Dataset (1)
 OpenBabel02101614293D

 56 58  0  0  0  0  0  0  0  0999 V2000
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 27 56  1  0  0  0  0
M  END
$$$$
Dataset (2)
 OpenBabel02101614293D

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.2605   -2.2039    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2669   -0.6923   -2.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
Dataset (3)
 OpenBabel02101614293D

 66 68  0  0  0  0  0  0  0  0999 V2000
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    5.0246   -0.5661    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -2.8744   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.0630   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    0.9785   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.0456   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260    0.7515    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410   -0.7568   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.7176   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.1978   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.8363   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.5016   -6.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -0.7611   -6.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.7617   -4.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698   -2.3271    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032   -1.3745    5.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308    0.6597    5.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    1.1441    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.5552   -5.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    5.3285   -4.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    4.1638   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    4.1807   -4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    4.4671   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    3.2923   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    2.7487   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558   -4.0612    4.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236   -4.4272    3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -5.8866    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   -5.4851    4.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335   -7.7059    4.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -6.9838    3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -6.5737    5.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  1  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 13  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 19  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
$$$$
Dataset (4)
 OpenBabel02101614293D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -1.6641    4.3149    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    4.9144    4.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2256    5.4695    5.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2362    6.6342    5.9467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7421    6.2031    5.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    5.5283    4.2227 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    4.8047    4.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    6.7005    3.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    5.9330    5.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    7.1387    7.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    3.8507    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    8.4052    7.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    8.8291    9.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    9.7453    9.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   10.2171   10.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    9.7229   11.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    8.7901   11.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    8.3461   10.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    3.3868    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    2.2338    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    1.8887    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    2.6775   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    3.7811   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174    4.1411    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   11.2118   10.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   12.5480    9.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   10.6238   10.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.7378    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.1941    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.1334   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.7131   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.3704   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.4333    4.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    4.0326    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    5.7595    3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    4.6415    6.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    7.4478    5.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    7.0503    6.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    5.4465    6.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    6.0959    6.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    6.4145    7.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    4.2742    3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.9995    4.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    8.2837    7.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    9.1847    6.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   10.0773    8.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   10.0347   12.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    8.4346   12.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    7.6728   10.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    1.6602    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    2.4504   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    4.3298   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    4.9653    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   11.4650   11.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   13.2918    9.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   12.4122    8.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   12.9416   10.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131   11.3286   10.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   10.4115    8.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362    9.6977   10.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.0074    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    0.2569   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.4052   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.5686    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    1.4486   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    1.2231    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.0900   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.1026    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.8853   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 13  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 19  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
$$$$
Dataset (5)
 OpenBabel02101614293D

 60 62  0  0  0  0  0  0  0  0999 V2000
    7.1517   -2.0760    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -0.5669    1.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9100   -0.3351   -0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4683   -0.7667   -0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2069   -2.2846   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -2.7697    1.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -4.3659    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -2.1339    1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595    1.0541   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -0.3976   -2.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   -0.0019    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.4404   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.0942   -4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.4392   -4.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.9472   -5.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    1.0685   -6.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.2653   -6.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -0.7483   -5.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529   -0.1253    2.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -1.2426    3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8326   -1.4292    4.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -0.4604    5.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    0.6765    5.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    0.8368    3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    3.3664   -6.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    4.3833   -5.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    3.6730   -5.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -2.9850    5.4288 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   -0.6318    7.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -0.1067    7.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -2.6466    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -2.2273    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -0.0243    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -0.8707   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.2083   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9840    1.1209   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -1.0362   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288   -0.5193    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281    1.0522    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.4681   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    0.1400   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.0554   -3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.3889   -7.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.8895   -7.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226   -1.7263   -5.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245   -1.9534    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    1.3863    5.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    1.6561    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    3.5276   -7.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    5.3962   -5.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    4.3563   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    4.1591   -5.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6725   -5.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    3.6264   -4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    2.9545   -5.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420   -0.2947    8.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855   -0.6020    7.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7924    0.9722    7.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  1  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 13  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 49  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$
Dataset (6)
 OpenBabel02101614293D

 57 59  0  0  0  0  0  0  0  0999 V2000
    7.8575   -2.5199    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -0.9799    0.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0452   -0.6203   -0.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5422   -1.0722   -0.7019 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3789   -2.6143   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -3.2433    0.9194 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -4.8431    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -2.7559    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.7968   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -0.5840   -1.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -0.3858    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.6725   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.0352   -3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.3012   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.9063   -4.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.1361   -5.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.1902   -5.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -0.7711   -4.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521   -0.6093    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122   -1.7203    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3601   -2.0092    3.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770   -1.1764    4.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -0.0322    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    0.2492    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    3.3179   -4.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    4.3377   -4.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    3.4989   -3.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593   -1.4829    5.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -3.0004    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -2.7602    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -0.5319    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859   -1.0701   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.6047    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -2.9003   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.0979   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.9497   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253   -1.1324   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378   -0.8243   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    0.6902    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.7199   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.1979   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.8363   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    1.5332   -6.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.7338   -6.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.7412   -4.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211   -2.3490    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9547   -2.8334    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904    0.5905    5.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312    1.0795    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    3.5704   -5.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    5.3602   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    4.2106   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.2055   -4.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.5057   -3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    3.3475   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    2.7828   -3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8495   -2.0228    6.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  1  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 13  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 19  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
$$$$
Dataset (7)
 OpenBabel02101614293D

