0  0  0  0
    1.7215   -1.2905    0.0000 C   0  0  0  0  0  0
    2.4154   -0.8905    0.0000 C   0  0  0  0  0  0
    2.4154   -0.0895    0.0000 C   0  0  0  0  0  0
    1.7215    0.3114    0.0000 C   0  0  0  0  0  0
    3.1084   -1.2905    0.0000 C   0  0  0  0  0  0
    3.8025   -0.8905    0.0000 C   0  0  0  0  0  0
    3.8025   -0.0895    0.0000 C   0  0  0  0  0  0
    3.1084    0.3114    0.0000 N   0  0  0  0  0  0
    4.4964   -1.2905    0.0000 C   0  0  0  0  0  0
    5.1894   -0.8905    0.0000 C   0  0  0  0  0  0
    5.1894   -0.0895    0.0000 C   0  0  0  0  0  0
    4.4964    0.3114    0.0000 C   0  0  0  0  0  0
    1.7215    1.2114    0.0000 O   0  0  0  0  0  0
    1.7215   -2.1905    0.0000 O   0  0  0  0  0  0
    3.1084   -2.1905    0.0000 C   0  0  0  0  0  0
    3.8013   -2.5905    0.0000 C   0  0  0  0  0  0
    4.4941   -2.1904    0.0000 N   0  0  0  0  0  0
    5.1869   -2.5904    0.0000 C   0  0  0  0  0  0
    4.4941   -2.9904    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  5  21  22  23  24  25
M  SBL   1  1  17
M  SMT   1 CH2CH2NMe2
M  SBV   1  17    0.0000    0.8999
M  END
>  <NSC>
680734

>  <STRCTYPE>
K

>  <STRC>

$$$$$
681229
  Kekule  10110114002D

 25 25  0  0  0  0             21 V2000
    0.6279   -0.3750    0.0000 C   0  0  0  0  0  0
    1.4079   -0.8249    0.0000 C   0  0  0  0  0  0
    0.6279    0.5249    0.0000 C   0  0  0  0  0  0
    1.4079    0.9749    0.0000 C   0  0  0  0  0  0
    2.1870    0.5249    0.0000 C   0  0  0  0  0  0
    2.9670    0.9749    0.0000 C   0  0  0  0  0  0
    2.9670    1.8750    0.0000 C   0  0  0  0  0  0
    2.1870    2.3250    0.0000 C   0  0  0  0  0  0
    1.4079    1.8750    0.0000 C   0  0  0  0  0  0
    2.1870    3.2249    0.0000 C   0  0  0  0  0  0
    1.4079    3.6749    0.0000 C   0  0  0  0  0  0
    0.6279    3.2249    0.0000 C   0  0  0  0  0  0
    0.6279    2.3250    0.0000 C   0  0  0  0  0  0
    1.4079   -1.7249    0.0000 O   0  0  0  0  0  0
    2.9670   -0.8249    0.0000 C   0  0  0  0  0  0
    2.1870   -0.3750    0.0000 N   0  0  0  0  0  0
    3.7459   -0.3750    0.0000 B   0  0  0  0  0  0
    3.7459    0.5249    0.0000 O   0  0  0  0  0  0
    4.5250   -0.8249    0.0000 O   0  0  0  0  0  0
    2.9670   -1.7249    0.0000 C   0  0  0  0  0  0
    3.7459   -2.1749    0.0000 C   0  0  0  0  0  0
    4.5250   -1.7249    0.0000 C   0  0  0  0  0  0
    3.7459   -3.0750    0.0000 C   0  0  0  0  0  0
   -0.1509   -0.8249    0.0000 N   0  0  0  0  0  0
    5.7999   -0.1049    0.0000 Cl  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  16
M  SBL   1  2   5  18
M  SMT   1 NH
M  SBV   1   5   -0.7790   -0.4499
M  SBV   1  18    0.7800   -0.4499
M  SAL   2  1  19
M  SBL   2  1  22
M  SMT   2 OH
M  SBV   2  22   -0.7790    0.4499
M  SAL   3  1  18
M  SBL   3  1  21
M  SMT   3 OH
M  SBV   3  21    0.0000   -0.8999
M  SAL   4  1  24
M  SBL   4  1   3
M  SMT   4 H2N
M  SBV   4   3    0.7789    0.4499
M  SAL   5  1  25
M  SMT   5 HCl
M  END
>  <NSC>
681229

>  <STRCTYPE>
K

>  <STRC>

$$$$$
681730
  Kekule  10110114002D

 28 30  0  0  0  0             38 V2000
   -4.0699    0.1849    0.0000 C   0  0  0  0  0  0
   -4.0699   -0.8150    0.0000 C   0  0  0  0  0  0
   -3.2819   -1.2699    0.0000 N   0  0  0  0  0  0
   -3.2899    0.1849    0.0000 N   0  0  0  0  0  0
   -1.9599    0.1849    0.0000 C   0  0  0  0  0  0
    0.6399    0.9709    0.0000 C   0  0  0  0  0  0
   -0.2699    0.9749    0.0000 C   0  0  0  0  0  0
   -0.7199    0.1849    0.0000 C   0  0  0  0  0  0
   -0.2699   -0.5950    0.0000 C   0  0  0  0  0  0
    0.6399   -0.5950    0.0000 C   0  0  0  0  0  0
    1.0900    0.1849    0.0000 C   0  0  0  0  0  0
    3.0999   -1.4650    0.0000 C   0  0  0  0  0  0
    3.0999   -2.4750    0.0000 C   0  0  0  0  0  0
    3.8880   -2.9299    0.0000 N   0  0  0  0  0  0
    4.0599   -1.4650    0.0000 C   0  0  0  0  0  0
    4.5149   -0.6769    0.0000 C   0  0  0  0  0  0
    5.4249   -0.6769    0.0000 C   0  0  0  0  0  0
    5.8799   -1.4650    0.0000 C   0  0  0  0  0  0
    5.4249   -2.2530    0.0000 C   0  0  0  0  0  0
    4.5149   -2.2530    0.0000 C   0  0  0  0  0  0
   -5.1099    0.1849    0.0000 C   0  0  0  0  0  0
   -5.5650   -0.6030    0.0000 C   0  0  0  0  0  0
   -6.4749   -0.6030    0.0000 C   0  0  0  0  0  0
   -6.9299    0.1849    0.0000 C   0  0  0  0  0  0
   -6.4749    0.9730    0.0000 C   0  0  0  0  0  0
   -5.5650    0.9730    0.0000 C   0  0  0  0  0  0
    2.1399   -1.4650    0.0000 N   0  0  0  0  0  0
    1.1399   -1.4650    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  3  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  SAL   1  6  21  22  23  24  25  26
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3    1.0399    0.0000
M  SAL   2  2   2   3
M  SBL   2  1   1
M  SMT   2 CN
M  SBV   2   1    0.0000    1.0000
M  SAL   3  1   4
M  SBL   3  2   2   5
M  SMT   3 NH
M  SBV   3   2   -0.7799    0.0000
M  SBV   3   5    1.3299    0.0000
M  SAL   4  1   5
M  SBL   4  2   5   6
M  SMT   4 CH2
M  SBV   4   5   -1.3299    0.0000
M  SBV   4   6    1.2400    0.0000
M  SAL   5  2  13  14
M  SBL   5  1  14
M  SMT   5 CN
M  SBV   5  14    0.0000    1.0099
M  SAL   6  6  15  16  17  18  19  20
M  SBL   6  1  15
M  SMT   6 Ph
M  SBV   6  15   -0.9599    0.0000
M  SAL   7  1  28
M  SBL   7  2  13  30
M  SMT   7 H2C
M  SBV   7  13   -0.5000    0.8700
M  SBV   7  30    1.0000    0.0000
M  SAL   8  1  27
M  SBL   8  2  16  30
M  SMT   8 NH
M  SBV   8  16    0.9599    0.0000
M  SBV   8  30   -1.0000    0.0000
M  END
>  <NSC>
681730

>  <STRCTYPE>
K

>  <STRC>

$$$$$
681741
  Kekule  10110114002D

 28 30  0  0  0  0             22 V2000
   -0.2099   -0.6850    0.0000 C   0  0  0  0  0  0
   -0.2099   -1.3950    0.0000 C   0  0  0  0  0  0
    0.6560   -1.8949    0.0000 N   0  0  0  0  0  0
    0.6100   -0.6850    0.0000 N   0  0  0  0  0  0
    0.6100    0.3249    0.0000 C   0  0  0  0  0  0
    1.4760    0.8249    0.0000 C   0  0  0  0  0  0
    2.3420    0.3249    0.0000 C   0  0  0  0  0  0
    3.2080    0.8249    0.0000 C   0  0  0  0  0  0
    4.0740    0.3249    0.0000 C   0  0  0  0  0  0
    4.0740   -0.6750    0.0000 C   0  0  0  0  0  0
    3.2080   -1.1749    0.0000 C   0  0  0  0  0  0
    2.3420   -0.6749    0.0000 C   0  0  0  0  0  0
    1.5099   -0.6850    0.0000 C   0  0  0  0  0  0
    1.5099   -1.6050    0.0000 O   0  0  0  0  0  0
   -1.1200   -0.6850    0.0000 C   0  0  0  0  0  0
   -1.6200   -1.5510    0.0000 C   0  0  0  0  0  0
   -2.6199   -1.5510    0.0000 C   0  0  0  0  0  0
   -3.1199   -0.6850    0.0000 C   0  0  0  0  0  0
   -2.6199    0.1809    0.0000 C   0  0  0  0  0  0
   -1.6200    0.1809    0.0000 C   0  0  0  0  0  0
   -0.2099    0.2849    0.0000 C   0  0  0  0  0  0
    0.6560    0.7849    0.0000 C   0  0  0  0  0  0
    2.4600   -0.6850    0.0000 C   0  0  0  0  0  0
    2.9600    0.1809    0.0000 C   0  0  0  0  0  0
    3.9599    0.1809    0.0000 C   0  0  0  0  0  0
    4.4600   -0.6850    0.0000 C   0  0  0  0  0  0
    3.9599   -1.5510    0.0000 C   0  0  0  0  0  0
    2.9600   -1.5510    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  3  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  6  15  16  17  18  19  20
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3    0.9099    0.0000
M  SAL   2  2   2   3
M  SBL   2  1   1
M  SMT   2 CN
M  SBV   2   1    0.0000    0.7099
M  SAL   3  8   5   6   7   8   9  10  11  12
M  SBL   3  1   6
M  SMT   3 CH2CH2Ph
M  SBV   3   6    0.0000   -1.0099
M  SAL   4  6  23  24  25  26  27  28
M  SBL   4  1  17
M  SMT   4 Ph
M  SBV   4  17   -0.9499    0.0000
M  SAL   5  2  21  22
M  SBL   5  1   4
M  SMT   5 Et
M  SBV   5   4    0.0000   -0.9699
M  END
>  <NSC>
681741

>  <STRCTYPE>
K

>  <STRC>

$$$$$
681744
  Kekule  10110114002D

 42 45  0  0  0  0             31 V2000
   -0.1268   -0.6107    0.0000 N   0  0  0  0  0  0
    2.4431   -0.5707    0.0000 N   0  0  0  0  0  0
    0.7631   -0.6007    0.0000 C   0  0  0  0  0  0
    1.2728   -1.4610    0.0000 C   0  0  0  0  0  0
    2.2727   -1.4498    0.0000 C   0  0  0  0  0  0
    2.7824   -2.3101    0.0000 C   0  0  0  0  0  0
    3.7824   -2.2989    0.0000 C   0  0  0  0  0  0
    4.2921   -3.1592    0.0000 C   0  0  0  0  0  0
    2.9071   -1.3417    0.0000 C   0  0  0  0  0  0
    2.8791    0.2162    0.0000 C   0  0  0  0  0  0
    2.4151    0.9882    0.0000 O   0  0  0  0  0  0
    3.7791    0.2322    0.0000 C   0  0  0  0  0  0
    4.2636    1.1070    0.0000 C   0  0  0  0  0  0
    5.2635    1.1248    0.0000 C   0  0  0  0  0  0
    5.7788    0.2678    0.0000 C   0  0  0  0  0  0
    5.2943   -0.6069    0.0000 C   0  0  0  0  0  0
    4.2944   -0.6246    0.0000 C   0  0  0  0  0  0
    3.8071   -1.3257    0.0000 C   0  0  0  0  0  0
    4.2916   -0.4509    0.0000 C   0  0  0  0  0  0
    5.2915   -0.4331    0.0000 C   0  0  0  0  0  0
    5.8068   -1.2901    0.0000 C   0  0  0  0  0  0
    5.3223   -2.1649    0.0000 C   0  0  0  0  0  0
    4.3224   -2.1826    0.0000 C   0  0  0  0  0  0
    2.4711   -2.1297    0.0000 C   0  0  0  0  0  0
    1.4713   -2.1479    0.0000 N   0  0  0  0  0  0
   -0.5858    0.1632    0.0000 C   0  0  0  0  0  0
   -0.5678   -1.3947    0.0000 C   0  0  0  0  0  0
   -0.1448    0.9482    0.0000 O   0  0  0  0  0  0
   -1.4858    0.1532    0.0000 C   0  0  0  0  0  0
   -1.9761   -0.7182    0.0000 C   0  0  0  0  0  0
   -2.9761   -0.7293    0.0000 C   0  0  0  0  0  0
   -3.4857    0.1310    0.0000 C   0  0  0  0  0  0
   -2.9953    1.0025    0.0000 C   0  0  0  0  0  0
   -1.9954    1.0136    0.0000 C   0  0  0  0  0  0
   -0.1088   -2.1697    0.0000 C   0  0  0  0  0  0
    0.8910   -2.1585    0.0000 N   0  0  0  0  0  0
   -1.4678   -1.4057    0.0000 C   0  0  0  0  0  0
   -1.9572   -2.2777    0.0000 C   0  0  0  0  0  0
   -2.9571   -2.2899    0.0000 C   0  0  0  0  0  0
   -3.4676   -1.4301    0.0000 C   0  0  0  0  0  0
   -2.9783   -0.5581    0.0000 C   0  0  0  0  0  0
   -1.9783   -0.5458    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  3  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  STY  7   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP
M  SAL   1  6   3   4   5   6   7   8
M  SBL   1  2   1   4
M  SMT   1 (CH2)6
M  SBV   1   1   -0.8899   -0.0099
M  SBV   1   4   -1.8489    2.5885
M  SAL   2  6  12  13  14  15  16  17
M  SBL   2  1  15
M  SMT   2 Ph
M  SBV   2  15   -0.8999   -0.0160
M  SAL   3  6  18  19  20  21  22  23
M  SBL   3  1  12
M  SMT   3 Ph
M  SBV   3  12   -0.8999   -0.0160
M  SAL   4  2  24  25
M  SBL   4  1  13
M  SMT   4 NC
M  SBV   4  13    0.4360    0.7879
M  SAL   5  6  29  30  31  32  33  34
M  SBL   5  1  30
M  SMT   5 Ph
M  SBV   5  30    0.8999    0.0099
M  SAL   6  6  37  38  39  40  41  42
M  SBL   6  1  32
M  SMT   6 Ph
M  SBV   6  32    0.8999    0.0109
M  SAL   7  2  35  36
M  SBL   7  1  31
M  SMT   7 CN
M  SBV   7  31   -0.4589    0.7749
M  END
>  <NSC>
681744

