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ZINC00000018
  corina  01250617553D 1   1.00000     0.00000 
CORINA 3.20 0003  11.05.2005
 30 30  0  0  1  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC00404827
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CORINA 3.20 0003  11.05.2005
 30 30  0  0  0  0  0  0  0  0999 V2000
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$$$$
ZINC00388195
  corina  01250617563D 1   1.00000     0.00000278333
CORINA 3.20 0003  11.05.2005
 30 31  0  0  0  0  0  0  0  0999 V2000
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$$$$
ZINC01683485
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CORINA 3.20 0003  11.05.2005
 44 44  0  0  1  0  0  0  0  0999 V2000
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 21 44  1  0  0  0  0
M  CHG  6   7   1  11  -1  15  -1  16   1  20  -1  24  -1
M  END
$$$$
ZINC02262237
  corina  01250617563D 1   1.00000     0.00000123179
CORINA 3.20 0003  11.05.2005
 47 49  0  0  0  0  0  0  0  0999 V2000
    0.1192    1.4957    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.1758    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -0.5224    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.1049    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.4350   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    2.1233    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.6400   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.9704   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -2.3159   -0.7957 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -0.6672   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -0.0182   -0.1843 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8889    1.4090    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    2.2201   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.7133   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    4.0122   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    4.1449    0.2732 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    3.4114    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    3.7003   -0.3897 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3441    5.6939    0.5071 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0575    4.6797   -2.3668 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    4.3521   -3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    4.3088   -3.3113 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0014    6.2088   -2.0301 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2212   -0.1939   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -1.0619   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.5995   -1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -1.4600   -2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -2.7808   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -3.2445   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273   -2.3878   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5214   -1.5527    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.9262   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    3.1538   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.6315   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    1.7039    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.5981    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330    1.9921   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    1.9620   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.8073   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    0.7398   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524    0.4317   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1751   -1.1011   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104   -3.4517   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -4.2767   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -2.7506    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  8 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  5  11   1  18  -1  19  -1  22  -1  23  -1
M  END
$$$$
ZINC03159684
  corina  01250617563D 1   1.00000     0.00000164860
CORINA 3.20 0003  11.05.2005
 38 37  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.5125    0.0124 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.0388    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -0.5684    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -0.0946    2.4405 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.6031    2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048   -0.0963    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -2.1329    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.0152    3.9508 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281    1.5472    4.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -0.4498    3.9001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7371   -0.6377    5.2170 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.5920   -1.4978 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -0.1817   -2.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.0525   -1.5740 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9896   -2.1520   -1.4448 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.6008    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.1336    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.1783   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.5214    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.3999    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    1.0511    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -0.2073    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -1.6583    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.4289    3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.9143    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7946   -0.4478    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3274   -0.4735    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196    0.9936    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -2.4940    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666   -2.5102    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.4844    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
M  CHG  6   4   1   7   1  13  -1  14  -1  17  -1  18  -1
M  END
$$$$
ZINC00077609
  corina  01250617553D 1   1.00000     0.00000 3469
CORINA 3.20 0003  11.05.2005
 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.7789   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.7967   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    0.2066   -2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.4681   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.7121    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.0724    2.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -2.0535    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.2229   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    1.5748   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    3.5638   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    2.0201    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.5063   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.7818    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    1.4506   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.4626    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    3.9657   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
$$$$
ZINC02053640
  corina  01250617563D 1   1.00000     0.00000112434
CORINA 3.20 0003  11.05.2005
 47 50  0  0  1  0  0  0  0  0999 V2000
    1.8074    1.0067    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.3314    3.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.9115    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.1535    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.1847    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    1.7645    3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -0.7862    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -1.3713   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7912   -1.4304   -1.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0331   -0.8732   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.1304    0.2748 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.9923    0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2814   -1.9398    1.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5341   -3.2478    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -4.2683    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -3.2854    1.1815 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4446   -3.3376   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -3.6471   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -4.1165   -0.1470 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1450   -0.3462   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482   -1.2248   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682   -0.7414   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847    0.6205   -3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    1.4991   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    1.0159   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -2.8515   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -3.7202   -1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9593    0.2304    0.0133 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1556    1.4610    4.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.9236    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.9571    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    1.7768    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.8101    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.3698   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7302    1.7024   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
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  7 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  5  11   1  16  -1  19  -1  28  -1  31  -1
M  END
$$$$
ZINC02271487
  corina  01250617563D 1   1.00000     0.00000123705
CORINA 3.20 0003  11.05.2005
 53 54  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  CHG  2   5   1  12   1
M  END
$$$$
ZINC03304875
  corina  01250617563D 1   1.00000     0.00000172721
CORINA 3.20 0003  11.05.2005
 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4019    3.1452    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  2  9  1  0  0  0  0
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  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
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  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
M  CHG  4  14  -1  15  -1  19  -1  20  -1
M  END
$$$$
ZINC00192342
  corina  01250617563D 1   1.00000     0.00000137332
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2426    1.0620    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9865   -1.7083    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8243   -2.2102   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$
ZINC01819055
  corina  01250617563D 1   1.00000     0.00000104569
CORINA 3.20 0003  11.05.2005
 58 57  0  0  1  0  0  0  0  0999 V2000
   -1.6093    2.8917   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.4633   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    1.4481    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    0.6141   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.7461   -0.9162 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -1.6055   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.6281   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -2.8461   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -3.6464   -0.6034 P   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8713   -2.6475   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -4.8323   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.1757    1.4328 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -3.3653    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.9898    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.1517    3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.0606    3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.0495    4.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1587   -2.4306    4.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -4.6264    3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.3923   -2.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.2016   -3.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -0.7920   -4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    1.4646   -3.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1532    2.9150   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0426    0.4305    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    2.0958    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.9603   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -2.5275   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5016   -0.3390   -4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.6918   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6594    2.1296   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.9723   -4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    1.1916   -4.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
$$$$
ZINC01672840
  corina  01250617563D 1   1.00000     0.00000100472
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.6409    1.5318    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.1969    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.6700   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.1847   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.1509   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.0135    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    3.3657    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -1.2776   -1.7664 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.3913   -3.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.6769   -1.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -2.5506   -1.0635 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7214   -2.1066   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -2.5944   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -3.9302   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -4.7905   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -4.3063    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -2.9723    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -2.3592    2.2771 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -2.3077    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -1.0374    2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -3.2917    3.3592 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2847   -6.1428   -0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    2.2045    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.1771    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    1.5273   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    3.7026   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    3.9682    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.9262   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -4.3084   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -4.9765    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -6.4814   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -6.7438    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2  11  -1  21  -1
M  END
$$$$
ZINC02224183
  corina  01250617563D 1   1.00000     0.00000121017
CORINA 3.20 0003  11.05.2005
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7003    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.0812    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7708   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -2.0683   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.6875   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -4.1674   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -4.8930   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -6.3985   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -6.8233   -0.0832 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -6.4226   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -6.0473    1.2778 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6083   -8.3649    0.1946 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3924   -6.8648   -0.0544 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -6.0888    1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -6.4998   -0.8615 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3682   -8.4064    0.2233 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.1635    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.6243    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.6014   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.1407   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -4.6568    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -4.6390   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -4.6142   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -6.9384   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  CHG  4  13  -1  14  -1  17  -1  18  -1
M  END
$$$$
ZINC00787740
  corina  01250617563D 1   1.00000     0.00000515627
CORINA 3.20 0003  11.05.2005
 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.6000    1.6321    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.3159   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -0.0033   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.0043   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    2.3352   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    2.6377   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    3.3220   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.6701   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    1.5491   -1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.6102   -1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.7718    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.6072    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -0.8717    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -0.7195    3.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8055   -1.7447   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.1966    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8227    0.0200    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.7387    5.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -1.5793    5.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$
ZINC00336282
  corina  01250617563D 1   1.00000     0.00000241695
CORINA 3.20 0003  11.05.2005