 70 73  0  0  0  0  0  0  0  0999 V2000
    7.8469   -2.4743    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9331    0.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0105   -0.5916   -0.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5113   -1.0609   -0.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3638   -2.6066   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -3.2239    0.9028 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -4.8219    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -2.7452    2.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.8238   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.5670   -1.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262   -0.3225    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.6789   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.0443   -3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.2966   -3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    1.8963   -4.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.1245   -5.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -0.1988   -5.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.7772   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9196   -0.5591    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215   -1.7098    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283   -2.0470    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -1.1702    4.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2586    0.0155    4.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    0.3148    3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    3.3088   -4.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    4.3230   -4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    3.4801   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354   -1.4473    5.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2929   -3.2568    4.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641   -5.6874    3.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097   -5.7059    3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -4.4996    3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378   -3.2622    3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0179   -4.4615    4.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4867   -4.4115    4.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517   -2.9544    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -2.7104    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.4854    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -1.0504   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -0.5966    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -2.9069   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -3.0843   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315    0.9585   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -1.0906   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154   -0.7418   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839    0.7553    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.7249   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.2067   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    1.8391   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.5219   -6.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.7402   -6.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.7441   -4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091   -2.3285    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993    0.6535    5.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666    1.1674    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    3.5716   -5.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    5.3458   -4.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    4.1911   -3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    4.1963   -4.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    4.4877   -3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    3.3212   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    2.7648   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148   -2.1257    6.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7634   -2.3650    4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8721   -6.5726    3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -6.5982    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160   -4.5309    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 41  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 12  1  0  0  0  0
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 11 19  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 50  1  0  0  0  0
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 18 13  1  0  0  0  0
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 29 34  1  0  0  0  0
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 33 29  2  0  0  0  0
 34 35  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
$$$$
Dataset (8)
 OpenBabel02101614293D

 61 63  0  0  0  0  0  0  0  0999 V2000
    7.8496   -2.4690    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -0.9261    0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5267   -1.0296   -0.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3648   -2.5735   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -3.2093    0.8919 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -4.8080    0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -2.7428    2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    0.8344   -0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.5241   -1.9493 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -0.3311    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.6634   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.0493   -3.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.2905   -3.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.8802   -4.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.1013   -5.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7679   -1.7228    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2724   -2.0799    3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2853   -0.0352    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    0.2745    3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    3.2877   -4.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.2956   -4.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    3.4484   -3.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9845   -3.3695    3.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4992   -1.4932    5.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493   -4.3485    4.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -2.9474    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -2.7090    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4693    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -1.0424   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.5688    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.8693   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -3.0554   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.9780   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.0093   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   -0.7559   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389    0.7481    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.7125   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.1885   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    1.8397   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5483   -5.1921    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
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 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
$$$$
Dataset (9)
 OpenBabel02101614293D

 64 66  0  0  0  0  0  0  0  0999 V2000
    7.8618   -2.4718    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -0.9296    0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0340   -0.5863   -0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5305   -1.0466   -0.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3758   -2.5931   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -3.2150    0.9076 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -4.8131    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -2.7403    2.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770    0.8272   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -0.5472   -1.9567 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583   -0.3333    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -0.6739   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.0481   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.2923   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.8885   -4.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.1146   -5.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.2083   -5.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.7870   -4.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9431   -0.5550    2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655   -1.6912    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   -2.0582    3.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0450   -1.2170    4.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801   -0.0233    4.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    0.3174    3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 13  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 50  1  0  0  0  0
 24 19  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
$$$$
Dataset (10)
 OpenBabel02101614293D

 69 71  0  0  0  0  0  0  0  0999 V2000
    7.8572   -2.4575    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -0.9161    0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0284   -0.5744   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5260   -1.0346   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3709   -2.5807   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970   -3.2054    0.8959 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -4.8035    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.7406    2.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    0.8381   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.5306   -1.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2437   -0.3043    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.6685   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.0498   -3.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.2889   -3.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.8823   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    1.1055   -5.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.2168   -5.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -0.7936   -4.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -0.5421    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7695   -1.6752    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764   -2.0309    3.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0295   -1.1612    4.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706    0.0093    4.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.3095    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    3.2913   -4.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    4.3025   -4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    3.4566   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   -3.3265    3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4974   -1.4271    5.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292   -4.4726    4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408   -5.8412    4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7856   -6.9717    4.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -0.4647    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -0.5708    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   -2.9407    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781   -2.6934    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570   -1.0355   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -2.8802   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -3.0629   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    0.9761   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.0327   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290   -0.7267   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    0.7744    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.7203   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.1938   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8385   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.4980   -6.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -0.7597   -6.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.7603   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   -2.2758    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1035    0.6402    5.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1418    1.1488    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    3.5533   -5.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    5.3276   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    4.1598   -3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    4.1797   -4.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    4.4647   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    3.2867   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    2.7472   -3.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948   -3.6095    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -3.2158    4.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -2.0574    6.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560   -4.5848    3.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -4.1984    5.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2050   -6.1390    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5284   -5.7368    5.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451   -7.9006    4.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -7.1366    3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3145   -6.7192    5.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  1  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 13  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 51  1  0  0  0  0
 24 19  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
$$$$
Dataset (11)
 OpenBabel02101614293D