>  <STRCTYPE>
K

>  <STRC>

$$$$$
682769
  Kekule  10110114002D

 32 36  0  0  0  0             19 V2000
    0.2815    1.7115    0.0000 C   0  0  0  0  0  0
    0.1015    0.9325    0.0000 C   0  0  0  0  0  0
    0.6075    0.3025    0.0000 C   0  0  0  0  0  0
    1.4075    0.3025    0.0000 C   0  0  0  0  0  0
    1.9085    0.9325    0.0000 C   0  0  0  0  0  0
    1.7295    1.7165    0.0000 C   0  0  0  0  0  0
   -0.3034    2.2575    0.0000 C   0  0  0  0  0  0
   -1.0684    2.0235    0.0000 C   0  0  0  0  0  0
   -1.2484    1.2435    0.0000 C   0  0  0  0  0  0
   -0.6634    0.6985    0.0000 C   0  0  0  0  0  0
    0.2075   -0.3904    0.0000 N   0  0  0  0  0  0
    0.6075   -1.0834    0.0000 C   0  0  0  0  0  0
    1.4075   -1.0834    0.0000 C   0  0  0  0  0  0
    1.8075   -0.3904    0.0000 C   0  0  0  0  0  0
    1.0055    2.0655    0.0000 N   0  0  0  0  0  0
    2.4335    2.2775    0.0000 O   0  0  0  0  0  0
    2.7075   -0.3904    0.0000 C   0  0  0  0  0  0
    3.1075   -1.0834    0.0000 C   0  0  0  0  0  0
    3.9075   -1.0834    0.0000 C   0  0  0  0  0  0
    4.3075   -0.3904    0.0000 C   0  0  0  0  0  0
    3.9075    0.3025    0.0000 C   0  0  0  0  0  0
    3.1075    0.3025    0.0000 C   0  0  0  0  0  0
    5.2075   -0.3904    0.0000 O   0  0  0  0  0  0
    5.6074    0.3024    0.0000 C   0  0  0  0  0  0
    4.3575    1.0815    0.0000 O   0  0  0  0  0  0
    5.1575    1.0814    0.0000 C   0  0  0  0  0  0
    0.3125   -1.8924    0.0000 C   0  0  0  0  0  0
    0.8263   -2.5055    0.0000 C   0  0  0  0  0  0
    0.5522   -3.2571    0.0000 C   0  0  0  0  0  0
   -0.2356   -3.3955    0.0000 C   0  0  0  0  0  0
   -0.7494   -2.7824    0.0000 C   0  0  0  0  0  0
   -0.4754   -2.0308    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  15
M  SBL   1  2   3  11
M  SMT   1 NH
M  SBV   1   3   -0.7239   -0.3539
M  SBV   1  11    0.7240   -0.3489
M  SAL   2  6  27  28  29  30  31  32
M  SBL   2  1  18
M  SMT   2 Ph
M  SBV   2  18    0.2949    0.8089
M  SAL   3  2  23  24
M  SBL   3  1  26
M  SMT   3 OMe
M  SBV   3  26   -0.8999    0.0000
M  SAL   4  2  25  26
M  SBL   4  1  28
M  SMT   4 OMe
M  SBV   4  28   -0.4499   -0.7790
M  END
>  <NSC>
682769

>  <STRCTYPE>
K

>  <STRC>

$$$$$
682864
  Kekule  10110114002D

 22 25  0  0  0  0             11 V2000
   -0.4235    1.0950    0.0000 C   0  0  0  0  0  0
   -0.4235    0.1949    0.0000 C   0  0  0  0  0  0
    0.3555   -0.2549    0.0000 C   0  0  0  0  0  0
    1.1355    0.1949    0.0000 C   0  0  0  0  0  0
    1.1355    1.0950    0.0000 C   0  0  0  0  0  0
    0.3555    1.5449    0.0000 C   0  0  0  0  0  0
    1.9144   -0.2549    0.0000 C   0  0  0  0  0  0
    2.6944    0.1949    0.0000 N   0  0  0  0  0  0
    2.6944    1.0950    0.0000 C   0  0  0  0  0  0
    0.3555    2.4449    0.0000 C   0  0  0  0  0  0
   -0.4235    2.8949    0.0000 C   0  0  0  0  0  0
   -1.2024    2.4449    0.0000 C   0  0  0  0  0  0
   -1.2024    1.5449    0.0000 C   0  0  0  0  0  0
    1.9144   -1.1549    0.0000 C   0  0  0  0  0  0
    1.1355   -1.6050    0.0000 C   0  0  0  0  0  0
    1.1355   -2.5049    0.0000 C   0  0  0  0  0  0
    1.9144   -2.9549    0.0000 C   0  0  0  0  0  0
    2.6944   -2.5049    0.0000 C   0  0  0  0  0  0
    2.6944   -1.6050    0.0000 C   0  0  0  0  0  0
    1.9144    1.5449    0.0000 N   0  0  0  0  0  0
    1.9144   -3.8550    0.0000 Cl  0  0  0  0  0  0
    3.4735    1.5449    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  20
M  SBL   1  2   9  14
M  SMT   1 NH
M  SBV   1   9   -0.7789   -0.4499
M  SBV   1  14    0.7799   -0.4499
M  SAL   2  1  22
M  SBL   2  1  15
M  SMT   2 NH2
M  SBV   2  15   -0.7790   -0.4499
M  END
>  <NSC>
682864

>  <STRCTYPE>
K

>  <STRC>

$$$$$
683792
  Kekule  10110114002D

 39 43  0  0  0  0             12 V2000
   -7.0168   -0.7500    0.0000 C   0  0  0  0  0  0
   -7.0168   -1.5510    0.0000 C   0  0  0  0  0  0
   -6.3228   -1.9520    0.0000 C   0  0  0  0  0  0
   -5.6298   -1.5510    0.0000 C   0  0  0  0  0  0
   -5.6298   -0.7500    0.0000 C   0  0  0  0  0  0
   -6.3228   -0.3499    0.0000 C   0  0  0  0  0  0
   -4.9358   -1.9510    0.0000 C   0  0  0  0  0  0
   -4.2418   -1.5510    0.0000 C   0  0  0  0  0  0
   -4.2418   -0.7500    0.0000 C   0  0  0  0  0  0
   -4.9358   -0.3489    0.0000 C   0  0  0  0  0  0
   -3.4628   -0.2999    0.0000 C   0  0  0  0  0  0
   -2.7128   -0.3299    0.0000 N   0  0  0  0  0  0
   -2.3378   -1.0360    0.0000 C   0  0  0  0  0  0
   -1.5378   -1.0640    0.0000 C   0  0  0  0  0  0
   -1.4898    0.3210    0.0000 C   0  0  0  0  0  0
   -2.2898    0.3479    0.0000 C   0  0  0  0  0  0
   -1.1148   -0.3860    0.0000 C   0  0  0  0  0  0
   -7.7958   -2.0010    0.0000 O   0  0  0  0  0  0
   -8.4887   -1.6011    0.0000 C   0  0  0  0  0  0
   -0.2148   -0.4170    0.0000 C   0  0  0  0  0  0
    0.1611   -1.1240    0.0000 C   0  0  0  0  0  0
    0.9601   -1.1520    0.0000 C   0  0  0  0  0  0
    1.3841   -0.4730    0.0000 N   0  0  0  0  0  0
    1.0081    0.2329    0.0000 C   0  0  0  0  0  0
    0.2091    0.2610    0.0000 C   0  0  0  0  0  0
   -1.9468   -2.7599    0.0000 Cl  0  0  0  0  0  0
    3.0631   -0.9540    0.0000 C   0  0  0  0  0  0
    3.0631   -1.7540    0.0000 C   0  0  0  0  0  0
    3.7561   -2.1540    0.0000 C   0  0  0  0  0  0
    4.4491   -1.7540    0.0000 C   0  0  0  0  0  0
    4.4481   -0.9540    0.0000 C   0  0  0  0  0  0
    3.7561   -0.5539    0.0000 C   0  0  0  0  0  0
    5.1411   -2.1540    0.0000 C   0  0  0  0  0  0
    5.8341   -1.7540    0.0000 C   0  0  0  0  0  0
    5.8341   -0.9540    0.0000 C   0  0  0  0  0  0
    5.1411   -0.5539    0.0000 C   0  0  0  0  0  0
    2.2831   -0.5039    0.0000 C   0  0  0  0  0  0
    6.6141   -2.2040    0.0000 O   0  0  0  0  0  0
    7.3068   -1.8037    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  2  0  0  0  0
 38 39  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  18  19
M  SBL   1  1   4
M  SMT   1 MeO
M  SBV   1   4    0.7789    0.4499
M  SAL   2  1  26
M  SMT   2 2HCl
M  SAL   3  2  38  39
M  SBL   3  1  41
M  SMT   3 OMe
M  SBV   3  41   -0.7799    0.4499
M  END
>  <NSC>
683792

>  <STRCTYPE>
K

>  <STRC>

$$$$$
684405
  Kekule  10110114002D

 25 27  0  0  0  0              7 V2000
   -1.3484   -0.5710    0.0000 C   0  0  0  0  0  0
   -1.3484   -1.3710    0.0000 C   0  0  0  0  0  0
   -2.0414   -1.7710    0.0000 C   0  0  0  0  0  0
   -2.7345   -1.3710    0.0000 C   0  0  0  0  0  0
   -2.7345   -0.5710    0.0000 C   0  0  0  0  0  0
   -2.0414   -0.1710    0.0000 C   0  0  0  0  0  0
   -0.5884   -1.6180    0.0000 C   0  0  0  0  0  0
   -0.5884   -0.3240    0.0000 C   0  0  0  0  0  0
   -0.3404    0.4369    0.0000 O   0  0  0  0  0  0
   -0.3404   -2.3789    0.0000 O   0  0  0  0  0  0
   -0.1174   -0.9710    0.0000 N   0  0  0  0  0  0
    0.5754   -0.5710    0.0000 C   0  0  0  0  0  0
    1.2674   -0.9710    0.0000 C   0  0  0  0  0  0
    1.9604   -0.5710    0.0000 C   0  0  0  0  0  0
    2.6534   -0.9710    0.0000 C   0  0  0  0  0  0
    2.6534   -1.7710    0.0000 O   0  0  0  0  0  0
    3.3464   -0.5710    0.0000 N   0  0  0  0  0  0
    4.0395   -0.9710    0.0000 C   0  0  0  0  0  0
    4.7314    0.2289    0.0000 C   0  0  0  0  0  0
    4.0395    0.6289    0.0000 C   0  0  0  0  0  0
    3.3464    0.2289    0.0000 C   0  0  0  0  0  0
    4.0395    1.4289    0.0000 F   0  0  0  0  0  0
    5.4244    0.6289    0.0000 O   0  0  0  0  0  0
    4.0395   -1.7710    0.0000 O   0  0  0  0  0  0
    4.7314   -0.5710    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  25
M  SBL   1  2  22  25
M  SMT   1 NH
M  SBV   1  22   -0.6919   -0.3999
M  SBV   1  25    0.0000    0.7999
M  END
>  <NSC>
684405

>  <STRCTYPE>
K

>  <STRC>

$$$$$
684480
  Kekule  10110114002D

 29 33  0  0  0  0             11 V2000
    0.3145    1.6429    0.0000 C   0  0  0  0  0  0
    0.1315    0.8539    0.0000 C   0  0  0  0  0  0
    0.6295    0.2239    0.0000 C   0  0  0  0  0  0
    1.4395    0.2239    0.0000 C   0  0  0  0  0  0
    1.9404    0.8539    0.0000 C   0  0  0  0  0  0
    1.7615    1.6389    0.0000 C   0  0  0  0  0  0
    0.2245   -0.4780    0.0000 N   0  0  0  0  0  0
    0.6295   -1.1790    0.0000 C   0  0  0  0  0  0
    1.4395   -1.1790    0.0000 C   0  0  0  0  0  0
    1.8445   -0.4780    0.0000 C   0  0  0  0  0  0
    1.0365    1.9879    0.0000 N   0  0  0  0  0  0
    2.4654    2.1999    0.0000 O   0  0  0  0  0  0
   -0.2784    2.1959    0.0000 C   0  0  0  0  0  0
   -1.0525    1.9589    0.0000 C   0  0  0  0  0  0
   -1.2355    1.1689    0.0000 C   0  0  0  0  0  0
   -0.6424    0.6169    0.0000 C   0  0  0  0  0  0
    0.1795   -1.9590    0.0000 C   0  0  0  0  0  0
   -0.6304   -1.9590    0.0000 C   0  0  0  0  0  0
   -1.0355   -2.6600    0.0000 C   0  0  0  0  0  0
   -0.6304   -3.3619    0.0000 C   0  0  0  0  0  0
    0.1795   -3.3619    0.0000 C   0  0  0  0  0  0
    0.5845   -2.6600    0.0000 C   0  0  0  0  0  0
    0.6295   -4.1410    0.0000 Cl  0  0  0  0  0  0
    2.7445   -0.4780    0.0000 C   0  0  0  0  0  0
    3.1495    0.2234    0.0000 C   0  0  0  0  0  0
    3.9595    0.2234    0.0000 C   0  0  0  0  0  0
    4.3645   -0.4780    0.0000 C   0  0  0  0  0  0
    3.9595   -1.1794    0.0000 C   0  0  0  0  0  0
    3.1495   -1.1794    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  11
M  SBL   1  2   2  11
M  SMT   1 NH
M  SBV   1   2   -0.7220   -0.3449
M  SBV   1  11    0.7249   -0.3489
M  SAL   2  6  24  25  26  27  28  29
M  SBL   2  1  17
M  SMT   2 Ph
M  SBV   2  17   -0.8999    0.0000
M  END
>  <NSC>
684480

>  <STRCTYPE>
K

>  <STRC>

$$$$$
684845
  Kekule  10110114002D

 24 24  0  0  0  0             24 V2000
   -0.3499    0.0049    0.0000 C   0  0  0  0  0  0
    1.2500    0.0049    0.0000 C   0  0  0  0  0  0
    1.6499   -0.6899    0.0000 C   0  0  0  0  0  0
    2.4500   -0.6899    0.0000 C   0  0  0  0  0  0
    2.8499    0.0000    0.0000 C   0  0  0  0  0  0
    2.4500    0.6999    0.0000 C   0  0  0  0  0  0
    1.6499    0.6999    0.0000 C   0  0  0  0  0  0
    3.6499    0.0000    0.0000 F   0  0  0  0  0  0
    0.4499    0.0049    0.0000 N   0  0  0  0  0  0
   -0.3499   -0.7949    0.0000 C   0  0  0  0  0  0
   -1.1599   -0.7949    0.0000 F   0  0  0  0  0  0
    0.4599   -0.7949    0.0000 F   0  0  0  0  0  0
   -0.3500   -1.6050    0.0000 F   0  0  0  0  0  0
   -0.3499    0.8050    0.0000 C   0  0  0  0  0  0
    0.3514    1.2099    0.0000 O   0  0  0  0  0  0
   -1.0514    1.2100    0.0000 O   0  0  0  0  0  0
   -1.7529    0.8050    0.0000 C   0  0  0  0  0  0
   -2.4544    1.2100    0.0000 C   0  0  0  0  0  0
   -1.1499    0.0049    0.0000 N   0  0  0  0  0  0
   -2.0499    0.0049    0.0000 C   0  0  0  0  0  0
   -2.4549    0.7064    0.0000 O   0  0  0  0  0  0
   -2.4550   -0.6964    0.0000 O   0  0  0  0  0  0
   -3.2650   -0.6964    0.0000 C   0  0  0  0  0  0
   -3.6700   -1.3979    0.0000 C   0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  5  20  21  22  23  24
M  SBL   1  1  20
M  SMT   1 EtO2C
M  SBV   1  20    0.8999    0.0000
M  SAL   2  4  10  11  12  13
M  SBL   2  1   2
M  SMT   2 CF3
M  SBV   2   2    0.0000    0.7999
M  SAL   3  5  14  15  16  17  18
M  SBL   3  1   3
M  SMT   3 CO2Et
M  SBV   3   3    0.0000   -0.7999
M  SAL   4  1  19
M  SBL   4  2   4  20
M  SMT   4 HN
M  SBV   4   4    0.7999    0.0000
M  SBV   4  20   -0.8999    0.0000
M  SAL   5  1   9
M  SBL   5  2   1   7
M  SMT   5 NH
M  SBV   5   1   -0.7999    0.0000
M  SBV   5   7    0.7999    0.0000
M  END
>  <NSC>
684845