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0187    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1536    0.0321   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.4747   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.4288   -2.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    3.4842    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6057    1.9230   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9162   -0.0975   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9431    3.8756   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.1572    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.4636    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 10 25  1  0  0  0  0
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 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$
ZINC00001618
  corina  01250617553D 1   1.00000     0.00000 22
CORINA 3.20 0003  11.05.2005
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8625   -0.0575   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -1.3347   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1269   -2.2559   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -3.0477    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3762    0.3894    8.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4002    0.4506    4.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8636   -0.0753    9.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
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  8 30  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$
ZINC01787697
  corina  01250617563D 1   1.00000     0.00000102769
CORINA 3.20 0003  11.05.2005
 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.0388    1.8657   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.8647   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    3.5246   -1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    3.0132   -1.8770 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3931    1.7711    0.0347 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1355    1.3922   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.0153   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.6265   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -0.5429   -2.5234 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8755    3.0717    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    3.3045    2.2515 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    3.1336    2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7642    4.7419    2.7270 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.1892    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.8898   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8812    2.0746   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9632    3.1024    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    3.8670   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  5   4  -1   5   1   9  -1  13  -1  14  -1
M  END
$$$$
ZINC02733797
  corina  01250617563D 1   1.00000     0.00000144151
CORINA 3.20 0003  11.05.2005
 42 43  0  0  1  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0033   -0.7655   -1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -3.2786   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.3707    2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2051   -0.9194    3.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5592    4.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.0147    5.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.8989    5.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.3510    4.6911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2935   -0.8866    3.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5089   -0.4219    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.2602    1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.7642    2.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.1775    4.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.7684    5.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1354    1.5671    4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.4955    4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.4647    6.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.2833    3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.2494    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  4 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$
ZINC02038400
  corina  01250617563D 1   1.00000     0.00000112161
CORINA 3.20 0003  11.05.2005
 23 23  0  0  1  0  0  0  0  0999 V2000
    0.2403    1.7400   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.2052   -0.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1777   -0.3614   -0.9308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2833    0.7084   -0.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7820    1.8877   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1921    3.2005   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    4.1907   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    3.2724   -1.3774 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1521   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    0.4210   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.5669    0.5994 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6693   -0.6229   -2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.3082   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.7657   -2.7444 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.1795   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.6833   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.3534   -0.6689 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1775    2.1424   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.2255    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -0.1469    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.2829   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    1.0383   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.8072    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
M  CHG  4   8  -1  11  -1  14  -1  17  -1
M  END
$$$$
ZINC01821543
  corina  01250617563D 1   1.00000     0.00000104694
CORINA 3.20 0003  11.05.2005
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.0148    1.3583    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0028    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.7056    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -0.0317    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.3765    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    2.0772    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    3.4827    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    4.1492   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    3.4596   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.0993   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    4.3621   -0.1212 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    3.5259   -0.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    5.5957   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    4.6140    1.2542 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3198    4.3768    0.0280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    4.4792    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    5.6813   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    3.6128   -0.7657 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6231   -0.7421    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -2.1067    0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.8852    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.5470    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    5.2289   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    1.5782   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.7117    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -0.2653    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -2.5835    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -2.5995    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2  14  -1  18  -1
M  END
$$$$
ZINC00107388
  corina  01250617553D 1   1.00000     0.00000 7928
CORINA 3.20 0003  11.05.2005
 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4778   -1.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.0123   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.5006   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    0.0098   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.3711   -3.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -2.0306   -2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -2.5038   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.0155   -3.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    1.1815   -3.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.8091   -4.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.6008    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.1336    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.6235    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.4845   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    1.1023   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -0.3487   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    1.0964   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -0.4225   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -0.0800   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.3943   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.3960   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -3.4676   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
$$$$
ZINC00028447
  corina  01250617553D 1   1.00000     0.00000 770
CORINA 3.20 0003  11.05.2005
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.1806    0.9217    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.1699    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.6028   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.0548   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.1506    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5829    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.7989    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.8895    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.4744   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.7054   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -2.3388    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -2.9591    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -3.6684   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -2.7238    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -2.5916   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -3.2991   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -3.1961   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -2.3823    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -1.6738    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -1.7842    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105   -2.2790    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.6981   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.2832   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.0967   -3.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.2604    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -1.4560   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.2842   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8004    2.5219    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -0.3095    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.6868   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -3.6509   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -2.4751    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -3.1435    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -3.9325   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -3.7484   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320   -1.0393    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.2332    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9491   -2.9291    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -0.5669   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$
ZINC03659622
  corina  01250617563D 1   1.00000     0.00000198918
CORINA 3.20 0003  11.05.2005
 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3862    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.6927   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0002   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.4153   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.1046    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    3.4962    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.1073   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    1.3598   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.0269   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.6598   -0.0323 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9626   -0.0565 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103   -0.1693    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -2.2122    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -1.1794   -1.4526 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6597    3.4625   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.8905    0.0093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -2.1485    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.0649    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.0955   -1.3805 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9620    1.9086    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -1.7727   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    3.9969   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    3.9653    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.8530   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.6298   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    3.8511    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  3  11   1  15  -1  20  -1
M  END
$$$$
ZINC02503298
  corina  01250617563D 1   1.00000     0.00000135155
CORINA 3.20 0003  11.05.2005
 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3840    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3987    0.0194   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    1.4259   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.0993    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    1.8319   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.7508   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.3510   -0.0346 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9403    0.7709   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.4249   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -0.3972   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180    0.8273   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040    2.0091   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.9887   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    3.5501   -0.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    4.5001    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238    3.3310    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507    3.9274   -1.4532 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8135   -1.6624   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425   -1.7495   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -3.0703   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062   -3.7483   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7227   -5.1250   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5354   -5.8444   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3228   -5.1922   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2754   -2.8808   -0.0835 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9617    1.9069    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5525    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -1.7670   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    3.1791    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    2.7519   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -1.2623   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308   -1.3694   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977    0.8501   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    2.9165   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7599   -1.0014   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339   -3.1954   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -5.6495   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5631   -6.9240   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -5.7586   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -3.0817   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  CHG  3   9   1  19  -1  28   1
M  END
$$$$
ZINC00330106
  corina  01250617563D 1   1.00000     0.00000237510
CORINA 3.20 0003  11.05.2005
 22 22  0  0  0  0  0  0  0  0999 V2000
    0.1408    1.6084    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    0.2469    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.6680    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.2059   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    1.1556   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    2.0705   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.5206   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    3.9240    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    4.3974   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    1.6167   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.1181    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -2.5215   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -2.9950    0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.2142    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.3121    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.9096   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    5.3371   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.9885   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    2.5661   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -3.9347    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.4139    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.1636    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
$$$$
ZINC01531009
  corina  01250617563D 1   1.00000     0.00000100187
CORINA 3.20 0003  11.05.2005
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3825    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.6472   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.1096   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.4270   -0.0125 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1806    2.0722    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -2.1524   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -2.6545   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -2.2319   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.9711   -2.3367 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -0.4141   -2.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -2.3273   -1.5420 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.5846   -3.7759 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4020   -4.4754   -1.4767 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -4.9387   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.0627   -0.7289 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.9554    1.9166    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.5695    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  CHG  5   5   1  12  -1  13  -1  16  -1  17  -1