 66 68  0  0  0  0  0  0  0  0999 V2000
    7.8598   -2.4632    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -0.9227    0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0232   -0.5810   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5231   -1.0481   -0.6998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3745   -2.5940   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972   -3.2100    0.9103 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -4.8079    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -2.7438    2.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    0.8330   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -0.5532   -1.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391   -0.3114    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -0.6715   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.0468   -3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.2920   -3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    1.8919   -4.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    1.1178   -5.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.2058   -5.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -0.7845   -4.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523   -0.5701    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -1.7213    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924   -2.0922    3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -1.1547    4.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2373    0.0599    4.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7196    0.3044    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    3.3041   -4.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    4.3181   -4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    3.4749   -3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0202   -3.3663    3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4151   -1.3361    5.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536   -4.5086    4.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531   -5.8747    4.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -2.9448    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -2.6932    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295   -0.4770    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -1.0386   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.5871    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -2.8939   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.0713   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9704   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -1.0758   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8188   -0.7139   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1840    0.7684    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -1.7184   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.2010   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.8363   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    1.5145   -6.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.7472   -6.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -1.7513   -4.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -2.2758    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    0.7043    5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    1.1431    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    3.5634   -5.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    5.3414   -4.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    4.1828   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    4.1905   -4.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    4.4819   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    3.3126   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    2.7611   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5387   -3.6475    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7785   -3.2369    4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9707   -2.1609    6.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2810   -4.6225    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658   -4.2425    5.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5245   -5.8063    5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -6.6265    4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -6.2001    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  1  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 25  1  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 19  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
$$$$
Dataset (12)
 OpenBabel02101614293D

 63 65  0  0  0  0  0  0  0  0999 V2000
    7.8599   -2.4785    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -0.9361    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0306   -0.5872   -0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5298   -1.0540   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762   -2.5999   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -3.2206    0.9108 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -4.8189    0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -2.7454    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    0.8286   -0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.5621   -1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484   -0.3314    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -0.6764   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.0500   -3.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    1.2902   -3.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.8948   -4.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    1.1208   -5.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.2034   -5.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -0.7836   -4.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502   -0.5734    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -1.7167    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -2.0702    3.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349   -1.1943    4.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924   -0.0143    4.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.2864    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    3.3089   -4.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    4.3247   -4.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    3.4805   -3.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9817   -3.3684    3.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4948   -1.4684    5.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -4.4864    4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593   -2.9656    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -2.7144    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -0.4888    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694   -1.0455   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.5893    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -2.8939   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -3.0807   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    0.9636   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -1.0897   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    0.7473    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -0.7535   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.7216   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.2041   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.8347   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.5149   -6.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.7483   -6.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.7507   -4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483   -2.3298    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    0.6173    5.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1747    1.1306    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    3.5686   -5.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    5.3481   -4.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    4.1926   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    4.1953   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    4.4870   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    3.3204   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    2.7655   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7551   -3.2773    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -3.6667    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349   -2.0836    6.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -5.4326    4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250   -4.6155    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5217   -4.2408    5.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  1  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 13  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 49  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
$$$$
Dataset (13)
 OpenBabel02101614293D

 57 59  0  0  0  0  0  0  0  0999 V2000
    7.2661   -2.1846    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -0.6790    0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9072   -0.4911   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4865   -1.0140   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3200   -2.5450   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -2.9775    0.9992 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004   -4.5665    1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -2.3961    1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    0.8972   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.6807   -2.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -0.0316    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.8545   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.3796   -4.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    0.9301   -4.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    1.3888   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.4976   -6.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -0.8018   -6.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.2364   -5.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425   -0.0986    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   -1.1630    3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -1.3167    4.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843   -0.3718    5.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.7324    5.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    0.8644    3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    2.7744   -6.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    3.8627   -5.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    3.0004   -5.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896   -2.7888    5.4257 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3890   -0.5121    6.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636   -2.7231    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -2.3032    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.1701    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -1.0077   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.4861   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.8707   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.0958   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.9324   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -1.2772   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350   -0.5248    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    1.0184    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.9068   -2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.3189   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    1.5617   -3.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.7895   -7.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -1.4302   -7.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -2.1856   -5.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1258   -1.8555    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904    1.4339    5.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    1.6622    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.9136   -7.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    4.8554   -6.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.8538   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    3.6932   -6.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    3.9752   -5.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.9639   -4.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.2312   -6.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190   -1.0650    7.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  1  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 13  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 48  1  0  0  0  0
 24 19  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
$$$$
Dataset (14)
 OpenBabel02101614293D

 64 66  0  0  0  0  0  0  0  0999 V2000
   10.7282    1.8804    6.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    2.6213    6.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9930    3.7491    7.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0543    4.8848    7.7357 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3802    4.3732    8.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864    3.0665    7.2956 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3384    8.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5712    3.7060    5.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.3602    7.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795    5.9537    8.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004    1.5767    6.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    7.3145    8.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    8.2864    9.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080    9.3066    8.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   10.2497    9.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576   10.1464   10.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    9.1308   11.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3180    8.2079   10.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    0.6615    5.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402   -0.7143    5.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0645   -1.5770    4.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300   -1.0608    2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    0.3140    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.1650    3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589   11.3199    8.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   12.2637    7.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   10.7172    7.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -3.3775    4.5695 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1753   -1.8167    1.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -2.8357    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743   -3.2053    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832   -3.3709    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -4.3831   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364    1.3438    7.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641    1.1639    6.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    3.1175    5.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    3.2960    8.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699    5.3063    6.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    5.1763    8.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938    3.9595    9.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    5.0097    7.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090    5.6680    9.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    2.0840    6.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321    1.0037    7.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949    7.3250    8.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    7.6028    7.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    9.3600    7.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   10.8086   11.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411    9.0636   12.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8682    7.4792   11.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -1.0986    6.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    0.6982    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.1559    3.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178   11.9599    9.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105   13.0930    7.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   11.7366    7.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   12.6777    8.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   11.5147    7.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   10.1148    7.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   10.0861    8.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -3.0116   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -3.9121   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -5.0403   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -4.9807    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 38  1  6  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 11 19  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 13  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  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 52  1  0  0  0  0
 24 19  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  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
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
$$$$
Dataset (15)
 OpenBabel02101614293D