>  <STRCTYPE>
K

>  <STRC>

$$$$$
685096
  Kekule  10110114002D

 35 36  0  0  0  0             19 V2000
   -4.8673   -2.4944    0.0000 C   0  0  0  0  0  0
   -3.8453   -2.4944    0.0000 C   0  0  0  0  0  0
   -3.5463   -1.8644    0.0000 C   0  0  0  0  0  0
   -4.3683   -1.4644    0.0000 O   0  0  0  0  0  0
   -5.1663   -1.8644    0.0000 C   0  0  0  0  0  0
   -5.1663   -1.1944    0.0000 C   0  0  0  0  0  0
   -3.5463   -0.2544    0.0000 N   0  0  0  0  0  0
   -2.7753    0.1905    0.0000 C   0  0  0  0  0  0
   -2.7753    1.0805    0.0000 C   0  0  0  0  0  0
   -3.5463    1.5255    0.0000 C   0  0  0  0  0  0
   -4.3173    1.0805    0.0000 N   0  0  0  0  0  0
   -4.3173    0.1905    0.0000 C   0  0  0  0  0  0
   -5.0963   -0.2594    0.0000 O   0  0  0  0  0  0
   -3.5463    2.4255    0.0000 N   0  0  0  0  0  0
   -2.7755    2.8704    0.0000 C   0  0  0  0  0  0
   -2.0048    2.4254    0.0000 C   0  0  0  0  0  0
   -1.2340    2.8704    0.0000 C   0  0  0  0  0  0
   -0.4633    2.4254    0.0000 C   0  0  0  0  0  0
    0.3074    2.8704    0.0000 C   0  0  0  0  0  0
    1.0782    2.4254    0.0000 C   0  0  0  0  0  0
    1.8489    2.8704    0.0000 C   0  0  0  0  0  0
    2.6197    2.4254    0.0000 C   0  0  0  0  0  0
    3.3905    2.8704    0.0000 C   0  0  0  0  0  0
    4.1612    2.4254    0.0000 C   0  0  0  0  0  0
    4.9320    2.8704    0.0000 C   0  0  0  0  0  0
    5.7027    2.4254    0.0000 C   0  0  0  0  0  0
    6.4735    2.8704    0.0000 C   0  0  0  0  0  0
    7.2443    2.4254    0.0000 C   0  0  0  0  0  0
    8.0150    2.8704    0.0000 C   0  0  0  0  0  0
    8.7858    2.4254    0.0000 C   0  0  0  0  0  0
    9.5566    2.8704    0.0000 C   0  0  0  0  0  0
   10.3273    2.4254    0.0000 C   0  0  0  0  0  0
   -6.2033   -0.7444    0.0000 O   0  0  0  0  0  0
   -5.1273   -3.0855    0.0000 O   0  0  0  0  0  0
   -4.1223   -1.8824    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  33
M  SBL   1  1  10
M  SMT   1 HO
M  SBV   1  10    1.0370   -0.4499
M  SAL   2  1  34
M  SBL   2  1   3
M  SMT   2 HO
M  SBV   2   3    0.2599    0.5910
M  SAL   3  1  35
M  SBL   3  1   5
M  SMT   3 HO
M  SBV   3   5    0.2770   -0.6120
M  SAL   4 15  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28
M  SAL   4  4  29  30  31  32
M  SBL   4  1  16
M  SMT   4 NHC18H37
M  SBV   4  16    0.0000   -0.8999
M  END
>  <NSC>
685096

>  <STRCTYPE>
K

>  <STRC>

$$$$$
686288
  Kekule  10110114002D

 23 25  0  0  0  0             14 V2000
   -1.6725    0.1710    0.0000 C   0  0  0  0  0  0
   -1.6725   -0.6299    0.0000 C   0  0  0  0  0  0
   -0.9785   -1.0310    0.0000 C   0  0  0  0  0  0
   -0.2854   -0.6299    0.0000 C   0  0  0  0  0  0
   -0.2854    0.1710    0.0000 C   0  0  0  0  0  0
    0.4085   -1.0299    0.0000 O   0  0  0  0  0  0
    1.1024   -0.6299    0.0000 C   0  0  0  0  0  0
    1.1024    0.1710    0.0000 C   0  0  0  0  0  0
    0.4085    0.5720    0.0000 C   0  0  0  0  0  0
    1.7954   -1.0299    0.0000 C   0  0  0  0  0  0
    1.7954   -1.8309    0.0000 C   0  0  0  0  0  0
    2.4895   -2.2319    0.0000 C   0  0  0  0  0  0
    3.1835   -1.8309    0.0000 C   0  0  0  0  0  0
    3.1835   -1.0299    0.0000 C   0  0  0  0  0  0
    2.4895   -0.6299    0.0000 C   0  0  0  0  0  0
    3.9624   -2.2809    0.0000 N   0  0  0  0  0  0
    0.4085    1.4719    0.0000 O   0  0  0  0  0  0
   -0.9785    0.5710    0.0000 C   0  0  0  0  0  0
   -0.9785    1.4710    0.0000 N   0  0  0  0  0  0
    3.9624   -0.5799    0.0000 F   0  0  0  0  0  0
   -0.9785   -1.9309    0.0000 F   0  0  0  0  0  0
   -2.4514    0.6210    0.0000 F   0  0  0  0  0  0
   -2.4524   -1.0799    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  16
M  SBL   1  1  22
M  SMT   1 NH2
M  SBV   1  22   -0.7789    0.4499
M  SAL   2  1  19
M  SBL   2  1  25
M  SMT   2 NH2
M  SBV   2  25    0.0000   -0.8999
M  SAL   3  1  23
M  SBL   3  1   5
M  SMT   3 Me
M  SBV   3   5    0.7799    0.4499
M  END
>  <NSC>
686288

>  <STRCTYPE>
K

>  <STRC>

$$$$$
686349
  Kekule  10110114002D

 30 32  0  0  0  0             18 V2000
    1.9992   -0.6800    0.0000 C   0  0  0  0  0  0
    1.9992   -1.5840    0.0000 C   0  0  0  0  0  0
    0.4322   -0.6800    0.0000 C   0  0  0  0  0  0
    0.4322   -1.5840    0.0000 C   0  0  0  0  0  0
    1.2162   -2.0360    0.0000 S   0  0  0  0  0  0
   -0.4257   -0.4010    0.0000 S   0  0  0  0  0  0
   -0.9587   -1.1320    0.0000 S   0  0  0  0  0  0
   -0.4257   -1.8640    0.0000 C   0  0  0  0  0  0
    2.7822   -0.2280    0.0000 C   0  0  0  0  0  0
    3.5616   -0.6780    0.0000 O   0  0  0  0  0  0
    2.7823    0.6719    0.0000 O   0  0  0  0  0  0
    3.5617    1.1219    0.0000 C   0  0  0  0  0  0
    2.7822   -2.0360    0.0000 C   0  0  0  0  0  0
    3.5616   -1.5859    0.0000 O   0  0  0  0  0  0
    2.7822   -2.9360    0.0000 O   0  0  0  0  0  0
    3.5617   -3.3859    0.0000 C   0  0  0  0  0  0
    1.2162   -0.2280    0.0000 C   0  0  0  0  0  0
    0.4842    0.3029    0.0000 S   0  0  0  0  0  0
    0.7642    1.1629    0.0000 C   0  0  0  0  0  0
    1.6682    1.1629    0.0000 C   0  0  0  0  0  0
    1.9472    0.3029    0.0000 S   0  0  0  0  0  0
   -0.7067   -2.7230    0.0000 O   0  0  0  0  0  0
    2.1992    1.8939    0.0000 C   0  0  0  0  0  0
    3.0943    1.7999    0.0000 O   0  0  0  0  0  0
    1.8331    2.7161    0.0000 O   0  0  0  0  0  0
    0.9380    2.8101    0.0000 C   0  0  0  0  0  0
    0.2322    1.8939    0.0000 C   0  0  0  0  0  0
   -0.6627    1.7991    0.0000 O   0  0  0  0  0  0
    0.5976    2.7164    0.0000 O   0  0  0  0  0  0
    1.4926    2.8112    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  13  14  15  16
M  SBL   1  1   5
M  SMT   1 CO2Me
M  SBV   1   5   -0.7829    0.4520
M  SAL   2  4   9  10  11  12
M  SBL   2  1   2
M  SMT   2 CO2Me
M  SBV   2   2   -0.7829   -0.4520
M  SAL   3  4  23  24  25  26
M  SBL   3  1  26
M  SMT   3 CO2Me
M  SBV   3  26   -0.5310   -0.7310
M  SAL   4  4  27  28  29  30
M  SBL   4  1  24
M  SMT   4 MeO2C
M  SBV   4  24    0.5320   -0.7310
M  END
>  <NSC>
686349

>  <STRCTYPE>
K

>  <STRC>

$$$$$
687330
  Kekule  10110114002D

 34 37  0  0  0  0             26 V2000
    0.5910   -1.6050    0.0000 C   0  0  0  0  0  0
    1.3670   -1.6050    0.0000 C   0  0  0  0  0  0
    1.6499   -1.1160    0.0000 C   0  0  0  0  0  0
    1.0070   -0.7490    0.0000 O   0  0  0  0  0  0
    0.3270   -1.1410    0.0000 C   0  0  0  0  0  0
    0.5910   -2.2530    0.0000 O   0  0  0  0  0  0
    1.3670   -2.2130    0.0000 N   0  0  0  0  0  0
    0.3270   -0.2690    0.0000 C   0  0  0  0  0  0
   -0.2810   -0.2690    0.0000 O   0  0  0  0  0  0
   -1.0969   -0.2690    0.0000 Si  0  0  0  0  0  0
   -1.0969   -2.2530    0.0000 Si  0  0  0  0  0  0
   -1.0969   -1.3010    0.0000 O   0  0  0  0  0  0
   -1.1050   -3.1530    0.0000 C   0  0  0  0  0  0
   -1.7839   -3.5369    0.0000 C   0  0  0  0  0  0
   -0.4329   -3.5489    0.0000 C   0  0  0  0  0  0
   -2.2409   -0.2690    0.0000 C   0  0  0  0  0  0
   -2.6309    0.4064    0.0000 C   0  0  0  0  0  0
   -2.6310   -0.9445    0.0000 C   0  0  0  0  0  0
   -2.1689   -2.2530    0.0000 C   0  0  0  0  0  0
   -2.5589   -1.5775    0.0000 C   0  0  0  0  0  0
   -2.5590   -2.9285    0.0000 C   0  0  0  0  0  0
    2.3949    1.3359    0.0000 C   0  0  0  0  0  0
    2.3999    0.5539    0.0000 C   0  0  0  0  0  0
    3.0699    0.1639    0.0000 N   0  0  0  0  0  0
    3.7500    0.5539    0.0000 C   0  0  0  0  0  0
    3.7500    1.3339    0.0000 N   0  0  0  0  0  0
    3.0699    1.7239    0.0000 C   0  0  0  0  0  0
    1.6499    1.5739    0.0000 N   0  0  0  0  0  0
    1.1899    0.9439    0.0000 C   0  0  0  0  0  0
    1.6499    0.3039    0.0000 N   0  0  0  0  0  0
    3.0699    2.6239    0.0000 N   0  0  0  0  0  0
   -1.1060    0.6809    0.0000 C   0  0  0  0  0  0
   -1.7851    1.0645    0.0000 C   0  0  0  0  0  0
   -0.4342    1.0773    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1   7
M  SBL   1  1   5
M  SMT   1 NH2
M  SBV   1   5    0.0000    0.6079
M  SAL   2  3  32  33  34
M  SBL   2  1  15
M  SMT   2 iPr
M  SBV   2  15    0.0090   -0.9499
M  SAL   3  3  16  17  18
M  SBL   3  1  14
M  SMT   3 iPr
M  SBV   3  14    1.1440    0.0000
M  SAL   4  3  19  20  21
M  SBL   4  1  18
M  SMT   4 iPr
M  SBV   4  18    1.0720    0.0000
M  SAL   5  3  13  14  15
M  SBL   5  1  17
M  SMT   5 iPr
M  SBV   5  17    0.0080    0.8999
M  SAL   6  1  31
M  SBL   6  1  33
M  SMT   6 NH2
M  SBV   6  33    0.0000   -0.8999
M  END
>  <NSC>
687330

>  <STRCTYPE>
K

>  <STRC>

$$$$$
687667
  Kekule  10110114002D

 21 23  0  0  0  0              6 V2000
   -2.4492    0.5510    0.0000 C   0  0  0  0  0  0
   -2.4492   -0.3489    0.0000 C   0  0  0  0  0  0
   -1.6702   -0.7989    0.0000 C   0  0  0  0  0  0
   -0.8952   -0.3529    0.0000 C   0  0  0  0  0  0
   -0.8902    0.5510    0.0000 C   0  0  0  0  0  0
   -1.6702    1.0010    0.0000 C   0  0  0  0  0  0
   -0.1902   -0.9210    0.0000 C   0  0  0  0  0  0
    0.6927   -0.7249    0.0000 C   0  0  0  0  0  0
    1.0897    0.0889    0.0000 C   0  0  0  0  0  0
    0.7007    0.9060    0.0000 C   0  0  0  0  0  0
   -0.1802    1.1110    0.0000 C   0  0  0  0  0  0
   -0.3952   -1.7980    0.0000 O   0  0  0  0  0  0
    1.2507   -1.4309    0.0000 C   0  0  0  0  0  0
    2.1407   -1.3020    0.0000 C   0  0  0  0  0  0
    2.6947   -2.0109    0.0000 C   0  0  0  0  0  0
    3.5857   -1.8860    0.0000 C   0  0  0  0  0  0
    3.9227   -1.0520    0.0000 C   0  0  0  0  0  0
    3.3687   -0.3420    0.0000 C   0  0  0  0  0  0
    2.4777   -0.4679    0.0000 C   0  0  0  0  0  0
    4.8147   -0.9260    0.0000 O   0  0  0  0  0  0
    5.3692   -1.6348    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  20  21
M  SBL   1  1  21
M  SMT   1 OMe
M  SBV   1  21   -0.8919   -0.1260
M  END
>  <NSC>
687667