M  END
$$$$
ZINC00636246
  corina  01250617563D 1   1.00000     0.00000446894
CORINA 3.20 0003  11.05.2005
 44 46  0  0  0  0  0  0  0  0999 V2000
    0.7873    0.0700    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.1010    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    0.4531   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.1738   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    1.3442    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.7909    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.0535    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    3.3915   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    4.1338   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    5.4998   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    6.1366   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    5.3867   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    4.0139   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    6.0536   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    6.6305   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    6.0224    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    7.5916   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    8.1322   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8114    6.4733    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6737    7.1667    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    6.7108   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -1.2189    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.9510   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 32  1  0  0  0  0
 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
$$$$
ZINC03623226
  corina  01250617563D 1   1.00000     0.00000197888
CORINA 3.20 0003  11.05.2005
 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.1159   -1.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -1.2518   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.4314   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.9878   -1.3278 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5725   -3.6527   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -3.4786   -3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.5591   -3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -1.7033   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -0.8140   -2.5077 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9278   -1.5208   -3.0133 O   0  3  0  0  0  0  0  0  0  0  0  0
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    5.7352   -0.2350   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -4.9374   -3.3608 N   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2405   -2.4076    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -2.3457   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7711   -1.7509   -3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -2.2365   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160   -3.2818   -3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -5.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 16 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 14 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  5   7   1  12  -1  13   1  16  -1  17   1
M  END
$$$$
ZINC01022041
  corina  01250617563D 1   1.00000     0.00000661062
CORINA 3.20 0003  11.05.2005
 58 60  0  0  1  0  0  0  0  0999 V2000
    0.1491    1.3106   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8516   -2.2935   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2165   -2.9855    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -3.2186   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -3.3753   -2.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4061   -3.0099   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -3.2511   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.7550   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -5.4131   -2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -5.2541   -3.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7942   -4.3071   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  0  0  0  0
  8 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
$$$$
ZINC02279371
  corina  01250617563D 1   1.00000     0.00000124178
CORINA 3.20 0003  11.05.2005
 36 35  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.5257    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    0.2925    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -0.1977    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9307   -0.1432   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.6147   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.2813   -2.8393 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.7538   -4.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4539    0.4810   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -1.2388   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0746   -2.6351   -4.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -2.6447   -3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.8429   -5.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.5985   -6.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.6242   -5.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.8322   -4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443   -1.2528   -4.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
  7 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  CHG  4   7   1  10   1  17  -1  18  -1
M  END
$$$$
ZINC00545407
  corina  01250617563D 1   1.00000     0.00000403492
CORINA 3.20 0003  11.05.2005
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0401   -2.0040    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0056   -0.6992   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -2.8821   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.6802    2.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -4.0630    2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -4.7108    3.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -6.0400    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -6.7211    2.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -6.0730    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -4.7439    1.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -6.7800    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -6.7126    4.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -0.1727   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -3.0883   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -2.3123   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0791   -6.3071   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1530   -7.6824    4.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
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 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$
ZINC02024211
  corina  01250617563D 1   1.00000     0.00000111852
CORINA 3.20 0003  11.05.2005
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.0236    1.2996   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -0.1221   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6048    0.0277   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -2.1093   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -2.8828   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -4.2270   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -4.8152   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -4.0419   -2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.6986   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.9241   -3.3048 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.2324   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.3848   -4.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.3248   -3.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    0.1673   -2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.0565   -4.3737 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3319   -6.2580   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -6.9457   -0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -6.8090   -1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -8.2301   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -5.0015    0.9171 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.2552   -6.0364    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -6.2286    4.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5938   -5.5298    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -7.0078    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  4  11   1  16  -1  21   1  26  -1
M  END
$$$$
ZINC01513428
  corina  01250617563D 1   1.00000     0.00000990740
CORINA 3.20 0003  11.05.2005
 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0410    1.5262    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.0038    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.5276    1.1470 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2013   -0.7294    2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.9357    1.4616 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.5367    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.5911   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -0.1869   -1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -1.0890   -0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.1431   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.2715   -1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.1115   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -2.0107   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -3.3320   -2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -1.7465   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -1.7993   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.4954    2.0256 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.3027    0.5097    3.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.4487    1.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0347   -2.0510   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -1.5809   -3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -3.9382   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409   -2.7543   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -1.1284    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -2.1718   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -1.8224    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9884    0.3096    3.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.7522    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.1509    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -0.1786   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -1.6165   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.1573   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  CHG  2   5   1  17  -1
M  END
$$$$
ZINC03117148
  corina  01250617563D 1   1.00000     0.00000164590
CORINA 3.20 0003  11.05.2005
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.0417    2.0844    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    0.5649    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.0506    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    0.5127    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    2.0322    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    2.6477    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.0766    2.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.1000    3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    0.7434    4.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.4773    4.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.3194    6.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.2571    6.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.7426    6.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -1.2194    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -1.7320    4.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -1.3472    2.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -0.7901    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.9271    0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -2.1088    2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -1.4662    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -2.2615    2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -3.7022    2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.3448    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -3.5495    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    2.5229    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.3272    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.1636    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.3220   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0459   -1.1331    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7410    0.2734    5.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5376   -0.8564    6.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.9303    7.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -2.1068    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -0.4398    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -1.4681    3.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -2.2596    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -1.8037    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -4.2689    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531   -3.7042    3.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -4.3429    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -5.3712    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.5514    3.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -4.0073    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
$$$$
ZINC02018052
  corina  01250617563D 1   1.00000     0.00000111777
CORINA 3.20 0003  11.05.2005
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3889    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.6869   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.0179   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.4319   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    2.1035    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1114   -0.0198 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6819    1.4500   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    0.0623   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.6298   -0.0340 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6085   -2.0454   -0.0415 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.6644   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -0.8869   -1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    2.2123   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    2.4464    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    3.5274   -0.0131 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9633    1.9090    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.5497    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -1.7669   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    3.1832    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.0628    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -1.6221    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689   -1.3514   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    1.6310   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    3.1664   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371    2.9336    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  4   7   1  10   1  11  -1  16  -1
M  END
$$$$
ZINC02109246
  corina  01250617563D 1   1.00000     0.00000115140
CORINA 3.20 0003  11.05.2005
 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3405    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -0.3951   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.7782   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7979    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5772    3.2158    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    3.6851   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    5.0681   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    5.8940   -2.7737 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    5.1626   -3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    5.9857   -3.6523 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9736    7.3373   -2.3977 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8763   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.7199   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -1.9168   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -2.7628   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.9502    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5907    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    3.7996    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.3525    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    3.1013   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    3.5483   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    0.0727   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.7485   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.6059   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -3.6701   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  3   5   1  11  -1  12  -1
M  END
$$$$
ZINC00417998
  corina  01250617563D 1   1.00000     0.00000304741
CORINA 3.20 0003  11.05.2005
 40 40  0  0  0  0  0  0  0  0999 V2000
    0.2411    0.7133    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.7981    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2212   -1.1676    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC02334905
  corina  01250617563D 1   1.00000     0.00000127409
CORINA 3.20 0003  11.05.2005
 50 49  0  0  0  0  0  0  0  0999 V2000
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 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  CHG  1   6   1
M  END
$$$$
ZINC00195763
  corina  01250617563D 1   1.00000     0.00000139699
CORINA 3.20 0003  11.05.2005
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0023   -0.1240   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
$$$$
ZINC00625473
  corina  01250617563D 1   1.00000     0.00000440132
CORINA 3.20 0003  11.05.2005
 64 67  0  0  1  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC01276049
  corina  01250617563D 1   1.00000     0.00000832460
CORINA 3.20 0003  11.05.2005
 50 52  0  0  1  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC01994674
  corina  01250617563D 1   1.00000     0.00000111737
CORINA 3.20 0003  11.05.2005
 44 45  0  0  0  0  0  0  0  0999 V2000