 78 81  0  0  0  0  0  0  0  0999 V2000
    7.0113   -2.1593    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -1.1078    2.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1685   -0.4040    1.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3421   -1.3586    0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2355   -2.3661   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -3.3640    0.5168 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -4.2887   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -4.2642    1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.4991    1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.5486   -0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -0.0594    3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -1.2208   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.2731   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    0.2204   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.0876   -2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.4505   -3.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.9865   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    0.1348   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086   -0.6569    4.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -0.9780    5.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.6335    6.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -1.9438    6.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.5862    5.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -0.9434    4.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.6110   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    2.5375   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.4740   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718   -1.9684    7.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624   -2.5696    7.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -3.4620    7.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6888   -4.0356    7.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -3.9124    6.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -3.6671    9.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -3.8590    8.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -4.2736    5.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.3947    5.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -5.9117    3.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -4.3242    6.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -1.6606    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   -2.7228    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -1.6414    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    0.1919    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -1.9196    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.0467   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.8330   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.9580    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.2515   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    0.4662    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.7060    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.0479   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -1.6467   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.0582   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    2.0574   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.2642   -5.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.1972   -3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -0.7484    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -1.7949    5.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3264   -0.6642    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    2.2358   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    2.9893   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.9817   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    3.3449   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.8973   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.1472   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -0.1621   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3509    7.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -1.6885    8.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250   -2.6734    7.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973   -4.1099    7.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -4.5636    9.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -2.8110    9.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.6165    4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -3.4036    4.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -5.0233    5.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -6.2328    5.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069   -5.1036    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -6.7078    4.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.3100    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 42  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 43  1  1  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 47  1  0  0  0  0
 11 19  1  0  0  0  0
 11 48  1  0  0  0  0
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 12 50  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  2  0  0  0  0
 17 54  1  0  0  0  0
 18 13  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 28  1  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 57  1  0  0  0  0
 24 19  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 33  1  0  0  0  0
 30 69  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 38  2  0  0  0  0
 32 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
$$$$
Dataset (16)
 OpenBabel02101614293D

 56 57  0  0  0  0  0  0  0  0999 V2000
    5.0010    4.1496    4.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2745    2.9190    3.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2413    2.9441    1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    1.7079    3.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    3.9924    1.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    5.3412    3.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    4.1761   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    5.3630   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    5.2555   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    6.3709   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    7.6157   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    7.7428   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    6.6227   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    6.5157    3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    6.6802    3.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8274    5.2339    6.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    7.4362    7.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2362    5.3489    6.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890    6.4877    6.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    7.5321    7.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    8.4089    7.8123 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    6.5776    6.6095 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2471    2.8675    3.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    3.1174    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7681    1.6366    4.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    3.7240    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5237    6.5370    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    5.3160   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0648    6.2323    6.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    4.6036    5.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    8.3647    7.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1 29  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  1  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 40  1  0  0  0  0
 13  8  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 21  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
$$$$
Dataset (17)
 OpenBabel02101614293D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.1769   -3.5475   -4.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -2.3739   -4.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289   -2.2896   -3.4998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714   -2.0085   -1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0996   -3.1552   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -3.4369   -2.2569 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -4.7960   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.1975   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.2528   -3.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -1.8021   -1.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.5035   -5.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.2726    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -1.1031    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.1559    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    0.3238    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -0.7645    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -2.0271    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -2.1993    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.4740   -6.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -3.6727   -7.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -3.6429   -7.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -2.4098   -8.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.2135   -8.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -1.2443   -7.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6642   -2.3626   -9.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3166   -3.4310   -6.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4949   -3.1266    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3574   -2.3451   -8.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  1  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 19  1  0  0  0  0
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 26 48  1  0  0  0  0
M  END
$$$$
Dataset (18)
 OpenBabel02101614293D

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.6273    3.5589   -5.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.5920   -4.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5028    3.2054   -2.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4934    4.2428   -2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2466    5.0463   -5.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    2.4943   -4.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8807    3.2731    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 43  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
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  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
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 19  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
$$$$
Dataset (19)
 OpenBabel02101614293D

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.7749    6.9493    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    6.5503    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0371    5.6919    1.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4288    4.3310    1.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1317    4.5249    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    5.4837    1.7490 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    5.9325    2.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    4.6066    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    5.3916    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    3.5902    2.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    7.8337   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    2.1445    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.5081    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    0.7385    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    0.0825    3.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    0.2510    5.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    1.0143    5.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    1.6393    5.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    8.5914   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    9.6771   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   10.2977   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    9.8628   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    8.8309   -3.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    8.1964   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -0.7431    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675   -1.4496    3.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    0.1941    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455   -1.8845    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   11.6678   -1.0248 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   10.4152   -3.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    7.6150    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    7.4501    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    5.9216   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    6.2993    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    3.7398    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    3.5677    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    5.0608    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    4.9935    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    4.0576    3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    8.4840    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    7.5510   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.0067    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.6389    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    0.6541    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576   -0.1804    5.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    1.1084    6.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    2.1789    5.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.9987    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    8.5282   -4.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    7.4364   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -2.0294    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -0.7136    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -2.1371    4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -0.3601    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    1.0001    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.6442    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604   -2.5213    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.4880    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -2.5145    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    9.8755   -3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 13  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  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
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$
Dataset (20)
 OpenBabel02101614293D