>  <STRCTYPE>
K

>  <STRC>

$$$$$
687849
  Kekule  10110114002D

 27 29  0  0  0  0              6 V2000
    0.2420    0.0499    0.0000 C   0  0  0  0  0  0
    0.2420   -0.8499    0.0000 C   0  0  0  0  0  0
    1.0210   -1.2999    0.0000 N   0  0  0  0  0  0
    1.8010   -0.8499    0.0000 C   0  0  0  0  0  0
    1.8010    0.0499    0.0000 C   0  0  0  0  0  0
    1.0210    0.5000    0.0000 C   0  0  0  0  0  0
    1.0210    1.3999    0.0000 O   0  0  0  0  0  0
    1.0210   -2.2000    0.0000 C   0  0  0  0  0  0
    0.2420   -2.6499    0.0000 O   0  0  0  0  0  0
    1.8010   -2.6499    0.0000 C   0  0  0  0  0  0
    2.5799    0.5000    0.0000 C   0  0  0  0  0  0
   -0.5369    0.5000    0.0000 C   0  0  0  0  0  0
   -1.3169    0.0499    0.0000 C   0  0  0  0  0  0
   -2.0959    0.5000    0.0000 C   0  0  0  0  0  0
   -2.8759    0.0499    0.0000 C   0  0  0  0  0  0
   -2.8759   -0.8499    0.0000 C   0  0  0  0  0  0
   -2.0959   -1.2999    0.0000 C   0  0  0  0  0  0
   -1.3169   -0.8499    0.0000 C   0  0  0  0  0  0
    3.3600    0.0499    0.0000 C   0  0  0  0  0  0
    3.3600   -0.8499    0.0000 C   0  0  0  0  0  0
    4.1390   -1.2999    0.0000 C   0  0  0  0  0  0
    4.9179   -0.8499    0.0000 C   0  0  0  0  0  0
    4.9179    0.0499    0.0000 C   0  0  0  0  0  0
    4.1390    0.5000    0.0000 C   0  0  0  0  0  0
   -3.6549   -1.2999    0.0000 Cl  0  0  0  0  0  0
    5.6979   -1.2999    0.0000 Cl  0  0  0  0  0  0
    2.5799   -2.2000    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 27  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  1  27
M  SBL   1  1  13
M  SMT   1 CH2
M  SBV   1  13   -0.7789   -0.4499
M  END
>  <NSC>
687849

>  <STRCTYPE>
K

>  <STRC>

$$$$$
687852
  Kekule  10110114002D

 31 33  0  0  0  0             14 V2000
   -0.1476    0.0499    0.0000 C   0  0  0  0  0  0
   -0.1476   -0.8499    0.0000 C   0  0  0  0  0  0
    0.6313   -1.2999    0.0000 N   0  0  0  0  0  0
    1.4113   -0.8499    0.0000 C   0  0  0  0  0  0
    1.4113    0.0499    0.0000 C   0  0  0  0  0  0
    0.6313    0.5000    0.0000 C   0  0  0  0  0  0
    0.6313    1.3999    0.0000 O   0  0  0  0  0  0
    0.6313   -2.2000    0.0000 C   0  0  0  0  0  0
   -0.1476   -2.6499    0.0000 O   0  0  0  0  0  0
    1.4113   -2.6499    0.0000 C   0  0  0  0  0  0
    2.1903    0.5000    0.0000 C   0  0  0  0  0  0
   -0.9266    0.5000    0.0000 C   0  0  0  0  0  0
   -1.7066    0.0499    0.0000 C   0  0  0  0  0  0
   -2.4856    0.5000    0.0000 C   0  0  0  0  0  0
   -3.2656    0.0499    0.0000 C   0  0  0  0  0  0
   -3.2656   -0.8499    0.0000 C   0  0  0  0  0  0
   -2.4856   -1.2999    0.0000 C   0  0  0  0  0  0
   -1.7066   -0.8499    0.0000 C   0  0  0  0  0  0
    2.9703    0.0499    0.0000 C   0  0  0  0  0  0
    2.9703   -0.8499    0.0000 C   0  0  0  0  0  0
    3.7493   -1.2999    0.0000 C   0  0  0  0  0  0
    4.5283   -0.8499    0.0000 C   0  0  0  0  0  0
    4.5283    0.0499    0.0000 C   0  0  0  0  0  0
    3.7493    0.5000    0.0000 C   0  0  0  0  0  0
    2.1903   -2.2000    0.0000 C   0  0  0  0  0  0
    5.3083   -1.2999    0.0000 N   0  0  0  0  0  0
    6.0876   -0.8497    0.0000 O   0  0  0  0  0  0
    5.3086   -2.2000    0.0000 O   0  0  0  0  0  0
   -4.0446   -1.2999    0.0000 N   0  0  0  0  0  0
   -4.8241   -0.8501    0.0000 O   0  0  0  0  0  0
   -4.0444   -2.2000    0.0000 O   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 25  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  25
M  SBL   1  1  13
M  SMT   1 CH2
M  SBV   1  13   -0.7789   -0.4499
M  SAL   2  3  29  30  31
M  SBL   2  1  21
M  SMT   2 O2N
M  SBV   2  21    0.7789    0.4499
M  SAL   3  3  26  27  28
M  SBL   3  1  28
M  SMT   3 NO2
M  SBV   3  28   -0.7799    0.4499
M  END
>  <NSC>
687852

>  <STRCTYPE>
K

>  <STRC>

$$$$$
688363
  Kekule  10110114002D

 52 54  0  0  0  0             42 V2000
   -2.2960    2.6774    0.0000 C   0  0  0  0  0  0
   -1.7960    1.8154    0.0000 N   0  0  0  0  0  0
   -2.2960    0.9524    0.0000 C   0  0  0  0  0  0
   -0.7960    1.8154    0.0000 C   0  0  0  0  0  0
   -0.2960    2.6774    0.0000 O   0  0  0  0  0  0
   -2.2960   -0.7845    0.0000 C   0  0  0  0  0  0
   -1.7960   -1.6474    0.0000 N   0  0  0  0  0  0
   -0.7960   -1.6474    0.0000 C   0  0  0  0  0  0
   -0.2960   -0.7845    0.0000 O   0  0  0  0  0  0
   -2.2960   -2.5095    0.0000 C   0  0  0  0  0  0
   -1.7977   -3.3765    0.0000 C   0  0  0  0  0  0
   -2.2995   -4.2415    0.0000 C   0  0  0  0  0  0
   -3.2995   -4.2395    0.0000 C   0  0  0  0  0  0
   -3.7977   -3.3725    0.0000 C   0  0  0  0  0  0
   -3.2959   -2.5074    0.0000 C   0  0  0  0  0  0
   -1.7970    3.5444    0.0000 C   0  0  0  0  0  0
   -2.2970    4.4104    0.0000 C   0  0  0  0  0  0
   -3.2970    4.4104    0.0000 N   0  0  0  0  0  0
    0.5699    2.4524    0.0000 C   0  0  0  0  0  0
    0.5699    1.4524    0.0000 C   0  0  0  0  0  0
    1.4369    0.9524    0.0000 C   0  0  0  0  0  0
    2.3019    1.4524    0.0000 C   0  0  0  0  0  0
    2.3019    2.4524    0.0000 C   0  0  0  0  0  0
    1.4369    2.9524    0.0000 C   0  0  0  0  0  0
    0.5699   -1.9974    0.0000 C   0  0  0  0  0  0
    1.4369   -2.4974    0.0000 C   0  0  0  0  0  0
    0.5699   -0.9975    0.0000 C   0  0  0  0  0  0
    1.4369   -3.4974    0.0000 O   0  0  0  0  0  0
    3.1679   -2.4974    0.0000 C   0  0  0  0  0  0
    4.0339   -1.9974    0.0000 C   0  0  0  0  0  0
    4.0339   -0.9975    0.0000 O   0  0  0  0  0  0
    3.1679   -3.4974    0.0000 C   0  0  0  0  0  0
    4.1739   -3.9975    0.0000 C   0  0  0  0  0  0
    5.0069   -3.4435    0.0000 C   0  0  0  0  0  0
    4.2359   -4.9954    0.0000 C   0  0  0  0  0  0
    4.8999   -2.4974    0.0000 N   0  0  0  0  0  0
    5.7660   -1.9975    0.0000 C   0  0  0  0  0  0
    3.1679    0.9524    0.0000 C   0  0  0  0  0  0
    3.1679   -0.0474    0.0000 O   0  0  0  0  0  0
    4.0339    1.4524    0.0000 N   0  0  0  0  0  0
    4.9000    0.9525    0.0000 C   0  0  0  0  0  0
   -0.2960    0.9524    0.0000 N   0  0  0  0  0  0
   -0.2960   -2.5095    0.0000 N   0  0  0  0  0  0
    3.2419    2.9524    0.0000 O   0  0  0  0  0  0
    4.0901    2.4227    0.0000 C   0  0  0  0  0  0
    1.2629   -0.5974    0.0000 C   0  0  0  0  0  0
    1.2631    0.4024    0.0000 C   0  0  0  0  0  0
    2.1291    0.9023    0.0000 C   0  0  0  0  0  0
    2.9951    0.4023    0.0000 C   0  0  0  0  0  0
    2.9950   -0.5976    0.0000 C   0  0  0  0  0  0
    2.1289   -1.0975    0.0000 C   0  0  0  0  0  0
    2.3019   -1.9974    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 42  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  6  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  6  10  11  12  13  14  15
M  SBL   1  1  10
M  SMT   1 Ph
M  SBV   1  10    0.5000    0.8620
M  SAL   2  2  17  18
M  SBL   2  1  19
M  SMT   2 NC
M  SBV   2  19    0.5000   -0.8660
M  SAL   3  1  43
M  SBL   3  2  12  31
M  SMT   3 NH
M  SBV   3  12   -0.5000    0.8620
M  SBV   3  31    0.8660    0.5120
M  SAL   4  1  52
M  SBL   4  2  34  38
M  SMT   4 NH
M  SBV   4  34   -0.8650   -0.5000
M  SBV   4  38    0.8660   -0.5000
M  SAL   5  2  36  37
M  SBL   5  1  40
M  SMT   5 NHMe
M  SBV   5  40   -0.8659    0.5000
M  SAL   6  1  42
M  SBL   6  2   7  24
M  SMT   6 NH
M  SBV   6   7   -0.5000    0.8629
M  SBV   6  24    0.8660    0.4999
M  SAL   7  2  44  45
M  SBL   7  1  29
M  SMT   7 OMe
M  SBV   7  29   -0.9400   -0.5000
M  SAL   8  2  40  41
M  SBL   8  1  46
M  SMT   8 NHMe
M  SBV   8  46   -0.8659   -0.4999
M  SAL   9  6  46  47  48  49  50  51
M  SBL   9  1  35
M  SMT   9 Ph
M  SBV   9  35   -0.6929   -0.3999
M  END
>  <NSC>
688363

>  <STRCTYPE>
K

>  <STRC>

$$$$$
688795
  Kekule  10110114002D

 16 17  0  0  0  0             14 V2000
    0.5664   -0.7950    0.0000 C   0  0  0  0  0  0
    0.5664   -1.6950    0.0000 C   0  0  0  0  0  0
    1.3454   -2.1450    0.0000 C   0  0  0  0  0  0
    2.1254   -1.6950    0.0000 C   0  0  0  0  0  0
    2.1254   -0.7950    0.0000 C   0  0  0  0  0  0
    1.3454   -0.3450    0.0000 C   0  0  0  0  0  0
    2.9044   -2.1450    0.0000 C   0  0  0  0  0  0
    3.6844   -1.6950    0.0000 C   0  0  0  0  0  0
    3.6844   -0.7950    0.0000 C   0  0  0  0  0  0
    2.9044   -0.3450    0.0000 O   0  0  0  0  0  0
    4.4635   -0.3450    0.0000 O   0  0  0  0  0  0
    2.9044   -3.0450    0.0000 C   0  0  0  0  0  0
   -0.2124   -0.3450    0.0000 O   0  0  0  0  0  0
   -0.9920   -0.7948    0.0000 C   0  0  0  0  0  0
    1.3454   -3.0450    0.0000 O   0  0  0  0  0  0
    2.1249   -3.4949    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  12
M  SBL   1  1  12
M  SMT   1 CH3
M  SBV   1  12    0.0000    0.8999
M  SAL   2  2  13  14
M  SBL   2  1   3
M  SMT   2 H3CO
M  SBV   2   3    0.7789   -0.4499
M  SAL   3  2  15  16
M  SBL   3  1   6
M  SMT   3 OCH3
M  SBV   3   6    0.0000    0.8999
M  END
>  <NSC>
688795

>  <STRCTYPE>
K

>  <STRC>

$$$$$
689132
  Kekule  10110114002D

 38 44  0  0  0  0             15 V2000
   -1.9179   -0.9455    0.0000 C   0  0  0  0  0  0
   -1.6399   -0.0895    0.0000 C   0  0  0  0  0  0
   -0.7399   -0.0895    0.0000 C   0  0  0  0  0  0
   -0.4619   -0.9455    0.0000 C   0  0  0  0  0  0
   -2.2419    0.5794    0.0000 C   0  0  0  0  0  0
   -3.1229    0.3924    0.0000 C   0  0  0  0  0  0
   -3.4009   -0.4635    0.0000 C   0  0  0  0  0  0
   -2.7979   -1.1325    0.0000 C   0  0  0  0  0  0
    0.4180   -1.1325    0.0000 C   0  0  0  0  0  0
    1.0210   -0.4635    0.0000 C   0  0  0  0  0  0
    0.7430    0.3924    0.0000 C   0  0  0  0  0  0
   -0.1379    0.5794    0.0000 C   0  0  0  0  0  0
    1.3450    1.0614    0.0000 C   0  0  0  0  0  0
    1.0670    1.9164    0.0000 C   0  0  0  0  0  0
    0.1860    2.1044    0.0000 C   0  0  0  0  0  0
   -0.4159    1.4354    0.0000 C   0  0  0  0  0  0
    1.6690    2.5854    0.0000 C   0  0  0  0  0  0
    2.5490    2.3984    0.0000 C   0  0  0  0  0  0
    3.1510    3.0674    0.0000 C   0  0  0  0  0  0
    2.8730    3.9234    0.0000 C   0  0  0  0  0  0
    1.9930    4.1104    0.0000 C   0  0  0  0  0  0
    1.3910    3.4414    0.0000 C   0  0  0  0  0  0
    0.8680   -1.9125    0.0000 C   0  0  0  0  0  0
    1.7490   -1.7245    0.0000 N   0  0  0  0  0  0
    1.8430   -0.8295    0.0000 C   0  0  0  0  0  0
    2.4180   -2.3275    0.0000 C   0  0  0  0  0  0
    2.2300   -3.2075    0.0000 C   0  0  0  0  0  0
    2.8990   -3.8094    0.0000 C   0  0  0  0  0  0
    3.7550   -3.5315    0.0000 C   0  0  0  0  0  0
    3.9420   -2.6515    0.0000 C   0  0  0  0  0  0
    3.2740   -2.0494    0.0000 C   0  0  0  0  0  0
    0.5020   -2.7345    0.0000 O   0  0  0  0  0  0
    2.6220   -0.3795    0.0000 O   0  0  0  0  0  0
   -1.1899   -1.4745    0.0000 N   0  0  0  0  0  0
    4.4240   -4.1335    0.0000 O   0  0  0  0  0  0
    5.2799   -3.8551    0.0000 C   0  0  0  0  0  0
   -3.7249    1.0614    0.0000 O   0  0  0  0  0  0
   -4.6053    0.8746    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  34
M  SBL   1  2   3   9
M  SMT   1 NH
M  SBV   1   3   -0.7279    0.5289
M  SBV   1   9    0.7279    0.5289
M  SAL   2  2  35  36
M  SBL   2  1  41
M  SMT   2 OMe
M  SBV   2  41   -0.6690    0.6020
M  SAL   3  2  37  38
M  SBL   3  1  12
M  SMT   3 MeO
M  SBV   3  12    0.6020   -0.6690
M  END
>  <NSC>
689132