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    9.2418   -0.9996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -1.3574   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -3.9030    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -4.7771    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -3.3614    4.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -1.0718    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -0.1993    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  3  11   1  15  -1  19  -1
M  END
$$$$
ZINC02427520
  corina  01250617563D 1   1.00000     0.00000132397
CORINA 3.20 0003  11.05.2005
 45 44  0  0  0  0  0  0  0  0999 V2000
   -0.0640   -0.8127    3.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1941   -2.4387    0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.8329   -0.6875 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.9912   -1.2994   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.7414   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -1.4262    0.9355 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -2.7138    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -0.3912    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -0.6841    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    0.5091    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -1.6654    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -2.2909    3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -2.3597    4.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -3.4001    1.1022 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1655   -3.0407   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -2.3909    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -3.1598   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.3851    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.1611    4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.0533    3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -2.4173    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -2.7492    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -2.5288   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1471   -0.0398    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   -0.8777    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.5640    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    1.3889    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    0.2856    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    0.7027    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -3.2994    3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -1.7104    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -1.3511    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.9401    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -2.8367    5.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -2.3722    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.3701   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.1785   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -4.1806   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -2.6681   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  CHG  3   3   1   5   1  16  -1
M  END
$$$$
ZINC02275970
  corina  01250617563D 1   1.00000     0.00000123977
CORINA 3.20 0003  11.05.2005
 56 58  0  0  1  0  0  0  0  0999 V2000
    1.7238    3.3851   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.9101   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    1.5774    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.6016    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.1243    1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.6848   -0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6155   -1.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.1310   -2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.1017   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.4907   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.2884   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.6569   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.2498   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.4770   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.9412    0.5652 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3378    1.0207    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.7016    2.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.4217    2.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.4735    3.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.2625    3.4963 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.1504    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    0.4702    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    0.0515    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -0.9853    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -1.6048    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -1.1962    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252   -1.3950   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300   -2.4672   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    0.7461    4.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    3.6052   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    3.5926   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    4.0083   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.2658   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    2.4720    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.0450   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.8340   -3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.1547   -2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    1.5596   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.1718   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -2.2639   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -3.3189   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.9407   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7420    0.3985    4.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7012    1.2774    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1138    0.5314    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.4111   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -1.6791    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -3.3495   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -2.1754   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503   -2.6944   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6369    1.0598    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  CHG  2  15   1  20   1
M  END
$$$$
ZINC02337320
  corina  01250617563D 1   1.00000     0.00000127532
CORINA 3.20 0003  11.05.2005
 64 68  0  0  0  0  0  0  0  0999 V2000
   -2.5285   -0.9684    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -0.9025   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.6771    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -0.6904    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -0.9181   -1.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -1.0521   -1.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.0078   -2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.8892   -3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -1.9750   -4.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -1.1845   -4.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -0.3057   -3.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.2113   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.5093    0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.4576    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -1.4359    2.9781 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.7817   -0.6634    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.7269    3.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.8964    2.6153 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.8285    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    3.2043    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    3.6709    4.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
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 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  CHG  2  15   1  18   1
M  END
$$$$
ZINC01500512
  corina  01250617563D 1   1.00000     0.00000980837
CORINA 3.20 0003  11.05.2005
 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3960   -0.0279   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  5 10  1  0  0  0  0
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 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$
ZINC02267985
  corina  01250617563D 1   1.00000     0.00000123501
CORINA 3.20 0003  11.05.2005
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.0737    1.6489   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
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 17 42  1  0  0  0  0
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 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  2   5   1   9   1
M  END
$$$$
ZINC02260254
  corina  01250617563D 1   1.00000     0.00000123064
CORINA 3.20 0003  11.05.2005
 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4024    0.0332   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1688    2.0927    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3009    0.4154   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0896    0.9646   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
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 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
$$$$
ZINC00108824
  corina  01250617553D 1   1.00000     0.00000 9197
CORINA 3.20 0003  11.05.2005
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0083   -0.7564    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8680   -1.4528    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -1.2288    3.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.7691    3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.5377    2.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4175   -0.2007    4.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.1775    6.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.8476    6.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.3962    9.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -2.0931    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9238   -3.3323    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 35  1  0  0  0  0
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 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$
ZINC00190568
  corina  01250617563D 1   1.00000     0.00000136070
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3921    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4036    0.0359   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.4193   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0948    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2481    1.7664   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    3.4200   -5.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    4.4291   -6.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2651   -0.7633    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 32  1  0  0  0  0
M  END
$$$$
ZINC00643086
  corina  01250617563D 1   1.00000     0.00000451023
CORINA 3.20 0003  11.05.2005
 52 55  0  0  0  0  0  0  0  0999 V2000
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 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$
ZINC02139781
  corina  01250617563D 1   1.00000     0.00000116935
CORINA 3.20 0003  11.05.2005
 30 29  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5593   -2.6514   -1.4954 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1324   -2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.1091   -1.5065 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5380   -4.2179   -1.5040 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8055    4.1061    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    4.3237   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    4.3099    1.2196 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -2.4246    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.6943    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.7038   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    3.9359    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    3.7248   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3348    3.7489   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  5   7  -1  10  -1  11  -1  16  -1  17   1
M  END
$$$$
ZINC00834483
  corina  01250617563D 1   1.00000     0.00000544333
CORINA 3.20 0003  11.05.2005
 52 53  0  0  0  0  0  0  0  0999 V2000
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    1.2120    0.4367   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.0313   -3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.3417   -3.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.2840   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.8273   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6698   -1.7983   -4.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -3.6215   -6.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -5.1514   -6.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -3.1154   -7.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3103   -4.4708   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4826    1.2215   -4.4149 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1904    2.4999   -3.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    1.0734   -4.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5934    0.7779   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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 11 12  2  0  0  0  0
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 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  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
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
$$$$
ZINC02198697
  corina  01250617563D 1   1.00000     0.00000119374
CORINA 3.20 0003  11.05.2005
 30 30  0  0  0  0  0  0  0  0999 V2000
    0.1134    1.5802   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.2119   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3444   -0.0492   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3516    2.1375   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.8726    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -0.9352   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.1019   -1.5787 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7463    0.1794   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    0.5862   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5404    1.5602   -1.3326 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.1083   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1846    2.1090   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -0.4781    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.9095    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.4052   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    0.0728   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.9425   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -1.7215   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -3.0174   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -2.2639   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  3   9   1  13  -1  17  -1
M  END
$$$$
ZINC01908984
  corina  01250617563D 1   1.00000     0.00000107948
CORINA 3.20 0003  11.05.2005
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3785    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1750    2.0877    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    3.4872    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    2.0935   -0.0198 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.7118   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.9298   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5130   -0.9036    0.0122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -2.1595    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.0865    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -1.1118   -1.3772 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9591    1.9058    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3131    3.9624    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   8  -1  15  -1
M  END
$$$$
ZINC02867404
  corina  01250617563D 1   1.00000     0.00000153217
CORINA 3.20 0003  11.05.2005
 54 57  0  0  0  0  0  0  0  0999 V2000
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    0.1409    1.5063    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7655    0.7450   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.9512   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -0.0577   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.5868   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238   -0.4622   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618   -0.9843    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097   -1.9054    0.4977 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1597   -2.3441   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -3.3195   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5970   -3.7433   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -3.2197   -3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -2.2699   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0805   -0.3406   -2.9928 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2497   -2.4281    1.6979 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2601   -0.4953    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8137    0.7522    4.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6818    3.3383   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1110    2.6700    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6075    4.8007    4.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  CHG  4  14   1  21   1  22  -1  23  -1
M  END
$$$$
ZINC00285251
  corina  01250617563D 1   1.00000     0.00000205355
CORINA 3.20 0003  11.05.2005
 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3795    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.6806   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.0339   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5433   -2.3710    3.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1636    0.2620   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9853    0.3681   -3.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.9043    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.5555    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.7605   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    1.9885   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4264   -1.1668   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6874    0.9263   -4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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  1 22  1  0  0  0  0
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  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