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.4475    4.0531   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    3.7729   -1.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0629    2.9966   -0.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5591    3.7203    1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6818    3.9633    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    4.9337    1.3663 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    5.0145    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    6.4080    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.8056   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.9385    1.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    3.0203   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    3.6872    2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    2.8839    3.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.1870    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601    2.5122    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    1.4920    3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.1416    4.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    1.8316    3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    3.7800   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    3.4458   -3.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    4.1949   -4.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    5.2779   -4.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.6116   -4.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    4.8732   -3.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    2.8179    2.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1045    3.7373    3.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    3.7504   -4.0284 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    6.0048   -5.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    5.1911    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    3.6720    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.1116    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    4.6759   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    4.7401   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    2.0067    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    4.6930    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    4.5294    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    3.0104    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    2.2789   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.1591    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    2.0489   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    2.8113   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    4.6051    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.9816    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    3.9114    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.0007    4.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    0.3910    5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.5686    4.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    2.6629   -2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    6.4004   -5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    5.1415   -3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    3.4038    4.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    6.6943   -4.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    5.8759    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    5.5145    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    5.2530    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079    4.3304    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    2.6541    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4737    3.9674    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 13  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
$$$$
Dataset (21)
 OpenBabel02101614293D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6664   -2.8585    5.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -1.4652    4.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9865   -1.4241    3.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0376   -1.7356    2.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251   -3.1616    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -3.3718    3.7776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -4.8945    3.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -2.4123    3.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -0.1161    3.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.5671    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.0590    5.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.1872   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -0.9900   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.2861   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.4561   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.6524   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.9271   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -2.0921   -2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.9310    7.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.9522    8.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -1.8602    9.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -0.7235    9.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.3138    8.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.2082    7.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.9894   -3.9180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -3.2613   10.7008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.6170   10.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -3.2622   -3.8923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -3.6184    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.8371    6.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.7295    4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -2.1295    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.0047    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -3.3151    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -3.9182    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.1709    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.4508    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.7944    5.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.1033    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.9636   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.2700   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.0992   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.5329   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -3.0228   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -2.7808    8.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    1.1454    9.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.9693    6.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.0534   10.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  1  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 13  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  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
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 19  1  0  0  0  0
 24 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$
Dataset (22)
 OpenBabel02101614293D

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.0225    7.4203    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    7.0152    0.8971 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0551    5.8132    1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2450    4.4792    1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0097    4.6467    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    5.9896    2.0472 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    6.3518    3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    5.5561    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    5.5145    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    3.4118    2.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    8.2684    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    2.0035    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    1.0295    2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.3143    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -0.6439    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -0.8543    3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.1639    4.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.7698    3.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    9.3710   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   10.4454    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   11.4159   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   11.3426   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   10.3107   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    9.3328   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -1.3867    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -2.4526    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -0.3574    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -2.1664    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    7.8056    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    8.1880    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    6.6770   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    6.1271    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    4.1724    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.7343    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.8884    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    4.8585    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    3.6029    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    8.6332    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    7.9763    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    1.8419    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.8063    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.5021    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -1.5170    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -0.3475    5.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.2531    4.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   10.5126    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   12.1679    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   12.0385   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   10.2670   -3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    8.5847   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.9567    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -1.9830    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -3.2182    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.8587   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    0.1927    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    0.3653   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -2.7468   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -1.4921   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -2.8584    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 13  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  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
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
$$$$
Dataset (23)
 OpenBabel02101614293D

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.7822    6.9348    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    6.5313    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0399    5.6755    1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4331    4.3135    1.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1407    4.5076    2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    5.4721    1.7658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    5.9162    2.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    4.5963    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    5.3838    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    3.5664    2.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    7.8112   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    2.1291    2.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.4968    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    0.7304    2.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.0725    3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    0.2354    5.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.0025    5.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    1.6301    5.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    8.5919   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    8.2268   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    8.9009   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    9.9558   -2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   10.3625   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    9.6893   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -0.7530    2.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -1.4625    3.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    0.1850    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066   -1.8877    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   10.5536   -3.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   11.3488   -1.1767 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    7.6023    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    7.4327    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    5.9071   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    6.2796    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.7244    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    3.5511    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    5.0394    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9873    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    4.0379    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    8.4507    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    7.5253   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    2.0073    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    1.6178    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    0.6510    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -0.2000    5.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.0965    6.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    2.1727    5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    7.4564   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    8.6094   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    9.9905    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -2.0447    3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292   -0.7289    4.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8745   -0.3700    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  6  1  1  0  0  0  0
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  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
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 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
$$$$
Dataset (24)
 OpenBabel02101614293D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    2.1123    6.5347    0.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4307    4.3171    1.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1841    2.1328    2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6802    3.5515    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 61  1  0  0  0  0
M  END
$$$$
Dataset (25)
 OpenBabel02101614293D

 61 63  0  0  0  0  0  0  0  0999 V2000
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 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
$$$$
Dataset (26)
 OpenBabel02101614293D

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.4505    3.7015    5.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    3.5271    4.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2976    2.0756    4.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3360    0.9008    4.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0761    0.8292    4.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.4242    4.9340 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    2.4487    6.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.6784    3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    1.9927    3.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.4019    4.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    4.6435    4.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.5634    3.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -2.7707    3.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -3.1488    2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892   -4.3202    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -5.1086    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -4.7472    4.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -3.5836    4.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    6.0342    4.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    6.7806    5.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    8.0502    5.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    8.6112    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    7.9019    2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    6.6247    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -4.6898    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -6.0536    1.0604 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -4.3275   -0.0263 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -4.0227    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    8.9331    6.7622 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    9.8091    3.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    8.4055    1.7165 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    3.6264    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    4.6654    5.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    3.6637    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    1.9182    5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.0835    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.0730    4.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.5869    5.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.1302    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.6410    5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    4.5252    5.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    4.5058    3.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.8055    3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.3001    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -2.5554    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -5.9535    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -5.3336    5.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -3.3403    5.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    6.3882    6.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    6.1199    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474   -4.2797    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   -4.3662    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -2.9353    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   10.1914    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   10.2880    4.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  6  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 13  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 19  1  0  0  0  0
 24 50  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
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$
Dataset (27)
 OpenBabel02101614293D