>  <STRCTYPE>
K

>  <STRC>

$$$$$
689138
  Kekule  10110114002D

 41 47  0  0  0  0             19 V2000
   -1.5779   -0.2855    0.0000 C   0  0  0  0  0  0
   -1.2999    0.5704    0.0000 C   0  0  0  0  0  0
   -0.3999    0.5704    0.0000 C   0  0  0  0  0  0
   -0.1219   -0.2855    0.0000 C   0  0  0  0  0  0
   -1.9019    1.2395    0.0000 C   0  0  0  0  0  0
   -2.7829    1.0525    0.0000 C   0  0  0  0  0  0
   -3.0609    0.1964    0.0000 C   0  0  0  0  0  0
   -2.4579   -0.4725    0.0000 C   0  0  0  0  0  0
    0.7580   -0.4725    0.0000 C   0  0  0  0  0  0
    1.3610    0.1964    0.0000 C   0  0  0  0  0  0
    1.0830    1.0525    0.0000 C   0  0  0  0  0  0
    0.2020    1.2395    0.0000 C   0  0  0  0  0  0
    1.6850    1.7214    0.0000 C   0  0  0  0  0  0
    1.4070    2.5764    0.0000 C   0  0  0  0  0  0
    0.5260    2.7644    0.0000 C   0  0  0  0  0  0
   -0.0759    2.0954    0.0000 C   0  0  0  0  0  0
    1.2080   -1.2525    0.0000 C   0  0  0  0  0  0
    2.0890   -1.0644    0.0000 N   0  0  0  0  0  0
    2.1830   -0.1694    0.0000 C   0  0  0  0  0  0
    2.7580   -1.6675    0.0000 C   0  0  0  0  0  0
    2.5700   -2.5475    0.0000 C   0  0  0  0  0  0
    3.2390   -3.1494    0.0000 C   0  0  0  0  0  0
    4.0950   -2.8714    0.0000 C   0  0  0  0  0  0
    4.2820   -1.9914    0.0000 C   0  0  0  0  0  0
    3.6140   -1.3894    0.0000 C   0  0  0  0  0  0
    0.8420   -2.0744    0.0000 O   0  0  0  0  0  0
    2.9620    0.2804    0.0000 O   0  0  0  0  0  0
   -0.8499   -0.8144    0.0000 N   0  0  0  0  0  0
    4.7640   -3.4735    0.0000 O   0  0  0  0  0  0
    5.6199   -3.1951    0.0000 C   0  0  0  0  0  0
    2.0380    3.2454    0.0000 C   0  0  0  0  0  0
    2.9138    3.0380    0.0000 C   0  0  0  0  0  0
    1.7798    4.1076    0.0000 C   0  0  0  0  0  0
   -3.3849    1.7214    0.0000 O   0  0  0  0  0  0
   -4.2653    1.5346    0.0000 C   0  0  0  0  0  0
   -4.8673    2.2036    0.0000 C   0  0  0  0  0  0
   -5.7477    2.0168    0.0000 C   0  0  0  0  0  0
   -6.3497    2.6858    0.0000 C   0  0  0  0  0  0
   -6.0713    3.5416    0.0000 C   0  0  0  0  0  0
   -5.1909    3.7285    0.0000 C   0  0  0  0  0  0
   -4.5889    3.0595    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  28
M  SBL   1  2   3   9
M  SMT   1 NH
M  SBV   1   3   -0.7279    0.5289
M  SBV   1   9    0.7279    0.5289
M  SAL   2  3  31  32  33
M  SBL   2  1  23
M  SMT   2 iPr
M  SBV   2  23   -0.6309   -0.6689
M  SAL   3  2  29  30
M  SBL   3  1  35
M  SMT   3 OMe
M  SBV   3  35   -0.6690    0.6020
M  SAL   4  8  34  35  36  37  38  39  40  41
M  SBL   4  1  12
M  SMT   4 PhCH2O
M  SBV   4  12    0.6020   -0.6689
M  END
>  <NSC>
689138

>  <STRCTYPE>
K

>  <STRC>

$$$$$
689228
  Kekule  10110114002D

 29 29  0  0  0  0             10 V2000
   -0.5743   -0.6729    0.0000 C   0  0  0  0  0  0
   -0.5743    0.1270    0.0000 C   0  0  0  0  0  0
    0.1176   -1.0729    0.0000 C   0  0  0  0  0  0
    0.8106   -0.6729    0.0000 C   0  0  0  0  0  0
    1.5036   -1.0729    0.0000 C   0  0  0  0  0  0
    2.1966   -0.6729    0.0000 C   0  0  0  0  0  0
    2.8896   -1.0729    0.0000 C   0  0  0  0  0  0
    3.5826   -0.6729    0.0000 C   0  0  0  0  0  0
    4.2746   -1.0729    0.0000 C   0  0  0  0  0  0
    4.9676   -0.6729    0.0000 C   0  0  0  0  0  0
   -1.3353    0.3739    0.0000 C   0  0  0  0  0  0
   -1.8053   -0.2729    0.0000 C   0  0  0  0  0  0
   -1.3353   -0.9199    0.0000 C   0  0  0  0  0  0
   -1.5823    1.1349    0.0000 O   0  0  0  0  0  0
   -1.5823   -1.7509    0.0000 O   0  0  0  0  0  0
   -2.4953   -1.7570    0.0000 Si  0  0  0  0  0  0
   -2.4953   -2.5570    0.0000 C   0  0  0  0  0  0
   -2.4953   -0.9569    0.0000 C   0  0  0  0  0  0
   -3.3993   -1.7570    0.0000 C   0  0  0  0  0  0
   -3.3993   -0.9570    0.0000 C   0  0  0  0  0  0
   -4.1993   -1.7569    0.0000 C   0  0  0  0  0  0
   -3.3993   -2.5570    0.0000 C   0  0  0  0  0  0
    1.5036   -1.8729    0.0000 O   0  0  0  0  0  0
    2.1966   -2.2729    0.0000 C   0  0  0  0  0  0
    2.8896   -1.8729    0.0000 O   0  0  0  0  0  0
    3.5816   -2.2729    0.0000 C   0  0  0  0  0  0
    4.2746   -1.8729    0.0000 C   0  0  0  0  0  0
    4.9676   -2.2729    0.0000 O   0  0  0  0  0  0
    5.6603   -1.8729    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  4  19  20  21  22
M  SBL   1  1  20
M  SMT   1 tBu
M  SBV   1  20    0.9039    0.0000
M  SAL   2  2  28  29
M  SBL   2  1  28
M  SMT   2 OMe
M  SBV   2  28   -0.6930    0.3999
M  END
>  <NSC>
689228

>  <STRCTYPE>
K

>  <STRC>

$$$$$
689857
  Kekule  10110114002D

 30 34  0  0  0  0             20 V2000
   -4.9625   -1.1389    0.0000 C   0  0  0  0  0  0
   -4.9614   -1.9409    0.0000 C   0  0  0  0  0  0
   -4.2614   -2.3510    0.0000 C   0  0  0  0  0  0
   -3.5614   -1.9409    0.0000 C   0  0  0  0  0  0
   -3.5614   -1.1410    0.0000 C   0  0  0  0  0  0
   -4.2614   -0.7310    0.0000 C   0  0  0  0  0  0
   -2.7914   -0.7010    0.0000 C   0  0  0  0  0  0
   -4.2614    0.1689    0.0000 O   0  0  0  0  0  0
   -4.2614   -3.2409    0.0000 O   0  0  0  0  0  0
   -2.0114   -1.1510    0.0000 N   0  0  0  0  0  0
   -1.0314   -1.1510    0.0000 C   0  0  0  0  0  0
   -0.6304   -1.8489    0.0000 C   0  0  0  0  0  0
    0.1795   -1.8489    0.0000 C   0  0  0  0  0  0
    0.5795   -1.1489    0.0000 C   0  0  0  0  0  0
    0.1795   -0.4489    0.0000 C   0  0  0  0  0  0
   -0.6304   -0.4489    0.0000 C   0  0  0  0  0  0
    1.4895   -1.1489    0.0000 C   0  0  0  0  0  0
    1.4895   -0.2689    0.0000 O   0  0  0  0  0  0
    2.4895   -1.1489    0.0000 O   0  0  0  0  0  0
    3.3295   -1.1489    0.0000 C   0  0  0  0  0  0
    4.6595   -1.1489    0.0000 C   0  0  0  0  0  0
    4.6595   -0.3389    0.0000 C   0  0  0  0  0  0
    5.3605    0.0660    0.0000 C   0  0  0  0  0  0
    6.0625   -0.3389    0.0000 C   0  0  0  0  0  0
    6.0625   -1.1489    0.0000 C   0  0  0  0  0  0
    5.6574   -1.8510    0.0000 C   0  0  0  0  0  0
    4.2545   -1.8510    0.0000 C   0  0  0  0  0  0
    5.0364   -1.6410    0.0000 C   0  0  0  0  0  0
    5.4415   -1.3580    0.0000 C   0  0  0  0  0  0
    5.0364   -0.5410    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1   8
M  SBL   1  1   9
M  SMT   1 OH
M  SBV   1   9    0.0000   -0.8999
M  SAL   2  1   9
M  SBL   2  1   5
M  SMT   2 OH
M  SBV   2   5    0.0000    0.8899
M  SAL   3  1  10
M  SBL   3  2  10  11
M  SMT   3 NH
M  SBV   3  10   -0.7800    0.4499
M  SBV   3  11    0.9799    0.0000
M  SAL   4  1  20
M  SBL   4  2  21  22
M  SMT   4 CH2
M  SBV   4  21   -0.8400    0.0000
M  SBV   4  22    1.3299    0.0000
M  END
>  <NSC>
689857

>  <STRCTYPE>
K

>  <STRC>

$$$$$
689872
  Kekule  10110114002D

 27 30  0  0  0  0             24 V2000
   -1.3662   -0.1530    0.0000 C   0  0  0  0  0  0
   -1.3662   -1.1530    0.0000 C   0  0  0  0  0  0
   -0.5062   -1.6530    0.0000 C   0  0  0  0  0  0
    0.3587   -1.1560    0.0000 C   0  0  0  0  0  0
    0.3637   -0.1530    0.0000 C   0  0  0  0  0  0
   -0.5062    0.3369    0.0000 C   0  0  0  0  0  0
    1.2237   -1.6530    0.0000 N   0  0  0  0  0  0
    2.0837   -1.1530    0.0000 C   0  0  0  0  0  0
    2.0837   -0.1530    0.0000 C   0  0  0  0  0  0
    1.2237    0.3369    0.0000 C   0  0  0  0  0  0
    2.9437   -1.6530    0.0000 C   0  0  0  0  0  0
    3.8137   -1.1530    0.0000 C   0  0  0  0  0  0
    3.8137   -0.1530    0.0000 C   0  0  0  0  0  0
    2.9437    0.3469    0.0000 C   0  0  0  0  0  0
   -2.2332   -1.6520    0.0000 N   0  0  0  0  0  0
   -3.0985   -1.1508    0.0000 O   0  0  0  0  0  0
   -2.2345   -2.6519    0.0000 O   0  0  0  0  0  0
    1.2237    1.3469    0.0000 N   0  0  0  0  0  0
    4.6797    0.3479    0.0000 O   0  0  0  0  0  0
    5.5462   -0.1512    0.0000 C   0  0  0  0  0  0
    4.0837    2.2719    0.0000 C   0  0  0  0  0  0
    4.5837    1.4059    0.0000 C   0  0  0  0  0  0
    4.0837    0.5399    0.0000 C   0  0  0  0  0  0
    3.0837    0.5399    0.0000 C   0  0  0  0  0  0
    2.5837    1.4059    0.0000 C   0  0  0  0  0  0
    3.0837    2.2719    0.0000 C   0  0  0  0  0  0
    2.4837    2.1669    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  18
M  SBL   1  2  15  22
M  SMT   1 NH
M  SBV   1  15    0.0000   -1.0099
M  SBV   1  22    1.2599    0.8199
M  SAL   2  1  27
M  SBL   2  2  22  26
M  SMT   2 NH
M  SBV   2  22   -1.2599   -0.8199
M  SBV   2  26    1.5999    0.1049
M  SAL   3  3  15  16  17
M  SBL   3  1   4
M  SMT   3 O2N
M  SBV   3   4    0.8669    0.4990
M  SAL   4  2  19  20
M  SBL   4  1  19
M  SMT   4 OMe
M  SBV   4  19   -0.8659   -0.5010
M  SAL   5  6  21  22  23  24  25  26
M  SBL   5  1  26
M  SMT   5 Ph
M  SBV   5  26   -1.5999   -0.1049
M  END
>  <NSC>
689872

>  <STRCTYPE>
K

>  <STRC>

$$$$$
690116
  Kekule  10110114002D

 34 37  0  0  0  0             18 V2000
    0.5060   -0.6379    0.0000 N   0  0  0  0  0  0
   -0.1839   -0.2379    0.0000 C   0  0  0  0  0  0
    0.5060   -1.4389    0.0000 C   0  0  0  0  0  0
   -0.1839   -1.8389    0.0000 O   0  0  0  0  0  0
    1.1960   -1.8389    0.0000 C   0  0  0  0  0  0
    1.1960   -0.2379    0.0000 C   0  0  0  0  0  0
    1.1945    0.5720    0.0000 C   0  0  0  0  0  0
    1.8953    0.9782    0.0000 C   0  0  0  0  0  0
    2.5975    0.5745    0.0000 C   0  0  0  0  0  0
    2.5989   -0.2354    0.0000 C   0  0  0  0  0  0
    1.8981   -0.6417    0.0000 C   0  0  0  0  0  0
   -0.1839    0.5630    0.0000 O   0  0  0  0  0  0
   -0.8739   -0.6379    0.0000 N   0  0  0  0  0  0
   -1.5699   -0.2339    0.0000 C   0  0  0  0  0  0
   -2.2599   -0.6339    0.0000 C   0  0  0  0  0  0
   -2.2599   -1.4439    0.0000 C   0  0  0  0  0  0
   -1.5699   -1.8439    0.0000 C   0  0  0  0  0  0
   -0.8700   -1.4439    0.0000 C   0  0  0  0  0  0
    1.9760   -1.3889    0.0000 O   0  0  0  0  0  0
    0.4160   -2.2889    0.0000 C   0  0  0  0  0  0
    1.9760   -2.2889    0.0000 C   0  0  0  0  0  0
    2.7560   -1.8389    0.0000 C   0  0  0  0  0  0
    2.7599   -2.6439    0.0000 C   0  0  0  0  0  0
    3.4499   -3.0439    0.0000 C   0  0  0  0  0  0
    4.1500   -2.6439    0.0000 C   0  0  0  0  0  0
    4.1500   -1.8439    0.0000 C   0  0  0  0  0  0
    3.4499   -1.4339    0.0000 C   0  0  0  0  0  0
    4.9299   -3.0939    0.0000 Cl  0  0  0  0  0  0
   -3.0000   -1.9539    0.0000 C   0  0  0  0  0  0
   -2.9354   -2.7613    0.0000 C   0  0  0  0  0  0
   -3.6023   -3.2210    0.0000 C   0  0  0  0  0  0
   -4.3338   -2.8732    0.0000 C   0  0  0  0  0  0
   -4.3984   -2.0658    0.0000 C   0  0  0  0  0  0
   -3.7315   -1.6062    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  6   6   7   8   9  10  11
M  SBL   1  1   3
M  SMT   1 Ph
M  SBV   1   3   -0.6899   -0.4000
M  SAL   2  1  21
M  SBL   2  1  10
M  SMT   2 Me
M  SBV   2  10   -0.7799    0.4499
M  SAL   3  1  20
M  SBL   3  1   9
M  SMT   3 Me
M  SBV   3   9    0.7799    0.4499
M  SAL   4  6  29  30  31  32  33  34
M  SBL   4  1  22
M  SMT   4 Ph
M  SBV   4  22    0.7400    0.5099
M  END
>  <NSC>
690116