$$$$
ZINC02080287
  corina  01250617563D 1   1.00000     0.00000113669
CORINA 3.20 0003  11.05.2005
 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.2145    1.5132    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1160   -0.3621    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8938    0.6036    3.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5844    4.8711    6.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
M  CHG  2   5   1  12   1
M  END
$$$$
ZINC02441024
  corina  01250617563D 1   1.00000     0.00000133290
CORINA 3.20 0003  11.05.2005
 45 46  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  CHG  2  11   1  14   1
M  END
$$$$
ZINC01683644
  corina  01250617563D 1   1.00000     0.00000100507
CORINA 3.20 0003  11.05.2005
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.1485    1.2493    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.0659    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7143   -4.4370   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  3  14  -1  18  -1  23  -1
M  END
$$$$
ZINC01643706
  corina  01250617563D 1   1.00000     0.00000100399
CORINA 3.20 0003  11.05.2005
 37 37  0  0  0  0  0  0  0  0999 V2000
    0.8742   -1.0070   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1876   -3.0680    0.6695 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4930   -2.5680    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0241   -3.1223    3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3294   -0.7888    4.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1793   -0.7935    5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5943   -0.8649    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -2.3992   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  CHG  2   3   1   8  -1
M  END
$$$$
ZINC00396179
  corina  01250617563D 1   1.00000     0.00000285417
CORINA 3.20 0003  11.05.2005
 57 56  0  0  0  0  0  0  0  0999 V2000
    0.6615   -2.7210   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4711   -0.3697   -1.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.2849   -2.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.3347   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   -0.5416   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -1.5704   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.2963    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -2.7326   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4287    2.2482   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
M  END
$$$$
ZINC00092200
  corina  01250617553D 1   1.00000     0.00000 5653
CORINA 3.20 0003  11.05.2005
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3877    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1980    2.0670    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8367   -0.8375   -0.0385 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4329    0.0123   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    1.1667   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.3021   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1834   -0.7225    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0778    3.9198    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.9557    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3055    1.7058   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.2554    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.6923    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
$$$$
ZINC03202734
  corina  01250617563D 1   1.00000     0.00000166345
CORINA 3.20 0003  11.05.2005
 59 60  0  0  1  0  0  0  0  0999 V2000
   -0.3404    1.1933   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 11 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  CHG  1   6   1
M  END
$$$$
ZINC00134561
  corina  01250617563D 1   1.00000     0.00000 0628
CORINA 3.20 0003  11.05.2005
 32 37  0  0  0  0  0  0  0  0999 V2000
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   -0.9680   -0.5007    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8980    2.7849    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    1.4362   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -0.3912   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.5026   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.1565    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -0.2257    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.8109   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -3.9567   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -2.1014   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$
ZINC02738470
  corina  01250617563D 1   1.00000     0.00000144453
CORINA 3.20 0003  11.05.2005
 46 50  0  0  1  0  0  0  0  0999 V2000
   -0.0166    1.3762    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.6787   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3824    1.4408   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0959    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.8313    0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.8692   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -2.0711   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.9876   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -3.3284   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -4.5417   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2817   -9.4074   -0.0888 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4474   -9.5090    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -8.4338    1.1299 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1419   -7.1150    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -8.5108   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -8.4073   -1.2757 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1180   -7.1024   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -9.4826   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -3.2927   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -2.2261   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.8996    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9380  -10.1736   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390  -10.4732    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -9.4302    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -8.5381    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -7.0691    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -6.3146    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -9.4621   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.6953   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3737   -6.3061   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -7.0275   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -9.3843   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324  -10.4464   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -4.2141   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  3  16   1  18   1  21   1
M  END
$$$$
ZINC00405304
  corina  01250617563D 1   1.00000     0.00000293235
CORINA 3.20 0003  11.05.2005
 45 46  0  0  0  0  0  0  0  0999 V2000
    0.7069   -0.4370    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.4670   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.6142   -0.0509 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9782   -0.2095   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -0.2580   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -1.6980   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -2.4206   -0.1066 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0889   -1.7343    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.3064    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.3229    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.4692   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    1.8082   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    0.4880   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -3.7694   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -4.5143   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -4.5411    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.0794    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.0152    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.5248    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    1.0820   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1799   -1.7079    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -2.2842    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    0.1802    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.0569    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.6570    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    2.3514   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.9658   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -3.6856   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -5.5109   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -3.9645   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -4.5981   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -4.0104    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -5.5377    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -4.6249    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  CHG  2   4   1   8   1
M  END
$$$$
ZINC02913583
  corina  01250617563D 1   1.00000     0.00000156187
CORINA 3.20 0003  11.05.2005
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.4569    1.2479   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.1296   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -0.8075   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -0.0899   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.2877   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.9655   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    3.4432   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    4.0714   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    4.0367   -0.7286 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.9451   -0.4579 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -1.9141   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.0476   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.8369    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -3.2132    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -3.9198    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.2323    3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -1.8560    3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4204    0.3274    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5149    0.9523    1.2399 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7295   -5.3962    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -5.9982    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8070   -2.2852   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.9097   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6121   -3.7789    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -1.3242    4.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  5 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  CHG  4   9  -1  21  -1  24  -1  27  -1
M  END
$$$$
ZINC01414910
  corina  01250617563D 1   1.00000     0.00000930680
CORINA 3.20 0003  11.05.2005
 27 28  0  0  0  0  0  0  0  0999 V2000
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    1.7658   -2.7710   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -3.3253   -0.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1128   -4.3600   -0.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2032   -1.0961   -0.4689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6170   -5.1384   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4649   -1.8832   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$
ZINC03316260
  corina  01250617563D 1   1.00000     0.00000173503
CORINA 3.20 0003  11.05.2005
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0595    1.0155   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4201    0.8274   -0.8562 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.4752    3.3287   -0.9944 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.6047   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    5.0815   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    5.8743   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5175   -3.2050    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -1.8051    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -3.4560    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -3.2573    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -6.4182   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -5.0263   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -4.8090   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -4.9692    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  3  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  0  0  0  0
  9 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  3   5   1   9   1  15  -1
M  END
$$$$
ZINC00336025
  corina  01250617563D 1   1.00000     0.00000241516
CORINA 3.20 0003  11.05.2005
 41 43  0  0  1  0  0  0  0  0999 V2000
    0.6692    0.2750   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -0.6330   -1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0146    0.0444    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    0.9859   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.6593    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.1073    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.1099    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.8766    2.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.6340    2.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.4138    2.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.2540    3.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.4583    4.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8165   -2.9388    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -3.7320    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 12  2  0  0  0  0
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  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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  4 23  1  0  0  0  0
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  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
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 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
ZINC00332202
  corina  01250617563D 1   1.00000     0.00000238983
CORINA 3.20 0003  11.05.2005
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.1853    1.5648    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.0779   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3385   -0.2339   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6656    1.9535    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    3.3724   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    1.7814   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.2164   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.7471   -2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.5602    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -2.0552    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.7849   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0069   -0.4357    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.0660   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    1.8717    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -1.6541   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.7364   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    1.5008   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.6170    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    3.8630    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.0815   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.1204   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -0.1511    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.5406    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
$$$$
ZINC02573155
  corina  01250617563D 1   1.00000     0.00000135637
CORINA 3.20 0003  11.05.2005
 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1635    0.1064   -2.7337 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.4359   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    1.6729   -2.7251 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.3988   -4.0227 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.6008    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.5874   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.0199   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -0.3233   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.3144   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
M  CHG  3   6   1   9  -1  10  -1
M  END
$$$$
ZINC01196781
  corina  01250617563D 1   1.00000     0.00000784170
CORINA 3.20 0003  11.05.2005
 60 63  0  0  1  0  0  0  0  0999 V2000
   -2.9073   -2.1510    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -1.7382    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 32 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  9 41  1  0  0  0  0
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 10 43  1  0  0  0  0
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 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
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 16 48  1  0  0  0  0
 20 49  1  0  0  0  0
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 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 33 57  1  0  0  0  0
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 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
$$$$
ZINC02836002
  corina  01250617563D 1   1.00000     0.00000151251
CORINA 3.20 0003  11.05.2005
 38 39  0  0  0  0  0  0  0  0999 V2000
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 18 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   8   1  19  -1
M  END
$$$$
ZINC00139828
  corina  01250617563D 1   1.00000     0.00000 4975
CORINA 3.20 0003  11.05.2005
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.5218    1.6953   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8541    1.7860    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1641    3.3332    0.4231 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8203    6.1723   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    8.2032    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    7.8382   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    9.2340   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    4.4828   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    6.0274   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    5.1645   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    6.5614    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.9761    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    6.4927    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
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 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