 65 67  0  0  0  0  0  0  0  0999 V2000
    0.6316    6.7478    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    5.7733   -0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5369    4.5070   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1077    3.6158    1.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1565    4.3833    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    5.8966    2.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    6.8285    3.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.5077    2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    3.6755   -1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.4096    1.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    6.5391   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.2888    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.1248    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.9834    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -2.1317    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -2.1112    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.0186    2.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.0932    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    7.6540   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    8.9601   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   10.0027   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    9.8143   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    8.4921   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5749   -3.2972    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -4.5137    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.8091   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -3.8533    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3106   11.2041   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   11.2796    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   10.3685    1.0776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   11.1369    0.3493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   12.5273    0.7173 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    7.1728    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    7.5589    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    5.4148   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.8378    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    3.2879    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    3.7736    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    4.6666    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.9883   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.7110    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    5.8396   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    6.9199   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.5978    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.0015    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.9484    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -2.8913    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -1.0351    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.8744    3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    9.1515   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2395   -5.3248   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -4.2174   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -4.9174    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -3.6300   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -2.4015   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0317   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -4.7259   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.1131    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -4.1527    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   10.8523   -3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   11.7891   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 38  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  6  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 11 19  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 13  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  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 53  1  0  0  0  0
 24 19  1  0  0  0  0
 24 54  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
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
$$$$
Dataset (28)
 OpenBabel02101614293D

 70 72  0  0  0  0  0  0  0  0999 V2000
    0.9072    6.9000    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    6.5203    0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1642    5.6573    1.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5581    4.2809    1.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747    4.4574    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    5.4310    1.7085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    5.8742    2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    4.5765    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    5.3990    0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    3.5184    2.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    7.8141   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    2.0912    2.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.4925    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    0.7640    2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    0.1066    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.2397    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9976    5.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.6244    4.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    8.5650   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    9.6062   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   10.1642   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    9.7249   -2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    8.7553   -3.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8901    7.5481   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.9753    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    1.5553    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.7132    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.2096    5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    1.0881    6.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    2.1681    5.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6718    7.4585   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   -1.9548    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -0.6736    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -2.1103    4.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -0.2571    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 38  1  6  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 11 19  1  0  0  0  0
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 13 14  2  0  0  0  0
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 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
$$$$
Dataset (29)
 OpenBabel02101614293D

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.6484   -5.2984    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -4.2495    1.2911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7396   -2.9915    0.6578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8817   -2.1772   -0.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4998   -3.0283   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -4.5483   -1.1118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -5.5580   -2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6344   -0.9584   -0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -4.9417    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.0804   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    1.2410   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.3976   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    3.5593   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    3.5014   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    2.3502   -3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    1.2260   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -6.0793    3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -7.4159    2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -8.4631    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -8.1670    4.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3244   -5.8571    4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    4.7783   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9103    4.3870    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    5.2679   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5513   -5.7151   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -6.1109    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -3.8989    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -3.3266    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -1.8551    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.4881   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -3.2995   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -1.4508    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8222   -5.2936    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -4.2061    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -0.3144   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.4033   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3332    5.7456   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9444  -10.0441    4.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  1  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
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 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
$$$$
Dataset (30)
 OpenBabel02101614293D

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.6480   -5.2990    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -4.2442    1.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -2.9907    0.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8999   -2.1876   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4968   -3.0458   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -4.5577   -1.1116 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -5.5762   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -4.1811   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -2.0824    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -0.9835   -0.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -4.9157    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.0758   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.2511   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    2.4124   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.5696   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    3.5046   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5731   -8.3825    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -8.1081    4.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -6.8136    4.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4316   -9.7349    2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253  -10.2176    3.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 35  1  6  0  0  0
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  4 10  1  0  0  0  0
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  5 38  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
$$$$
Dataset (31)
 OpenBabel02101614293D

 71 74  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0  0  0  0
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 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
$$$$
Dataset (32)
 OpenBabel02101614293D

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6571   -5.2856    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -4.2247    1.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7761   -2.9758    0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9018   -2.1758   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5001   -3.0310   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -4.5477   -1.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0861   -2.0419    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.9632   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -4.9035    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 63  1  0  0  0  0
M  END
$$$$
Dataset (33)
 OpenBabel02101614293D

 69 72  0  0  0  0  0  0  0  0999 V2000
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 33 69  1  0  0  0  0
M  END
$$$$
Dataset (34)
 OpenBabel02101614293D

 69 72  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 22  1  0  0  0  0
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 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
$$$$
Dataset (35)
 OpenBabel02101614293D

 69 72  0  0  0  0  0  0  0  0999 V2000
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   -0.3449   -4.5273   -1.0940 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4186   -1.2231   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -4.1228    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4807   -0.3176   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 32 67  1  0  0  0  0
 33  1  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
$$$$
Dataset (36)
 OpenBabel02101614293D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.6505    6.7200    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    5.7304   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1058    3.5958    1.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1621    4.3760    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    5.8943    2.3461 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    6.8564    3.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    5.5232    2.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    3.6308   -1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    2.3859    1.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    6.4891   -1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    1.2755    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.1149    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 54  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
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 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 22  1  0  0  0  0
 31 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
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 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 29  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
$$$$
Dataset (37)
 OpenBabel02101614293D