>  <STRCTYPE>
K

>  <STRC>

$$$$$
690634
  Kekule  10110114002D

 39 44  0  0  0  0             25 V2000
   -3.1369   -1.5974    0.0000 C   0  0  0  0  0  0
   -3.1349   -2.3975    0.0000 C   0  0  0  0  0  0
   -2.4449   -2.7974    0.0000 N   0  0  0  0  0  0
   -1.7450   -2.3975    0.0000 C   0  0  0  0  0  0
   -1.7450   -1.5974    0.0000 C   0  0  0  0  0  0
   -2.4449   -1.1974    0.0000 C   0  0  0  0  0  0
   -3.8349   -1.1974    0.0000 C   0  0  0  0  0  0
   -4.5250   -1.5974    0.0000 C   0  0  0  0  0  0
   -4.5250   -2.3975    0.0000 C   0  0  0  0  0  0
   -3.8349   -2.7974    0.0000 C   0  0  0  0  0  0
   -1.0549   -2.7974    0.0000 C   0  0  0  0  0  0
   -0.3549   -2.3975    0.0000 C   0  0  0  0  0  0
   -0.3549   -1.5974    0.0000 C   0  0  0  0  0  0
   -1.0549   -1.1974    0.0000 C   0  0  0  0  0  0
    2.3529   -1.4724    0.0000 C   0  0  0  0  0  0
    2.3550   -2.2774    0.0000 C   0  0  0  0  0  0
    3.0449   -2.6775    0.0000 N   0  0  0  0  0  0
    3.7449   -2.2774    0.0000 C   0  0  0  0  0  0
    3.7449   -1.4774    0.0000 C   0  0  0  0  0  0
    3.0449   -1.0674    0.0000 C   0  0  0  0  0  0
    1.6549   -1.0674    0.0000 C   0  0  0  0  0  0
    0.9649   -1.4774    0.0000 C   0  0  0  0  0  0
    0.9649   -2.2774    0.0000 C   0  0  0  0  0  0
    1.6549   -2.6775    0.0000 C   0  0  0  0  0  0
    4.4349   -2.6775    0.0000 C   0  0  0  0  0  0
    5.1349   -2.2774    0.0000 C   0  0  0  0  0  0
    5.1349   -1.4774    0.0000 C   0  0  0  0  0  0
    4.4349   -1.0774    0.0000 C   0  0  0  0  0  0
   -2.4449    0.2974    0.0000 N   0  0  0  0  0  0
    3.0449    0.2974    0.0000 N   0  0  0  0  0  0
   -1.0549   -0.5374    0.0000 N   0  0  0  0  0  0
   -0.3621   -0.1375    0.0000 O   0  0  0  0  0  0
   -1.7478   -0.1374    0.0000 O   0  0  0  0  0  0
    4.4349   -0.2874    0.0000 N   0  0  0  0  0  0
    5.1278    0.1124    0.0000 O   0  0  0  0  0  0
    3.7421    0.1125    0.0000 O   0  0  0  0  0  0
   -0.0350    0.2974    0.0000 C   0  0  0  0  0  0
    0.3649    0.9903    0.0000 C   0  0  0  0  0  0
    1.1649    0.9903    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 34  1  0  0  0  0
 29 37  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  29
M  SBL   1  2  11  37
M  SMT   1 NH
M  SBV   1  11    0.0000   -1.4950
M  SBV   1  37    2.4099    0.0000
M  SAL   2  3  37  38  39
M  SBL   2  2  37  38
M  SMT   2 (CH2)3
M  SBV   2  37   -2.4099    0.0000
M  SBV   2  38    1.8800   -0.6928
M  SAL   3  1  30
M  SBL   3  2  29  38
M  SMT   3 NH
M  SBV   3  29    0.0000   -1.3650
M  SBV   3  38   -1.8800    0.6928
M  SAL   4  3  31  32  33
M  SBL   4  1  18
M  SMT   4 NO2
M  SBV   4  18    0.0000   -0.6599
M  SAL   5  3  34  35  36
M  SBL   5  1  36
M  SMT   5 NO2
M  SBV   5  36    0.0000   -0.7899
M  END
>  <NSC>
690634

>  <STRCTYPE>
K

>  <STRC>

$$$$$
693053
  Kekule  10110114002D

 16 17  0  0  0  0             15 V2000
   -0.0649   -0.1840    0.0000 C   0  0  0  0  0  0
   -0.3149   -0.9440    0.0000 C   0  0  0  0  0  0
    0.9849   -0.9440    0.0000 C   0  0  0  0  0  0
    0.7360   -0.1810    0.0000 C   0  0  0  0  0  0
    2.3750   -0.9040    0.0000 C   0  0  0  0  0  0
    1.7249   -1.3740    0.0000 C   0  0  0  0  0  0
    1.9729   -2.1350    0.0000 O   0  0  0  0  0  0
    2.7749   -2.1340    0.0000 N   0  0  0  0  0  0
    3.0249   -1.3740    0.0000 C   0  0  0  0  0  0
    0.3349   -1.4140    0.0000 N   0  0  0  0  0  0
    3.8949   -1.1440    0.0000 C   0  0  0  0  0  0
   -1.0149   -1.3440    0.0000 C   0  0  0  0  0  0
   -1.7060   -0.9409    0.0000 O   0  0  0  0  0  0
   -1.0185   -2.1440    0.0000 O   0  0  0  0  0  0
   -1.7131   -2.5409    0.0000 C   0  0  0  0  0  0
   -2.4041   -2.1378    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  10
M  SBL   1  2   3   7
M  SMT   1 NH
M  SBV   1   3   -0.6499    0.4699
M  SBV   1   7    0.6499    0.4699
M  SAL   2  1  11
M  SBL   2  1  13
M  SMT   2 Me
M  SBV   2  13   -0.8700   -0.2299
M  SAL   3  5  12  13  14  15  16
M  SBL   3  1   4
M  SMT   3 EtO2C
M  SBV   3   4    0.6999    0.3999
M  END
>  <NSC>
693053

>  <STRCTYPE>
K

>  <STRC>

$$$$$
693632
  Kekule  10110114002D

 19 21  0  0  0  0             11 V2000
   -2.7240   -0.7450    0.0000 N   0  0  0  0  0  0
   -2.7260   -1.6449    0.0000 C   0  0  0  0  0  0
   -1.9459   -2.0950    0.0000 N   0  0  0  0  0  0
   -1.1660   -1.6449    0.0000 C   0  0  0  0  0  0
   -1.1660   -0.7450    0.0000 C   0  0  0  0  0  0
   -1.9459   -0.2949    0.0000 C   0  0  0  0  0  0
   -0.3860   -2.0950    0.0000 C   0  0  0  0  0  0
    0.3939   -1.6449    0.0000 N   0  0  0  0  0  0
    1.1739   -2.0950    0.0000 N   0  0  0  0  0  0
   -0.3860   -2.9949    0.0000 C   0  0  0  0  0  0
    2.0239   -1.6050    0.0000 C   0  0  0  0  0  0
    2.8839   -1.8750    0.0000 S   0  0  0  0  0  0
    3.4139   -1.1449    0.0000 C   0  0  0  0  0  0
    2.9639   -0.3649    0.0000 C   0  0  0  0  0  0
    2.0239   -0.7049    0.0000 N   0  0  0  0  0  0
    4.3140   -1.1449    0.0000 C   0  0  0  0  0  0
    4.7639   -0.3649    0.0000 C   0  0  0  0  0  0
    4.3140    0.4149    0.0000 C   0  0  0  0  0  0
    3.4139    0.4149    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  10
M  SBL   1  1   9
M  SMT   1 Me
M  SBV   1   9    0.0000    0.8999
M  SAL   2  1   9
M  SBL   2  2  10  11
M  SMT   2 NH
M  SBV   2  10   -0.7799    0.4499
M  SBV   2  11    0.8499    0.4899
M  END
>  <NSC>
693632

>  <STRCTYPE>
K

>  <STRC>

$$$$$
695218
  Kekule  10110114002D

 11 11  0  0  0  0             10 V2000
    0.1409   -0.3685    0.0000 O   0  0  0  0  0  0
   -0.5870   -0.8974    0.0000 C   0  0  0  0  0  0
   -0.3090   -1.7534    0.0000 C   0  0  0  0  0  0
    0.5909   -1.7534    0.0000 C   0  0  0  0  0  0
    0.8689   -0.8974    0.0000 C   0  0  0  0  0  0
    1.7249   -0.6195    0.0000 C   0  0  0  0  0  0
    2.3939   -1.2215    0.0000 N   0  0  0  0  0  0
    1.9120    0.2604    0.0000 O   0  0  0  0  0  0
    3.2500   -0.9435    0.0000 O   0  0  0  0  0  0
    2.2070   -2.1014    0.0000 C   0  0  0  0  0  0
    3.9189   -1.5455    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  10
M  SBL   1  1  10
M  SMT   1 Me
M  SBV   1  10    0.1869    0.8799
M  SAL   2  1  11
M  SBL   2  1  11
M  SMT   2 Me
M  SBV   2  11   -0.6689    0.6020
M  END
>  <NSC>
695218

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697443
  Kekule  10110114002D

 30 31  0  0  0  0             16 V2000
   -4.1680    1.8799    0.0000 C   0  0  0  0  0  0
   -4.1719    0.9849    0.0000 C   0  0  0  0  0  0
   -3.3980    0.5349    0.0000 C   0  0  0  0  0  0
   -2.6240    0.9849    0.0000 C   0  0  0  0  0  0
   -2.6240    1.8760    0.0000 C   0  0  0  0  0  0
   -3.3980    2.3259    0.0000 C   0  0  0  0  0  0
   -4.9770    0.4350    0.0000 C   0  0  0  0  0  0
   -3.3980   -0.3739    0.0000 O   0  0  0  0  0  0
   -1.9020    0.6349    0.0000 C   0  0  0  0  0  0
   -1.0540    0.6449    0.0000 C   0  0  0  0  0  0
   -0.6040   -0.1289    0.0000 C   0  0  0  0  0  0
    0.2870   -0.1289    0.0000 C   0  0  0  0  0  0
    0.7370    0.6449    0.0000 C   0  0  0  0  0  0
    0.2870    1.4190    0.0000 C   0  0  0  0  0  0
   -0.6040    1.4190    0.0000 C   0  0  0  0  0  0
    1.6459    0.6449    0.0000 O   0  0  0  0  0  0
    2.5460    0.2549    0.0000 C   0  0  0  0  0  0
    3.3470    0.6449    0.0000 C   0  0  0  0  0  0
    2.5460   -0.6339    0.0000 O   0  0  0  0  0  0
    4.2200    0.6449    0.0000 C   0  0  0  0  0  0
    2.5339   -1.9910    0.0000 Cl  0  0  0  0  0  0
   -6.1009    0.4689    0.0000 N   0  0  0  0  0  0
   -7.1079    1.0379    0.0000 C   0  0  0  0  0  0
   -7.0889   -0.1020    0.0000 C   0  0  0  0  0  0
    5.1020    0.6449    0.0000 C   0  0  0  0  0  0
    5.5469    1.4157    0.0000 C   0  0  0  0  0  0
    6.4369    1.4157    0.0000 C   0  0  0  0  0  0
    6.8819    0.6449    0.0000 C   0  0  0  0  0  0
    6.4369   -0.1257    0.0000 C   0  0  0  0  0  0
    5.5469   -0.1257    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  6  25  26  27  28  29  30
M  SBL   1  1  23
M  SMT   1 Ph
M  SBV   1  23   -0.8819    0.0000
M  SAL   2  1  21
M  SMT   2 HCl
M  SAL   3  1  23
M  SBL   3  1  24
M  SMT   3 Me
M  SBV   3  24    1.0069   -0.5690
M  SAL   4  1  24
M  SBL   4  1  25
M  SMT   4 Me
M  SBV   4  25    0.9880    0.5710
M  END
>  <NSC>
697443

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697468
  Kekule  10110114002D

 68 70  0  0  0  0             55 V2000
   -3.0185    2.6219    0.0000 C   0  0  0  0  0  0
   -3.4934    3.1170    0.0000 O   0  0  0  0  0  0
   -4.3835    3.1170    0.0000 C   0  0  0  0  0  0
   -4.7965    2.6040    0.0000 C   0  0  0  0  0  0
   -4.3385    2.1470    0.0000 C   0  0  0  0  0  0
   -3.4934    2.1470    0.0000 C   0  0  0  0  0  0
   -4.4035    3.6570    0.0000 C   0  0  0  0  0  0
   -4.3385    2.7469    0.0000 O   0  0  0  0  0  0
   -3.0185    1.8560    0.0000 O   0  0  0  0  0  0
   -3.0185    3.3260    0.0000 H   0  0  0  0  0  0
   -3.7534    1.1770    0.0000 N   0  0  0  0  0  0
   -4.4200    0.9984    0.0000 C   0  0  0  0  0  0
   -4.9078    1.4864    0.0000 O   0  0  0  0  0  0
   -4.5986    0.3320    0.0000 C   0  0  0  0  0  0
   -2.4085    1.5060    0.0000 C   0  0  0  0  0  0
   -1.7985    1.8560    0.0000 C   0  0  0  0  0  0
   -1.7966    2.5459    0.0000 C   0  0  0  0  0  0
   -1.1981    2.8893    0.0000 C   0  0  0  0  0  0
   -0.6015    2.5427    0.0000 C   0  0  0  0  0  0
   -0.6033    1.8528    0.0000 C   0  0  0  0  0  0
   -1.2018    1.5094    0.0000 C   0  0  0  0  0  0
   -5.1735    3.9570    0.0000 O   0  0  0  0  0  0
   -4.7965    2.0740    0.0000 O   0  0  0  0  0  0
   -4.8684    0.7570    0.0000 C   0  0  0  0  0  0
   -5.1684   -0.6530    0.0000 O   0  0  0  0  0  0
   -4.5784   -0.3129    0.0000 C   0  0  0  0  0  0
   -2.9985   -1.1030    0.0000 C   0  0  0  0  0  0
   -2.3485   -0.7330    0.0000 C   0  0  0  0  0  0
   -2.3485   -0.0289    0.0000 O   0  0  0  0  0  0
   -1.1285   -0.7330    0.0000 C   0  0  0  0  0  0
   -1.7385   -1.0830    0.0000 N   0  0  0  0  0  0
   -0.5185   -1.0830    0.0000 C   0  0  0  0  0  0
   -1.1285   -0.0289    0.0000 C   0  0  0  0  0  0
   -1.7285    0.3210    0.0000 O   0  0  0  0  0  0
    0.0914   -0.7330    0.0000 C   0  0  0  0  0  0
    0.7714   -1.1230    0.0000 C   0  0  0  0  0  0
    4.9114   -1.8230    0.0000 C   0  0  0  0  0  0
    4.3115   -2.1710    0.0000 C   0  0  0  0  0  0
    4.3115   -2.8630    0.0000 C   0  0  0  0  0  0
    4.9114   -3.2130    0.0000 N   0  0  0  0  0  0
    5.5115   -2.8630    0.0000 C   0  0  0  0  0  0
    5.5115   -2.1730    0.0000 C   0  0  0  0  0  0
    3.7115   -1.8230    0.0000 C   0  0  0  0  0  0
    3.1115   -2.1730    0.0000 C   0  0  0  0  0  0
    3.1115   -2.8630    0.0000 C   0  0  0  0  0  0
    3.7115   -3.2130    0.0000 C   0  0  0  0  0  0
    6.1115   -3.2130    0.0000 C   0  0  0  0  0  0
    6.7115   -2.8630    0.0000 C   0  0  0  0  0  0
    6.7115   -2.1730    0.0000 C   0  0  0  0  0  0
    6.1115   -1.8230    0.0000 C   0  0  0  0  0  0
    6.1115   -1.1230    0.0000 N   0  0  0  0  0  0
    6.7090   -0.7780    0.0000 O   0  0  0  0  0  0
    5.5139   -0.7779    0.0000 O   0  0  0  0  0  0
    0.7714   -1.9230    0.0000 O   0  0  0  0  0  0
    2.1515   -1.1230    0.0000 C   0  0  0  0  0  0
    1.4614   -0.7230    0.0000 N   0  0  0  0  0  0
    2.8415   -0.7230    0.0000 C   0  0  0  0  0  0
    3.5315   -1.1230    0.0000 C   0  0  0  0  0  0
    4.2214   -0.7230    0.0000 C   0  0  0  0  0  0
    4.9114   -1.1230    0.0000 N   0  0  0  0  0  0
   -0.5285    0.3210    0.0000 N   0  0  0  0  0  0
   -3.0115   -0.7969    0.0000 R   0  0  0  0  0  0
   -0.7815   -0.5969    0.0000 R   0  0  0  0  0  0
   -5.5384    0.7570    0.0000 C   0  0  0  0  0  0
   -3.1684   -1.7230    0.0000 C   0  0  0  0  0  0
   -3.9384   -1.9330    0.0000 C   0  0  0  0  0  0
   -2.5985   -2.2930    0.0000 C   0  0  0  0  0  0
   -3.7885   -0.3129    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  2  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 61  1  0  0  0  0
 35 36  1  0  0  0  0
 36 54  2  0  0  0  0
 36 56  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  2  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 47  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
A   62
\NL
A   63
\ND
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  3   9 SUP  10 SUP  11 SUP
M  SAL   1  1  23
M  SBL   1  1   9
M  SMT   1 HO
M  SBV   1   9    0.0000    0.5299
M  SAL   2  4  11  12  13  14
M  SBL   2  1  12
M  SMT   2 NHAc
M  SBV   2  12    0.2599    0.9699
M  SAL   3  6  16  17  18  19  20  21
M  SBL   3  1  19
M  SMT   3 Ph
M  SBV   3  19   -0.6100   -0.3499
M  SAL   4  1  22
M  SBL   4  1  13
M  SMT   4 HO
M  SBV   4  13    0.7699   -0.2999
M  SAL   5  1  68
M  SBL   5  2  29  32
M  SMT   5 NH
M  SBV   5  29   -0.7899    0.0000
M  SBV   5  32    0.7899   -0.7900
M  SAL   6  1  31
M  SBL   6  2  34  35
M  SMT   6 NH
M  SBV   6  34   -0.6100    0.3499
M  SBV   6  35    0.6100    0.3499
M  SAL   7  1  61
M  SBL   7  1  40
M  SMT   7 NH2
M  SBV   7  40   -0.5999   -0.3499
M  SAL   8  1  60
M  SBL   8  2  46  68
M  SMT   8 NH
M  SBV   8  46    0.0000   -0.6999
M  SBV   8  68   -0.6899    0.3999
M  SAL   9  3  51  52  53
M  SBL   9  1  61
M  SMT   9 NO2
M  SBV   9  61    0.0000   -0.6999
M  SAL  10  1  56
M  SBL  10  2  43  64
M  SMT  10 NH
M  SBV  10  43   -0.6899   -0.3999
M  SBV  10  64    0.6900   -0.3999
M  SAL  11  1  64
M  SBL  11  1  27
M  SMT  11 Me
M  SBV  11  27    0.6699    0.0000
M  END
>  <NSC>
697468