$$$$
ZINC00116671
  corina  01250617553D 1   1.00000     0.00000 5587
CORINA 3.20 0003  11.05.2005
 27 27  0  0  1  0  0  0  0  0999 V2000
    0.1853    1.4697   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.0079   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.8047    1.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -2.0519    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -2.0972   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.7799   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.3618   -2.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.7423   -2.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2176   -4.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    2.3045   -4.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.9294   -3.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    3.4251   -2.7928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    2.8203   -5.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.2896   -6.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    3.8830   -6.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.2998   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.1967   -2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -4.5205   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.7640   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.8643   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    1.8683    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -2.9040    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -0.8322   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.1656   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    0.7463   -4.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    4.1869   -7.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -5.2838   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 15 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$
ZINC02272591
  corina  01250617563D 1   1.00000     0.00000123775
CORINA 3.20 0003  11.05.2005
 50 53  0  0  1  0  0  0  0  0999 V2000
   -0.2529    1.5607    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.0339    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -0.5044    1.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6849   -1.9633    1.1091 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.5579    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.7308    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.5051    0.2621 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5251    0.1880    0.0599 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0496   -2.2744    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -3.1272    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -3.6298    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -3.2888    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664   -2.4430    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.9301    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -4.0222    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -4.7047    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -6.0765    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -6.7789    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -6.1112    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -4.7403    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.7441    1.3390 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4778    0.0887    2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.1543    2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.6984    4.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.1770    4.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.1120    4.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.4293    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5670    1.8573    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9407   -7.8535    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5206    2.5305    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.6016    5.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1319   -1.2614    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.0264   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.4666   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.0088   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  5 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  4   4   1   7   1   8  -1  21  -1
M  END
$$$$
ZINC01108179
  corina  01250617563D 1   1.00000     0.00000721609
CORINA 3.20 0003  11.05.2005
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.7801   -0.0120 N   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.0055   -4.2376   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6449   -2.1281   -0.0035 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.8454    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.4280    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    0.7547    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5028   -3.8137   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -4.9965   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
$$$$
ZINC01408798
  corina  01250617563D 1   1.00000     0.00000926184
CORINA 3.20 0003  11.05.2005
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.6143    0.5181   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6005   -2.2418    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0894   -2.8976   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2740   -2.9245    3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1735   -2.8156   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -3.5858   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0603   -2.9678    4.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.2161    5.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$
ZINC02239905
  corina  01250617563D 1   1.00000     0.00000122028
CORINA 3.20 0003  11.05.2005
 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.5468    1.7728   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.4337   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.5002   -0.0401 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.1995   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7932    2.1277   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.5767    0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6264    4.2579    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    3.6412    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    4.0943    2.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.3388    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    5.8713    2.6063 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9465    5.7311    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2948    3.6435    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    4.1196    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2971    3.4870    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    7.1151    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    3.6929    4.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    5.3197   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.6765   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    3.5717   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  1   3   1
M  END
$$$$
ZINC01508790
  corina  01250617563D 1   1.00000     0.00000987375
CORINA 3.20 0003  11.05.2005
 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.4947    1.0316    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.4727    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5202   -2.0075   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9025   -8.2016   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -6.7594   -0.8324 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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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 14 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
  9 39  1  0  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  CHG  2  10   1  26  -1
M  END
$$$$
ZINC03115741
  corina  01250617563D 1   1.00000     0.00000164577
CORINA 3.20 0003  11.05.2005
 31 31  0  0  1  0  0  0  0  0999 V2000
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   -0.4561   -0.0894    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0441    7.3953   -0.3186 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.5270    2.1931    3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9884    4.5241    4.1312 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.1597   -0.5497    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -0.7804   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.5644   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    1.4835   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.6455    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    3.6629    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.6065   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    3.6288    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    6.0393    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    5.9115    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  CHG  5   6   1  12  -1  13  -1  16  -1  17  -1
M  END
$$$$
ZINC03765023
  corina  01250617563D 1   1.00000     0.00000206319
CORINA 3.20 0003  11.05.2005
 25 25  0  0  1  0  0  0  0  0999 V2000
   -0.0166    1.3741    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4099    0.0205   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    1.3984   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    2.0869    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.5613    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    4.1987    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    5.5996    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    6.2724    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    5.5946    0.0510 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.7063   -1.9279   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -2.0426   -0.0197 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9587    1.9022    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.5559    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.9453   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8609    6.0931    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    6.0710    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    4.6246    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455    8.0983    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    8.0813    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  2  11   1  16  -1
M  END
$$$$
ZINC00392701
  corina  01250617563D 1   1.00000     0.00000282235
CORINA 3.20 0003  11.05.2005
 27 27  0  0  1  0  0  0  0  0999 V2000
    1.1102    1.8691    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4960   -0.8290   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -1.7178   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7111   -1.0357    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.4854    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.0629    2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.6012    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    1.2036    2.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.0798    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1046   -1.3873    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8014    1.5337   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    4.0495    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.0666   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -2.3264    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.0590    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$
ZINC01249873
  corina  01250617563D 1   1.00000     0.00000817851
CORINA 3.20 0003  11.05.2005
 55 56  0  0  0  0  0  0  0  0999 V2000
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   -3.2061   -5.3166    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
$$$$
ZINC00403577
  corina  01250617563D 1   1.00000     0.00000291867
CORINA 3.20 0003  11.05.2005
 28 28  0  0  1  0  0  0  0  0999 V2000
    0.1963    1.5879    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6437   -0.9619   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9338    0.5075   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.1604   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.1624    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9365   -1.7244   -3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.6251   -5.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -0.7670   -3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    0.2081   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  CHG  4   5   1  10   1  13  -1  14  -1
M  END
$$$$
ZINC03214686
  corina  01250617563D 1   1.00000     0.00000166801
CORINA 3.20 0003  11.05.2005
 65 68  0  0  0  0  0  0  0  0999 V2000
    4.6673   -6.9510    3.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -6.9659    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1529   -5.7750    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -7.0106   -1.3406 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -5.2622   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -4.8357   -2.5824 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.7159   -5.7530   -2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4847   -0.1059   -1.5796 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.4976   -1.3576    0.2223 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.1873   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4603   -7.7539   -5.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3387   -1.3895    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -2.9870    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -2.4757   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -3.9235   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -2.9960   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.8156   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.1240   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 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
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  CHG  3  23   1  25   1  28   1
M  END
$$$$
ZINC01690118
  corina  01250617563D 1   1.00000     0.00000100533
CORINA 3.20 0003  11.05.2005
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.3308    0.9175   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.3814   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.8282   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.0839   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.3588   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -1.6535   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -2.5612   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -2.1610   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -3.3124   -1.4459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -3.8239   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.5812   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -4.3601   -2.1909 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3041   -3.8853   -1.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    1.4167    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    1.8137   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.5688    0.5240 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    3.0593   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    3.6309    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    1.8448    1.3776 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.2593   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.0653   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.3293    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -1.9871   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -4.1059   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -4.5847   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    2.8390    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2  12  -1  19  -1
M  END
$$$$
ZINC00057603
  corina  01250617553D 1   1.00000     0.00000 7015
CORINA 3.20 0003  11.05.2005
 42 44  0  0  1  0  0  0  0  0999 V2000
   -0.0166    1.3755    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -0.6846   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.0422   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.4204   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    2.0886    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.9478   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -2.3159   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.5860   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -4.6900   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -4.5215   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -3.2540   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1360   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC02638329
  corina  01250617563D 1   1.00000     0.00000138198
CORINA 3.20 0003  11.05.2005
 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC00094598
  corina  01250617553D 1   1.00000     0.00000 7554
CORINA 3.20 0003  11.05.2005
 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC03176928
  corina  01250617563D 1   1.00000     0.00000165387
CORINA 3.20 0003  11.05.2005
 32 34  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  13  -1  14  -1  17  -1  18  -1
M  END
$$$$
ZINC00137050
  corina  01250617563D 1   1.00000     0.00000 2590
CORINA 3.20 0003  11.05.2005
 36 38  0  0  0  0  0  0  0  0999 V2000
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   -0.9338   -0.6342   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1636   -3.4101   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -0.3095   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    1.1807   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    1.2841    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  5 25  1  0  0  0  0
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 10 27  1  0  0  0  0
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 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$
ZINC03689083
  corina  01250617563D 1   1.00000     0.00000200347
CORINA 3.20 0003  11.05.2005
 52 55  0  0  0  0  0  0  0  0999 V2000
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   -4.5492   -4.4053    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  CHG  3  11   1  24  -1  29   1
M  END
$$$$
ZINC01424242
  corina  01250617563D 1   1.00000     0.00000937263
CORINA 3.20 0003  11.05.2005