 72 76  0  0  0  0  0  0  0  0999 V2000
    0.7928    6.4727    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    6.3127    0.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1524    5.4572    1.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6637    3.9842    1.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2796    3.9199    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    4.8574    1.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    5.0597    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    4.1009   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    5.4073    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.2583    2.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    7.7210   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.7815    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8320    0.6916    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    0.0880    3.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5810    3.4970    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    2.8949    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8438    7.6027   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.4845    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5159   -0.3526    5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5731    6.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    1.5593    4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    9.5765    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 39  1  1  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 23 32  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 55  1  0  0  0  0
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 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
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 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 22  1  0  0  0  0
 31 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
$$$$
Dataset (38)
 OpenBabel02101614293D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.5457    6.8586    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    6.4948    0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8157    5.6586    1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2115    4.2770    2.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657    4.4141    2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    5.3480    1.8816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    5.7249    2.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    4.4825    0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    5.4034    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    3.5638    2.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    7.7969    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    2.0861    3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.5026    3.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.7194    3.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.1026    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    0.3140    5.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    1.1083    5.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.7052    5.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4459   -1.3686    4.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6637   -1.8940    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   10.6493   -4.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1307   10.2608   -5.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    9.1124   -5.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   11.2178   -6.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   11.6236   -7.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   12.4211   -8.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0383   -0.1013    5.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.2515    6.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    2.2809    5.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    6.9810   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    8.1396   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   10.1461    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -1.9447    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031   -0.6052    4.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -2.0491    4.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -0.3262    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    1.0473    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    0.6410    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9739   -1.5316    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6762   12.1128   -6.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   10.7235   -7.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   11.8437   -9.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   13.3553   -8.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   12.6621   -8.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   11.6127   -5.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   13.1795   -5.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   12.6280   -6.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 40  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 41  1  6  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 11 19  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  0  0  0  0
 17 52  1  0  0  0  0
 18 13  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  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 19  1  0  0  0  0
 24 56  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
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 22  1  0  0  0  0
 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
$$$$
Dataset (39)
 OpenBabel02101614293D

 67 69  0  0  0  0  0  0  0  0999 V2000
    0.7482    6.9917    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.5463    0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9602    5.6550    1.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2987    4.3124    1.7881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0233    4.5514    2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    5.5654    1.7270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    6.0652    2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    4.7242    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.3372    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    3.5218    2.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    7.8017   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    2.1052    2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.4500    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.6674    2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.0289    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    0.1207    4.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.9171    5.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    1.5787    4.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    8.6055   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    9.6895   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   10.2981   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    9.8209   -2.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    8.7882   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    8.1995   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -0.8758    2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.6197    3.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.0481    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -1.9793    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   10.2969   -3.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    8.3754   -4.6453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   11.3010   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   10.6563   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    7.6623    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    7.4989    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    5.9324   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    6.2477    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    3.7390    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    3.6143    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    5.0676    3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    4.9430    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.9989    3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    7.4853   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    8.4176    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    2.0310    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.5782    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    0.6041    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -0.3443    5.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.0118    6.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    2.1463    5.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    9.9474    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    7.4352   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8052   -2.2153    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -0.9066    4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1636    0.5131    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6731   -2.5889    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    9.9483   -4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   10.9891   -3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   12.0793   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   11.7874   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   11.4219   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    9.8960    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   10.1929   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 13  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  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 19  1  0  0  0  0
 24 51  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
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 22  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
$$$$
Dataset (40)
 OpenBabel02101614293D

 72 74  0  0  0  0  0  0  0  0999 V2000
    0.4537    6.6953    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    6.3721    0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7459    5.5083    1.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1685    4.1039    1.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8327    4.1909    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    5.1527    1.4496 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    5.4783    2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    4.3162    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.2771    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    3.3502    2.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    7.6985   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.8717    2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    1.2431    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.5054    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -0.1626    3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   -0.0538    4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.7015    5.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    1.3515    4.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    8.4820   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    7.9801   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    8.7863   -3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   10.1239   -3.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   10.6047   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    9.7525   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -0.9388    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5379    8.2581   -5.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1544    0.4558    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -0.5225    5.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5216    1.8948    5.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3530   -2.6305    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 39  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 40  1  6  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 11 19  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 51  1  0  0  0  0
 18 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  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
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 25 28  1  0  0  0  0
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 27 58  1  0  0  0  0
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 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 22  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
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 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
$$$$
Dataset (41)
 OpenBabel02101614293D

 80 82  0  0  0  0  0  0  0  0999 V2000
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    1.6793    6.1898    0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0286    3.8267    1.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6971    3.8383    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    4.8501    1.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    5.1300    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8655    5.1194    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    3.0291    1.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    7.5644   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.5584    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    0.8983    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8269    8.4088   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9086   10.6028   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2575   -1.2047    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3329   12.3094   -6.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   13.3205   -6.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4559   13.9399   -4.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6793    7.1885   -5.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0652   -2.4622    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8375   -2.7347    3.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -0.6436    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.6052    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994    0.3354    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -2.8447    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -1.8301   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -2.9883    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   11.9873   -4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   12.8281   -6.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8563    6.3047   -4.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
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 10 12  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
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 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 22  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
$$$$
Dataset (42)
 OpenBabel02101614293D

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.5591    6.9806    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    6.6102    0.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    5.8506    0.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5296    4.4879    1.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8308    4.6657    3.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    5.5134    2.8665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    5.9613    4.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8614    3.8354    1.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    7.8947   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    2.4095    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.8787    2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    1.1238    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    0.5560    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.8040    2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    1.5650    3.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.0992    3.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    8.5475   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 11  1  0  0  0  0
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  4 10  1  0  0  0  0
  4 41  1  6  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
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  6  1  1  0  0  0  0
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  6  8  2  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 50  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
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 23 30  1  0  0  0  0
 24 19  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 29 22  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
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 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
$$$$
Dataset (43)
 OpenBabel02101614293D

 77 80  0  0  0  0  0  0  0  0999 V2000
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    2.0915    4.2669    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0763    3.4902    2.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    7.7596   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    2.0459    2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    1.3600    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9836    1.4855    4.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    8.5914   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    8.2400   -2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    8.9710   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   10.1329   -2.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   10.4985   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    9.7397   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -1.0284    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6616   -0.1291    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -2.1376    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   10.9581   -3.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   11.5527   -1.1638 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    8.5414   -4.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    9.3703   -5.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    6.9463   -5.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    8.6662   -5.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   10.6228   -5.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   10.9111   -6.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    9.9017   -7.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    9.0171   -6.8294 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9472    8.3708    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 77  1  0  0  0  0
 38 32  2  0  0  0  0
M  END
$$$$
Dataset (44)
 OpenBabel02101614293D