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697569
  Kekule  10110114002D

 19 21  0  0  0  0             10 V2000
    0.1998   -0.0109    0.0000 C   0  0  0  0  0  0
    0.1998   -0.9109    0.0000 C   0  0  0  0  0  0
    0.9788   -1.3609    0.0000 C   0  0  0  0  0  0
    1.7588   -0.9109    0.0000 C   0  0  0  0  0  0
    1.7588   -0.0109    0.0000 C   0  0  0  0  0  0
    0.9788    0.4390    0.0000 C   0  0  0  0  0  0
    2.6148   -1.1889    0.0000 N   0  0  0  0  0  0
    3.1438   -0.4609    0.0000 C   0  0  0  0  0  0
    2.6148    0.2670    0.0000 S   0  0  0  0  0  0
    3.1438   -1.9169    0.0000 C   0  0  0  0  0  0
    3.9998   -1.6389    0.0000 C   0  0  0  0  0  0
    3.9998   -0.7389    0.0000 N   0  0  0  0  0  0
    4.7278   -2.1679    0.0000 C   0  0  0  0  0  0
    5.5501   -1.8019    0.0000 O   0  0  0  0  0  0
    4.6337   -3.0630    0.0000 O   0  0  0  0  0  0
    3.8115   -3.4290    0.0000 C   0  0  0  0  0  0
    3.0834   -2.8999    0.0000 C   0  0  0  0  0  0
   -0.5791    0.4390    0.0000 O   0  0  0  0  0  0
   -1.3586   -0.0107    0.0000 C   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  18  19
M  SBL   1  1   3
M  SMT   1 MeO
M  SBV   1   3    0.7789   -0.4499
M  SAL   2  5  13  14  15  16  17
M  SBL   2  1  16
M  SMT   2 CO2Et
M  SBV   2  16   -0.7280    0.5290
M  END
>  <NSC>
697569

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697726
  Kekule  10110114002D

 17 19  0  0  0  0             10 V2000
    0.1985   -0.0999    0.0000 C   0  0  0  0  0  0
    0.1985   -0.8999    0.0000 C   0  0  0  0  0  0
    0.8914   -1.2999    0.0000 C   0  0  0  0  0  0
    1.5845   -0.8999    0.0000 C   0  0  0  0  0  0
    1.5845   -0.0999    0.0000 C   0  0  0  0  0  0
    0.8914    0.2999    0.0000 C   0  0  0  0  0  0
    0.8914    1.1000    0.0000 O   0  0  0  0  0  0
    0.8914   -2.0999    0.0000 O   0  0  0  0  0  0
    2.2764   -1.2999    0.0000 C   0  0  0  0  0  0
    2.9695   -0.9003    0.0000 O   0  0  0  0  0  0
   -0.4944    0.2999    0.0000 C   0  0  0  0  0  0
    2.2764    0.2999    0.0000 N   0  0  0  0  0  0
    3.0814    0.2860    0.0000 C   0  0  0  0  0  0
    2.6864    0.9869    0.0000 C   0  0  0  0  0  0
   -1.2934   -1.2889    0.0000 C   0  0  0  0  0  0
   -0.9034   -1.9920    0.0000 C   0  0  0  0  0  0
   -0.4944   -1.2999    0.0000 N   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2   9  10
M  SBL   1  1   9
M  SMT   1 CH2OH
M  SBV   1   9   -0.6919    0.3999
M  SAL   2  1  11
M  SBL   2  1   3
M  SMT   2 Me
M  SBV   2   3    0.6929   -0.3999
M  END
>  <NSC>
697726

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697855
  Kekule  10110114002D

 21 22  0  0  0  0             15 V2000
   -0.7749    0.0065    0.0000 S   0  0  0  0  0  0
   -1.5849    0.5865    0.0000 C   0  0  0  0  0  0
   -1.2749    1.5405    0.0000 C   0  0  0  0  0  0
   -0.2750    1.5365    0.0000 N   0  0  0  0  0  0
    0.0350    0.5865    0.0000 C   0  0  0  0  0  0
    3.8249    0.1135    0.0000 C   0  0  0  0  0  0
    2.8250    0.1185    0.0000 C   0  0  0  0  0  0
    2.3250   -0.7514    0.0000 C   0  0  0  0  0  0
    2.8250   -1.6214    0.0000 C   0  0  0  0  0  0
    3.8249   -1.6214    0.0000 C   0  0  0  0  0  0
    4.3249   -0.7514    0.0000 C   0  0  0  0  0  0
    1.3249   -0.7514    0.0000 C   0  0  0  0  0  0
    0.8249   -1.6174    0.0000 O   0  0  0  0  0  0
    0.8249    0.1145    0.0000 N   0  0  0  0  0  0
   -2.2849    0.0445    0.0000 N   0  0  0  0  0  0
   -3.2105    0.4231    0.0000 O   0  0  0  0  0  0
   -2.1501   -0.9463    0.0000 O   0  0  0  0  0  0
    2.3260    0.9855    0.0000 O   0  0  0  0  0  0
    1.3260    0.9868    0.0000 C   0  0  0  0  0  0
    0.8271    1.8535    0.0000 O   0  0  0  0  0  0
    1.8248    0.1201    0.0000 C   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  1  14
M  SBL   1  2   7  17
M  SMT   1 NH
M  SBV   1   7   -0.7899    0.4720
M  SBV   1  17    0.5000   -0.8660
M  SAL   2  3  15  16  17
M  SBL   2  1   4
M  SMT   2 O2N
M  SBV   2   4    0.6999    0.5420
M  SAL   3  4  18  19  20  21
M  SBL   3  1  11
M  SMT   3 AcO
M  SBV   3  11    0.4989   -0.8670
M  END
>  <NSC>
697855

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697875
  Kekule  10110114002D

 20 21  0  0  0  0              6 V2000
   -1.1170    0.0270    0.0000 C   0  0  0  0  0  0
   -1.1170   -0.7679    0.0000 C   0  0  0  0  0  0
   -0.3570   -1.0179    0.0000 C   0  0  0  0  0  0
    0.1129   -0.3679    0.0000 C   0  0  0  0  0  0
   -0.3570    0.2720    0.0000 C   0  0  0  0  0  0
   -1.8070    0.4220    0.0000 C   0  0  0  0  0  0
   -2.4969    0.0320    0.0000 C   0  0  0  0  0  0
   -2.4969   -0.7679    0.0000 C   0  0  0  0  0  0
   -1.8070   -1.1679    0.0000 C   0  0  0  0  0  0
    0.0629    1.0020    0.0000 O   0  0  0  0  0  0
    0.5429   -1.1079    0.0000 C   0  0  0  0  0  0
    0.8529    0.0620    0.0000 C   0  0  0  0  0  0
    1.5469   -0.3360    0.0000 O   0  0  0  0  0  0
    0.8507    0.8619    0.0000 O   0  0  0  0  0  0
    0.1568    1.2600    0.0000 C   0  0  0  0  0  0
   -0.5348    0.8581    0.0000 C   0  0  0  0  0  0
    1.3429   -1.1060    0.0000 C   0  0  0  0  0  0
    1.7450   -1.7970    0.0000 C   0  0  0  0  0  0
    2.5449   -1.7949    0.0000 C   0  0  0  0  0  0
    2.9470   -2.4869    0.0000 Br  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  5  12  13  14  15  16
M  SBL   1  1   9
M  SMT   1 CO2Et
M  SBV   1   9   -0.7400   -0.4299
M  END
>  <NSC>
697875

>  <STRCTYPE>
K

>  <STRC>

$$$$$
697923
  Kekule  10110114002D

 18 19  0  0  0  0             10 V2000
   -0.0845   -1.9439    0.0000 O   0  0  0  0  0  0
   -0.5845   -0.4050    0.0000 C   0  0  0  0  0  0
    0.4154   -0.4050    0.0000 C   0  0  0  0  0  0
    1.5904   -1.8560    0.0000 S   0  0  0  0  0  0
    2.0904   -2.7219    0.0000 O   0  0  0  0  0  0
    1.0904   -2.7219    0.0000 O   0  0  0  0  0  0
    0.7245   -1.3560    0.0000 C   0  0  0  0  0  0
    2.4565   -1.3560    0.0000 C   0  0  0  0  0  0
    3.3224   -1.8560    0.0000 C   0  0  0  0  0  0
    4.1885   -1.3560    0.0000 C   0  0  0  0  0  0
    4.1885   -0.3560    0.0000 C   0  0  0  0  0  0
    3.3224    0.1439    0.0000 C   0  0  0  0  0  0
    2.4565   -0.3560    0.0000 C   0  0  0  0  0  0
   -0.8934   -1.3560    0.0000 C   0  0  0  0  0  0
   -1.7595   -1.8560    0.0000 N   0  0  0  0  0  0
   -2.6255   -1.3560    0.0000 O   0  0  0  0  0  0
   -1.7594   -2.8559    0.0000 O   0  0  0  0  0  0
    5.0545    0.1439    0.0000 C   0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  17
M  SMT   1 O2N
M  SBV   1  17    0.8660    0.5000
M  SAL   2  1  18
M  SBL   2  1  15
M  SMT   2 Me
M  SBV   2  15   -0.8659   -0.5000
M  END
>  <NSC>
697923

>  <STRCTYPE>
K

>  <STRC>

$$$$$
698031
  Kekule  10110114002D

 33 36  0  0  0  0             28 V2000
   -0.4493   -0.0724    0.0000 C   0  0  0  0  0  0
    0.3116   -0.5095    0.0000 N   0  0  0  0  0  0
    1.0736   -0.0695    0.0000 C   0  0  0  0  0  0
    1.0746    0.8084    0.0000 N   0  0  0  0  0  0
    0.3146    1.2454    0.0000 N   0  0  0  0  0  0
   -0.4473    0.8055    0.0000 C   0  0  0  0  0  0
   -1.2083    1.2424    0.0000 C   0  0  0  0  0  0
   -3.1953   -0.0724    0.0000 C   0  0  0  0  0  0
   -3.6393    0.6875    0.0000 C   0  0  0  0  0  0
   -4.5083    0.6875    0.0000 C   0  0  0  0  0  0
   -4.9483   -0.0724    0.0000 C   0  0  0  0  0  0
   -4.5083   -0.8314    0.0000 C   0  0  0  0  0  0
   -3.6393   -0.8314    0.0000 C   0  0  0  0  0  0
   -1.3293   -0.0724    0.0000 C   0  0  0  0  0  0
   -2.4403   -0.0724    0.0000 C   0  0  0  0  0  0
   -5.8353   -0.0724    0.0000 N   0  0  0  0  0  0
   -6.2753    0.6896    0.0000 C   0  0  0  0  0  0
   -6.2753   -0.8346    0.0000 C   0  0  0  0  0  0
    2.0606   -0.5224    0.0000 N   0  0  0  0  0  0
    2.0626   -1.3995    0.0000 C   0  0  0  0  0  0
    2.8246   -1.8395    0.0000 C   0  0  0  0  0  0
    3.5846   -1.4024    0.0000 C   0  0  0  0  0  0
    3.5836   -0.5245    0.0000 N   0  0  0  0  0  0
    2.8216   -0.0845    0.0000 C   0  0  0  0  0  0
    2.8196    0.7924    0.0000 S   0  0  0  0  0  0
    4.3436   -0.0874    0.0000 C   0  0  0  0  0  0
    4.3451    0.7924    0.0000 C   0  0  0  0  0  0
    5.1080    1.2311    0.0000 C   0  0  0  0  0  0
    5.8693    0.7898    0.0000 C   0  0  0  0  0  0
    5.8678   -0.0901    0.0000 C   0  0  0  0  0  0
    5.1049   -0.5288    0.0000 C   0  0  0  0  0  0
    4.3466   -1.8424    0.0000 O   0  0  0  0  0  0
    1.3016   -1.8365    0.0000 O   0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  1  15
M  SBL   1  2  12  18
M  SMT   1 CH
M  SBV   1  12   -0.7549    0.0000
M  SBV   1  18    1.1110    0.0000
M  SAL   2  1   7
M  SBL   2  1   9
M  SMT   2 Me
M  SBV   2   9    0.7609   -0.4369
M  SAL   3  3  16  17  18
M  SBL   3  1  16
M  SMT   3 Me2N
M  SBV   3  16    0.8869    0.0000
M  SAL   4  1  14
M  SBL   4  2   2  18
M  SMT   4 CH
M  SBV   4   2    0.8799    0.0000
M  SBV   4  18   -1.1110    0.0000
M  SAL   5  6  26  27  28  29  30  31
M  SBL   5  1  29
M  SMT   5 Ph
M  SBV   5  29   -0.7599   -0.4370
M  SAL   6  1  33
M  SBL   6  1  24
M  SMT   6 HO
M  SBV   6  24    0.7609    0.4370
M  END
>  <NSC>
698031