 38 41  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8936   -0.4747   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5352   -2.5622   -1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -2.2399   -3.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1793    1.9258    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    3.1452    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9230   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    1.9392   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.5874   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.1364   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.0975   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -1.5646   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.1984   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -5.5916   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  CHG  2  16   1  20  -1
M  END
$$$$
ZINC01230186
  corina  01250617563D 1   1.00000     0.00000805960
CORINA 3.20 0003  11.05.2005
 42 42  0  0  1  0  0  0  0  0999 V2000
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    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1671   -2.1512   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  2  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$
ZINC02410052
  corina  01250617563D 1   1.00000     0.00000131332
CORINA 3.20 0003  11.05.2005
 48 50  0  0  1  0  0  0  0  0999 V2000
    0.0634    0.9338   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.4936   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.0659   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -0.3963   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -2.5436   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -2.9372   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -4.4104   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -4.8726   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -5.8973   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -4.1945    0.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -2.9340    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4231   -1.8260   -0.0691 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  1  13   1
M  END
$$$$
ZINC02090626
  corina  01250617563D 1   1.00000     0.00000114075
CORINA 3.20 0003  11.05.2005
 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7426   -0.5133    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -0.0775    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -0.5795    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.0995    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.5361    0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1762    0.0062   -1.1219 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.5911   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -0.0347   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.7835   -3.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1617    0.9888    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0493   -0.3550   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.1691   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  CHG  2   8   1  12  -1
M  END
$$$$
ZINC00096320
  corina  01250617553D 1   1.00000     0.00000 8916
CORINA 3.20 0003  11.05.2005
 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3081   -0.4232   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.3809    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -3.1086   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -4.4883   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -4.6878    0.9328 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.0266    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -5.4708   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5452   -1.5359   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 11 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$
ZINC02282402
  corina  01250617563D 1   1.00000     0.00000124359
CORINA 3.20 0003  11.05.2005
 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.1260    1.2007   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9128   -0.3541   -1.9721 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.2171   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.7808   -1.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    3.1095   -1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    3.6149   -2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    3.8878   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.0135   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.6853   -0.5582 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0021    2.8847   -2.4732 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5542    5.1894   -1.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4683    6.1972   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    7.2461   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    6.5930   -3.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    5.8426   -3.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    5.3105   -2.2574 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1654    5.4723   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    5.0303   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    4.5578   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    4.4601   -3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4011   -0.8999   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -0.6674   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    4.1107    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    3.4661   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.7573    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.0455   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    4.9884   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    6.6907   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    7.6258   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    6.6907   -4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.5506   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    5.0436   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    3.4252   -3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    4.9285   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  4  10   1  11  -1  17   1  23  -1
M  END
$$$$
ZINC01051170
  corina  01250617563D 1   1.00000     0.00000680396
CORINA 3.20 0003  11.05.2005
 52 56  0  0  1  0  0  0  0  0999 V2000
   -0.7985    0.2246   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.0736   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.3215   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.2713   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.0270   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.2748   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.5417   -0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6596   -1.9044    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.9688   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -2.7929   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.4350   -2.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9534   -0.4410   -1.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3819   -0.7661   -1.6648 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2435    0.0702   -2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -0.2338   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -1.4195   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -2.2290   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -1.8685   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7000    2.0856   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    1.2539   -2.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767    2.8738   -4.2303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.5274   -3.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -2.2464   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -2.3314   -5.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -1.7405   -6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3436   -0.8973   -4.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -3.9412   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3421   -4.5955    0.0975 S   0  5  0  0  0  0  0  0  0  0  0  0
    4.0658    0.4049    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.4187   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1769   -1.0880   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    0.5707   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -1.6818   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0631   -2.5184   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7490    1.5017   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -2.7439   -3.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8326   -7.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.5224   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.3287   -4.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    0.3848    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 10 30  1  0  0  0  0
 30 31  3  0  0  0  0
  9 32  1  0  0  0  0
  7 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  CHG  2  13   1  32  -1
M  END
$$$$
ZINC03669007
  corina  01250617563D 1   1.00000     0.00000199339
CORINA 3.20 0003  11.05.2005
 28 27  0  0  1  0  0  0  0  0999 V2000
    1.7991   -1.1488    4.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9813   -2.0608    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -2.9528    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -2.0530    0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9620   -2.8113    0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9353   -4.2505    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -4.5872    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -5.1582    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -6.5254    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -2.7343   -1.5048 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -2.9772   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -1.2784   -2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1716    0.1984    0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.2898   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -2.0721    4.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2847   -6.8915    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -6.5567    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6162   -3.7252   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -1.1656   -2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.4624    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.5968   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$
ZINC00092388
  corina  01250617553D 1   1.00000     0.00000 5797
CORINA 3.20 0003  11.05.2005
 24 24  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7309   -0.5033    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9477    0.1312   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4190    0.6560   -2.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.8352   -4.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.1443   -3.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.8475    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    1.2225   -4.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    2.1684   -5.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    2.0073   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -0.6537   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.1722   -4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
$$$$
ZINC03173047
  corina  01250617563D 1   1.00000     0.00000165242
CORINA 3.20 0003  11.05.2005
 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0887    1.4285   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   -0.0984   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -0.5553    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.0859    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    1.4409    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.8978   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.5246    2.4108 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0760   -0.0766    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -0.1555    5.0687 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7059   -1.6430    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2735    1.7753    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.4698   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.9856   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -0.1267    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.9496    3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.7234    3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -2.3336    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -2.4185    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  CHG  5   7   1  11  -1  12  -1  16  -1  17  -1
M  END
$$$$
ZINC02641623
  corina  01250617563D 1   1.00000     0.00000138436
CORINA 3.20 0003  11.05.2005
 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.3784    0.8767   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.5008   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1539   -0.1694   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.2314   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.7364   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    2.0896   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.5681   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.1864   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.6758   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.1621   -0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8642   -2.5374   -0.8090 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9002   -2.6113    1.7074 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.7478    2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.3424    2.4961 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2715   -4.1297    1.8122 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7478   -0.3048    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    1.2675   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.1611   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -2.0955   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.8014   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    3.1588   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    2.2304   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -2.6901   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792   -0.4005    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  3  12   1  15  -1  16  -1
M  END
$$$$
ZINC01900436
  corina  01250617563D 1   1.00000     0.00000107596
CORINA 3.20 0003  11.05.2005
 45 48  0  0  1  0  0  0  0  0999 V2000
   -0.5063    1.4586   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1758   -0.8255    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -2.1275    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -2.1456   -0.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.8248   -1.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -3.1506    1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -2.8482    2.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.5989    3.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -0.4262    2.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4658    0.0689    3.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.5432    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.2145    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    1.5202    4.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.1429    3.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.3934    3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.7573    3.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.7504    2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.7830    2.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    3.0796    3.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.0536    5.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    2.0622    5.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6765   -1.3949    4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.3095    5.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2612   -1.1976    6.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8393   -1.5651    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -0.2281    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    2.0735    4.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    3.1656    4.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    3.3428    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    3.8189    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1764    4.1156    6.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -1.0350    6.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.3626    6.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8635   -4.7733    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -3.6584    4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$
ZINC02027552
  corina  01250617563D 1   1.00000     0.00000112001
CORINA 3.20 0003  11.05.2005
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3755    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.6645   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.1017   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.4775   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    2.0670    0.0026 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9723   -0.6752   -0.0391 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -0.8545   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    0.2170    0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -1.9470    0.6519 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2880   -2.0206   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.9177    0.0121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -1.1293   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -2.1712    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.1097    0.7223 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.8959    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.0796   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.0361    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -2.4091   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  CHG  3   6   1  10  -1  15  -1
M  END
$$$$
ZINC02895869
  corina  01250617563D 1   1.00000     0.00000155095
CORINA 3.20 0003  11.05.2005
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3793    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5414   -0.7819   -0.0360 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.0941   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.3718   -0.0269 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -3.2780   -0.0616 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -4.8093   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -6.0098   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3561   -0.3290    3.7500 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.9239   -0.5600    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    1.9922   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2993   -7.3329   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -0.7990   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.8089   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.7035    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -0.9044    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    0.0687    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632    1.6766    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  3   8   1  18  -1  25  -1