 77 80  0  0  0  0  0  0  0  0999 V2000
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 37 77  1  0  0  0  0
 38 32  1  0  0  0  0
M  END
$$$$
Dataset (45)
 OpenBabel02101614293D

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.5731    6.9572    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 32  2  0  0  0  0
 38 77  1  0  0  0  0
M  END
$$$$
Dataset (46)
 OpenBabel02101614293D

 79 81  0  0  0  0  0  0  0  0999 V2000
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 29 22  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
$$$$
Dataset (47)
 OpenBabel02101614293D

 80 82  0  0  0  0  0  0  0  0999 V2000
    6.1721   -2.5069    3.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 19  1  0  0  0  0
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 15 25  1  0  0  0  0
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 29 22  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 73  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 79  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
$$$$
Dataset (48)
 OpenBabel02101614293D

 83 85  0  0  0  0  0  0  0  0999 V2000
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 29 22  1  0  0  0  0
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 29 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
$$$$
Dataset (49)
 OpenBabel02101614293D

 69 71  0  0  0  0  0  0  0  0999 V2000
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   -4.1795   -3.0145    5.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5549    0.7122    4.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
$$$$
Dataset (50)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
Dataset (51)
 OpenBabel02101614293D

 68 70  0  0  0  0  0  0  0  0999 V2000
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 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
$$$$
Dataset (52)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
$$$$
Dataset (53)
 OpenBabel02101614293D

 68 70  0  0  0  0  0  0  0  0999 V2000
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   -2.7584   -1.3522    5.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.8083    4.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -3.0729    4.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -0.0633    5.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
$$$$
Dataset (54)
 OpenBabel02101614293D

 72 75  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 35 30  1  0  0  0  0
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 35 72  1  0  0  0  0
M  END
$$$$
Dataset (55)
 OpenBabel02101614293D

 70 73  0  0  0  0  0  0  0  0999 V2000
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   -3.9675   -3.3619    4.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
$$$$
Dataset (56)
 OpenBabel02101614293D

 62 64  0  0  0  0  0  0  0  0999 V2000
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 30 62  1  0  0  0  0
M  END
$$$$
Dataset (57)
 OpenBabel02101614293D

 68 70  0  0  0  0  0  0  0  0999 V2000
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  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3 35  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
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  6 29  1  0  0  0  0
  7 37  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 41  1  6  0  0  0
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 13  8  1  0  0  0  0
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 29 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
$$$$
Dataset (58)
 OpenBabel02101614293D

 68 70  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
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 13  8  1  0  0  0  0
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 26 63  1  0  0  0  0
 29 32  1  0  0  0  0
 30 64  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
$$$$
Dataset (59)
 OpenBabel02101614293D

 68 70  0  0  0  0  0  0  0  0999 V2000
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   -2.5382   -4.4789    7.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1757   -2.8872    4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -2.4638    3.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4769   -0.2776    5.9393 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
Dataset (60)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 34 37  1  0  0  0  0
M  END
$$$$
Dataset (61)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
$$$$
Dataset (62)
 OpenBabel02101614293D

 72 74  0  0  0  0  0  0  0  0999 V2000
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 35 72  1  0  0  0  0
M  END
$$$$
Dataset (63)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 34 71  1  0  0  0  0
M  END
$$$$
Dataset (64)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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 34 37  1  0  0  0  0
M  END
$$$$
Dataset (65)
 OpenBabel02101614293D

 78 80  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
Dataset (66)
 OpenBabel02101614293D

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M  END
$$$$
Dataset (67)
 OpenBabel02101614293D

 82 84  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
Dataset (68)
 OpenBabel02101614293D

 70 72  0  0  0  0  0  0  0  0999 V2000
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    3.8712    3.7312    6.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6914    7.1328   -9.6005 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    8.9898  -10.3642 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 35  1  0  0  0  0
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  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 30 58  1  0  0  0  0
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 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
$$$$
Dataset (69)
 OpenBabel02101614293D

 69 71  0  0  0  0  0  0  0  0999 V2000
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    9.0749   -0.3980   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807   -2.3586    8.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1246    1.5431    9.1163 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5951   -0.0484    9.4885 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0877    0.6488    5.2555 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
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 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
$$$$
Dataset (70)
 OpenBabel02101614293D

 72 74  0  0  0  0  0  0  0  0999 V2000
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    8.4417    5.1185   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0886    6.2022    0.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8167    7.1108    1.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4154    6.4545    0.8489 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
$$$$
Dataset (71)
 OpenBabel02101614293D

 70 73  0  0  0  0  0  0  0  0999 V2000
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 35 70  1  0  0  0  0
M  END
$$$$
Dataset (72)
 OpenBabel02101614293D

 63 65  0  0  0  0  0  0  0  0999 V2000
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 60 63  1  0  0  0  0
M  END
$$$$
Dataset (73)
 OpenBabel02101614293D

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
Dataset (74)
 OpenBabel02101614293D

 70 72  0  0  0  0  0  0  0  0999 V2000
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   -5.9330    8.6581    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517   10.2206    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    1.8198    5.4961 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    0.8152    4.2200 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    0.2649    4.0375 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    2.9724    4.3566 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    2.6684    2.1660 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.9357    3.5026 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  1  1  0  0  0  0
  6 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 39  1  1  0  0  0
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 13  8  1  0  0  0  0
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 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
$$$$