>  <STRCTYPE>
K

>  <STRC>

$$$$$
698215
  Kekule  10110114002D

 25 26  0  0  0  0             12 V2000
   -1.4608    0.6200    0.0000 C   0  0  0  0  0  0
   -1.4608   -0.0799    0.0000 C   0  0  0  0  0  0
   -0.8548   -0.4299    0.0000 N   0  0  0  0  0  0
   -0.2488   -0.0799    0.0000 C   0  0  0  0  0  0
   -0.2488    0.6200    0.0000 C   0  0  0  0  0  0
   -0.8548    0.9699    0.0000 N   0  0  0  0  0  0
   -2.0668    0.9699    0.0000 C   0  0  0  0  0  0
   -2.6728    0.6200    0.0000 C   0  0  0  0  0  0
   -2.6728   -0.0799    0.0000 C   0  0  0  0  0  0
   -2.0668   -0.4299    0.0000 C   0  0  0  0  0  0
   -3.2798   -0.4299    0.0000 Cl  0  0  0  0  0  0
    0.3581   -0.4299    0.0000 O   0  0  0  0  0  0
    0.9641   -0.0799    0.0000 C   0  0  0  0  0  0
    1.5701   -0.4299    0.0000 C   0  0  0  0  0  0
    2.1761   -0.0799    0.0000 C   0  0  0  0  0  0
    2.1761    0.6200    0.0000 C   0  0  0  0  0  0
    1.5701    0.9699    0.0000 C   0  0  0  0  0  0
    0.9641    0.6200    0.0000 C   0  0  0  0  0  0
    2.7821    0.9699    0.0000 O   0  0  0  0  0  0
    3.3891    0.6200    0.0000 C   0  0  0  0  0  0
    3.3651   -0.0499    0.0000 C   0  0  0  0  0  0
    4.0591    1.0799    0.0000 C   0  0  0  0  0  0
    4.6908    0.7783    0.0000 O   0  0  0  0  0  0
    4.0045    1.7778    0.0000 O   0  0  0  0  0  0
   -1.1308   -2.4500    0.0000 R   0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
A   25
\N( + ) - isomer
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  21
M  SBL   1  1  23
M  SMT   1 Me
M  SBV   1  23    0.0239    0.6699
M  SAL   2  3  22  23  24
M  SBL   2  1  24
M  SMT   2 CO2H
M  SBV   2  24   -0.6699   -0.4599
M  END
>  <NSC>
698215

>  <STRCTYPE>
K

>  <STRC>

$$$$$
698573
  Kekule  10110114002D

 19 22  0  0  0  0             12 V2000
    2.4375   -1.2654    0.0000 C   0  0  0  0  0  0
    1.5375   -1.2654    0.0000 C   0  0  0  0  0  0
    1.0874   -2.0445    0.0000 C   0  0  0  0  0  0
    1.5375   -2.8245    0.0000 C   0  0  0  0  0  0
    2.4375   -2.8245    0.0000 C   0  0  0  0  0  0
    2.8875   -2.0445    0.0000 C   0  0  0  0  0  0
    2.7154   -0.4094    0.0000 N   0  0  0  0  0  0
    1.9874    0.1195    0.0000 S   0  0  0  0  0  0
    1.2595   -0.4094    0.0000 N   0  0  0  0  0  0
    0.1875   -2.0445    0.0000 C   0  0  0  0  0  0
   -1.1974   -1.5945    0.0000 C   0  0  0  0  0  0
   -1.1974   -2.4945    0.0000 C   0  0  0  0  0  0
   -0.3414   -2.7734    0.0000 C   0  0  0  0  0  0
    3.7874   -2.0445    0.0000 C   0  0  0  0  0  0
    4.3165   -2.7725    0.0000 C   0  0  0  0  0  0
    5.1724   -2.4945    0.0000 C   0  0  0  0  0  0
    5.1724   -1.5945    0.0000 C   0  0  0  0  0  0
   -0.3414   -1.3165    0.0000 N   0  0  0  0  0  0
    4.3165   -1.3165    0.0000 N   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  1  18
M  SBL   1  2  14  16
M  SMT   1 NH
M  SBV   1  14    0.5289   -0.7279
M  SBV   1  16   -0.8560   -0.2779
M  SAL   2  1  19
M  SBL   2  2  19  22
M  SMT   2 NH
M  SBV   2  19   -0.5290   -0.7279
M  SBV   2  22    0.8559   -0.2779
M  END
>  <NSC>
698573

>  <STRCTYPE>
K

>  <STRC>

$$$$$
699479
  Kekule  10110114002D

 38 41  0  0  0  0             18 V2000
   -5.2199    0.5024    0.0000 C   0  0  0  0  0  0
   -5.2199   -0.2974    0.0000 C   0  0  0  0  0  0
   -4.5299   -0.6974    0.0000 C   0  0  0  0  0  0
   -3.8319   -0.2974    0.0000 C   0  0  0  0  0  0
   -3.8299    0.5024    0.0000 C   0  0  0  0  0  0
   -4.5299    0.9024    0.0000 C   0  0  0  0  0  0
   -3.0699   -0.5475    0.0000 N   0  0  0  0  0  0
   -2.5999    0.1024    0.0000 C   0  0  0  0  0  0
   -3.0699    0.7524    0.0000 C   0  0  0  0  0  0
   -2.5899   -1.1974    0.0000 N   0  3  0  0  0  0
   -1.8299   -0.9375    0.0000 C   0  0  0  0  0  0
   -1.8299   -0.1375    0.0000 C   0  0  0  0  0  0
   -2.6499    1.4824    0.0000 C   0  0  0  0  0  0
   -1.8499    1.4824    0.0000 C   0  0  0  0  0  0
   -1.4509    0.7864    0.0000 C   0  0  0  0  0  0
   -0.6409    0.7864    0.0000 C   0  0  0  0  0  0
   -0.2409    1.4864    0.0000 C   0  0  0  0  0  0
   -0.6409    2.1764    0.0000 C   0  0  0  0  0  0
   -1.4509    2.1764    0.0000 C   0  0  0  0  0  0
   -2.9169   -2.0274    0.0000 C   0  0  0  0  0  0
    4.1700    0.8774    0.0000 S   0  0  0  0  0  0
    4.1700    1.7874    0.0000 O   0  0  0  0  0  0
    4.1700    0.0374    0.0000 O   0  0  0  0  0  0
    4.9899    0.8774    0.0000 O   0  5  0  0  0  0
    3.3299    0.8774    0.0000 C   0  0  0  0  0  0
    3.3300    1.6775    0.0000 F   0  0  0  0  0  0
    2.5299    0.8775    0.0000 F   0  0  0  0  0  0
    3.3299    0.0775    0.0000 F   0  0  0  0  0  0
    0.6490    1.4864    0.0000 N   0  0  0  0  0  0
    1.0489    2.1793    0.0000 C   0  0  0  0  0  0
    1.0489    0.7936    0.0000 C   0  0  0  0  0  0
   -1.1299   -1.3374    0.0000 C   0  0  0  0  0  0
   -1.1299   -2.1375    0.0000 C   0  0  0  0  0  0
   -0.4370   -2.5374    0.0000 C   0  0  0  0  0  0
    0.2560   -2.1375    0.0000 C   0  0  0  0  0  0
    0.2560   -1.3374    0.0000 C   0  0  0  0  0  0
   -0.4370   -0.9375    0.0000 C   0  0  0  0  0  0
    0.9479   -2.5374    0.0000 Cl  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
M  CHG  1  10   1
M  CHG  1  24  -1
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  3  29  30  31
M  SBL   1  1  24
M  SMT   1 NMe2
M  SBV   1  24   -0.8899    0.0000
M  SAL   2  1  20
M  SBL   2  1  15
M  SMT   2 Me
M  SBV   2  15    0.3269    0.8299

M  SMT   3
M  SAL   4  4  25  26  27  28
M  SBL   4  1  29
M  SMT   4 F3C
M  SBV   4  29    0.8399    0.0000
M  END
>  <NSC>
699479

>  <STRCTYPE>
K

>  <STRC>

$$$$$
700323
  Kekule  10110114002D

 48 51  0  0  0  0             39 V2000
   -0.3359    1.3498    0.0000 C   0  0  0  0  0  0
    1.2250    1.3508    0.0000 C   0  0  0  0  0  0
    0.4450    1.8008    0.0000 C   0  0  0  0  0  0
    2.7850    1.3498    0.0000 C   0  0  0  0  0  0
   -0.3359    0.4478    0.0000 N   0  0  0  0  0  0
   -1.1119   -0.0001    0.0000 C   0  0  0  0  0  0
   -0.3329   -1.3501    0.0000 C   0  0  0  0  0  0
    3.5640   -0.0001    0.0000 C   0  0  0  0  0  0
    2.7850    0.4498    0.0000 N   0  0  0  0  0  0
   -0.3329   -2.2501    0.0000 C   0  0  0  0  0  0
    0.4470   -2.7001    0.0000 C   0  0  0  0  0  0
    1.2260   -2.2501    0.0000 N   0  0  0  0  0  0
    2.0060   -2.7001    0.0000 C   0  0  0  0  0  0
    2.7850   -2.2501    0.0000 C   0  0  0  0  0  0
    2.7850   -1.3501    0.0000 C   0  0  0  0  0  0
    2.0060    1.7998    0.0000 C   0  0  0  0  0  0
    2.0040    2.7008    0.0000 C   0  0  0  0  0  0
    1.2250    3.1508    0.0000 C   0  0  0  0  0  0
    0.4450    2.7008    0.0000 C   0  0  0  0  0  0
   -1.1119   -0.9001    0.0000 C   0  0  0  0  0  0
   -1.8909   -1.3501    0.0000 C   0  0  0  0  0  0
   -1.8909   -2.2501    0.0000 C   0  0  0  0  0  0
   -1.1119   -2.7001    0.0000 C   0  0  0  0  0  0
    3.5649   -2.7001    0.0000 C   0  0  0  0  0  0
    4.3440   -2.2501    0.0000 C   0  0  0  0  0  0
    4.3440   -1.3501    0.0000 C   0  0  0  0  0  0
    3.5640   -0.9001    0.0000 C   0  0  0  0  0  0
    2.0060   -0.9001    0.0000 O   0  0  0  0  0  0
    1.2260    0.4498    0.0000 O   0  0  0  0  0  0
    0.4470   -0.9001    0.0000 O   0  0  0  0  0  0
   -2.6959   -2.7001    0.0000 C   0  0  0  0  0  0
    5.0930   -2.7001    0.0000 C   0  0  0  0  0  0
    1.2250    4.0208    0.0000 C   0  0  0  0  0  0
    3.5640    0.8998    0.0000 C   0  0  0  0  0  0
   -1.1149    0.8978    0.0000 C   0  0  0  0  0  0
    1.2260   -3.1501    0.0000 C   0  0  0  0  0  0
    4.3460    0.8998    0.0000 C   0  0  0  0  0  0
    4.7959    1.6792    0.0000 O   0  0  0  0  0  0
    4.7959    0.1204    0.0000 O   0  0  0  0  0  0
    5.6959    0.1204    0.0000 C   0  0  0  0  0  0
    2.0060   -3.6001    0.0000 C   0  0  0  0  0  0
    2.7852   -3.1498    0.0000 O   0  0  0  0  0  0
    2.0062   -4.5001    0.0000 O   0  0  0  0  0  0
    2.7858   -4.9498    0.0000 C   0  0  0  0  0  0
   -1.9949    0.8978    0.0000 C   0  0  0  0  0  0
   -2.4449    1.6772    0.0000 O   0  0  0  0  0  0
   -2.4450    0.1184    0.0000 O   0  0  0  0  0  0
   -3.3450    0.1184    0.0000 C   0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 34 37  1  0  0  0  0
 35 45  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  STY  8   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP   7 SUP   8 SUP
M  STY  1   9 SUP
M  SAL   1  1  29
M  SBL   1  1   5
M  SMT   1 OH
M  SBV   1   5   -0.0009    0.9010
M  SAL   2  1  30
M  SBL   2  1  14
M  SMT   2 OH
M  SBV   2  14   -0.7799   -0.4499
M  SAL   3  1  28
M  SBL   3  1  27
M  SMT   3 HO
M  SBV   3  27    0.7790   -0.4499
M  SAL   4  1  31
M  SBL   4  1  35
M  SMT   4 H3C
M  SBV   4  35    0.8050    0.4499
M  SAL   5  1  32
M  SBL   5  1  38
M  SMT   5 CH3
M  SBV   5  38   -0.7490    0.4499
M  SAL   6  1  33
M  SBL   6  1  31
M  SMT   6 CH3
M  SBV   6  31    0.0000   -0.8699
M  SAL   7  4  45  46  47  48
M  SBL   7  1  41
M  SMT   7 MeO2C
M  SBV   7  41    0.8799    0.0000
M  SAL   8  4  37  38  39  40
M  SBL   8  1  40
M  SMT   8 CO2Me
M  SBV   8  40   -0.7820    0.0000
M  SAL   9  4  41  42  43  44
M  SBL   9  1  42
M  SMT   9 CO2Me
M  SBV   9  42   -0.7799    0.4499
M  END
>  <NSC>
700323

>  <STRCTYPE>
K

>  <STRC>

$$$$$
700582
  Kekule  10110114002D

 32 34  0  0  0  0              1 V2000
   -0.5170    1.7305    0.0000 S   0  0  0  0  0  0
   -1.0870    1.1605    0.0000 S   0  0  0  0  0  0
   -1.0900    0.3635    0.0000 C   0  0  0  0  0  0
   -0.5170   -0.2094    0.0000 C   0  0  0  0  0  0
    0.2809   -0.2124    0.0000 C   0  0  0  0  0  0
    0.8540    0.3595    0.0000 C   0  0  0  0  0  0
    0.8540    1.1605    0.0000 S   0  0  0  0  0  0
    0.2840    1.7305    0.0000 S   0  0  0  0  0  0
   -1.8109   -0.0044    0.0000 N   0  0  0  0  0  0
   -1.6849   -0.8045    0.0000 C   0  0  0  0  0  0
   -0.8849   -0.9315    0.0000 N   0  0  0  0  0  0
    0.6490   -0.9345    0.0000 N   0  0  0  0  0  0
    1.4490   -0.8075    0.0000 C   0  0  0  0  0  0
    1.5749   -0.0074    0.0000 N   0  0  0  0  0  0
   -0.5170   -1.6524    0.0000 C   0  0  0  0  0  0
   -0.9580   -2.3324    0.0000 C   0  0  0  0  0  0
   -1.6870   -2.3194    0.0000 C   0  0  0  0  0  0
   -2.2569   -1.3774    0.0000 S   0  0  0  0  0  0
   -2.5330    0.3635    0.0000 C   0  0  0  0  0  0
   -3.2120   -0.0785    0.0000 C   0  0  0  0  0  0
   -3.9340    0.2895    0.0000 C   0  0  0  0  0  0
   -4.6129   -0.1514    0.0000 C   0  0  0  0  0  0
    0.2809   -1.6565    0.0000 C   0  0  0  0  0  0
    0.7029   -2.3474    0.0000 C   0  0  0  0  0  0
    1.5129   -2.3274    0.0000 C   0  0  0  0  0  0
   -2.1039   -3.0145    0.0000 C   0  0  0  0  0  0
    1.9340   -3.0195    0.0000 C   0  0  0  0  0  0
    2.2970    0.3605    0.0000 C   0  0  0  0  0  0
    2.9759   -0.0814    0.0000 C   0  0  0  0  0  0
    3.6979    0.2864    0.0000 C   0  0  0  0  0  0
    4.3769   -0.1544    0.0000 C   0  0  0  0  0  0
    2.0209   -1.3804    0.0000 S   0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <NSC>
700582

>  <STRCTYPE>
K

>  <STRC>

$$$$$