M  END
$$$$
ZINC00984410
  corina  01250617563D 1   1.00000     0.00000634602
CORINA 3.20 0003  11.05.2005
 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0166    1.3735    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3707    1.3090   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    2.0662    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    3.7437    0.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    3.3793   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.0017   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    4.3119   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.8859   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    5.6422   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.9367    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.5107    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.2670   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.9070    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.4683   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    6.2173   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.8421    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
$$$$
ZINC02258917
  corina  01250617563D 1   1.00000     0.00000122988
CORINA 3.20 0003  11.05.2005
 60 62  0  0  1  0  0  0  0  0999 V2000
    0.4018    1.5104   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6129   -0.8159   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4393    4.3579   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  3  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  CHG  2   4   1  12   1
M  END
$$$$
ZINC01800207
  corina  01250617563D 1   1.00000     0.00000103520
CORINA 3.20 0003  11.05.2005
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.6596    1.6716    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.1645    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.5660    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.1448    3.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -1.6659    3.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.2244    2.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.7063    1.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.2523    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -3.6844    2.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -4.4148    2.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -5.7211    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -6.5722    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -6.0712    2.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -7.7832    2.1468 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3023   -6.3216    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -5.6051    1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -7.5392    1.9626 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6346    1.9813    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.2013    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.9057    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.0694    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.1099    4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.9493    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -2.1145    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.1541    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -4.1018    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  CHG  2  14  -1  17  -1
M  END
$$$$
ZINC00199201
  corina  01250617563D 1   1.00000     0.00000142166
CORINA 3.20 0003  11.05.2005
 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3853    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.3566   -0.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.3250   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0569    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.8085   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    3.0037   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.9286   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.9429    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -0.5904    0.0275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -2.2720    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -3.0039    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -2.3323   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -2.7555    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858   -3.9507    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -1.8756    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.9232    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.1367    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    1.3417   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -4.0837    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.8701   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567   -2.2887    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  5 18  1  0  0  0  0
  8 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
$$$$
ZINC03198651
  corina  01250617563D 1   1.00000     0.00000166213
CORINA 3.20 0003  11.05.2005
 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5271    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4833   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.2960   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.4367   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.9370   -1.6711 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9224    1.3625   -2.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.0170   -2.9964 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.7565   -3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    3.1668   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    2.8126    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    4.0969    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    3.7427    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    5.2654    2.4734 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549    4.9081    3.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    5.9881    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    6.0708    2.9910 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4104    2.0723   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.8862   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.8767    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -0.3647    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.3843    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.5450   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.3147   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    2.5584   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    1.2302   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    3.7196   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    3.7813   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    2.2597    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    2.1981   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    4.6497   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.7114    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    3.1899    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    3.1282    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    3.1546   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.8236    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  2   6   1  17  -1
M  END
$$$$
ZINC00362782
  corina  01250617563D 1   1.00000     0.00000259881
CORINA 3.20 0003  11.05.2005
 45 45  0  0  0  0  0  0  0  0999 V2000
   -3.0104   -4.3917    2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -3.3931    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -3.3533    2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -2.5202    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.8465    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.4251    2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -3.6446    2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -2.3883    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -3.9416    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -3.8047    3.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.3581    4.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -4.6253    5.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -5.0864    7.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -4.8489    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -4.7812    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -5.9967    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -7.1155    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -8.3266    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.6132    3.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.1584    5.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -0.2842    3.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.4338    5.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.9254    4.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -4.0826    3.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -4.4216    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -5.3824    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -3.7022    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.4024    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5132   -1.7766    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3936   -3.7164    6.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -5.9952    6.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -5.2869    7.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -4.3054    7.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -7.3629    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -6.8451    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -8.0792    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -8.5970    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -9.1665    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.0551    5.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.2887    5.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.3040    4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    2.0704    4.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    2.4643    5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$
ZINC03172259
  corina  01250617563D 1   1.00000     0.00000165213
CORINA 3.20 0003  11.05.2005
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.5159    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -1.9801    1.2365 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.5263    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4336   -0.5394    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   4   1
M  END
$$$$
ZINC01081332
  corina  01250617563D 1   1.00000     0.00000702947
CORINA 3.20 0003  11.05.2005
 35 35  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC00051573
  corina  01250617553D 1   1.00000     0.00000 1766
CORINA 3.20 0003  11.05.2005
 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC01893520
  corina  01250617563D 1   1.00000     0.00000107300
CORINA 3.20 0003  11.05.2005
 47 50  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  1  17  -1
M  END
$$$$
ZINC01882558
  corina  01250617563D 1   1.00000     0.00000106856
CORINA 3.20 0003  11.05.2005
 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3827    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4105    0.0253   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.4125   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.0926    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    3.4956    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    2.3146   -0.0221 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.2423   -2.4465   -0.0223 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.7220    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.9098    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.5018   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    3.9922    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    3.9688    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.2485    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -1.6919    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
$$$$
ZINC02345260
  corina  01250617563D 1   1.00000     0.00000128018
CORINA 3.20 0003  11.05.2005
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.6476    1.5444   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7758   -0.2205   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    1.1428   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.0257   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    3.7370   -0.1417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0471   -4.0601   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3807   -3.6360    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -0.9844    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.6814    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -2.0277   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -2.8617   -4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.8137   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  5 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 34  1  0  0  0  0
 19 35  1  0  0  0  0
 22 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$
ZINC01295792
  corina  01250617563D 1   1.00000     0.00000845079
CORINA 3.20 0003  11.05.2005
 23 23  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.8316   -0.0394 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.0546    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.1191    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.0637   -1.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7502    1.4667   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    0.4973   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.4235   -4.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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  5 18  1  0  0  0  0
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 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$
ZINC00298150
  corina  01250617563D 1   1.00000     0.00000214492
CORINA 3.20 0003  11.05.2005
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.0193    1.3057    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6261   -0.1314   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9691    1.8191    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$
ZINC00643156
  corina  01250617563D 1   1.00000     0.00000451064
CORINA 3.20 0003  11.05.2005
 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.4994    0.7131   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4263   -0.2629    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -2.3854   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9772   -6.3345    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1673   -3.5054    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -3.5548    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -2.5048    3.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
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  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 25 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$
ZINC01785424
  corina  01250617563D 1   1.00000     0.00000102641
CORINA 3.20 0003  11.05.2005
 61 60  0  0  1  0  0  0  0  0999 V2000
    2.0641    2.1555   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 36  1  0  0  0  0
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M  CHG  3   4   1  13   1  20   1
M  END
$$$$
ZINC00339348
  corina  01250617563D 1   1.00000     0.00000244066
CORINA 3.20 0003  11.05.2005
 24 28  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5274    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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  4 18  1  0  0  0  0
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 10 22  1  0  0  0  0
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M  END
$$$$
ZINC01891312
  corina  01250617563D 1   1.00000     0.00000107220
CORINA 3.20 0003  11.05.2005
 45 46  0  0  1  0  0  0  0  0999 V2000
   -1.1811   -0.2215   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC01420775
  corina  01250617563D 1   1.00000     0.00000934561
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3877    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC00538362
  corina  01250617563D 1   1.00000     0.00000397804
CORINA 3.20 0003  11.05.2005
 52 55  0  0  1  0  0  0  0  0999 V2000
   -0.0404    1.4192   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 26  2  0  0  0  0
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 15 39  1  0  0  0  0
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 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
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M  END
$$$$
ZINC03017716
  corina  01250617563D 1   1.00000     0.00000162473
CORINA 3.20 0003  11.05.2005
 59 60  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
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  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
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 10 42  1  0  0  0  0
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 13 44  1  0  0  0  0
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 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 28 50  1  0  0  0  0
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 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
$$$$
ZINC00622264
  corina  01250617563D 1   1.00000     0.00000438083
CORINA 3.20 0003  11.05.2005
 65 68  0  0  0  0  0  0  0  0999 V2000
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  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  CHG  2   3   1  10   1
M  END
$$$$
ZINC02138478
  corina  01250617563D 1   1.00000     0.00000116867
CORINA 3.20 0003  11.05.2005
 31 30  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.5125    0.0124 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.3689    8.0121    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    8.6181    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    8.6074    1.4071 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7567    6.6483   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    5.9347   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    7.8603   -1.1712 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7301    4.4134   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8641   -0.1783   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  3 23  1  0  0  0  0
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  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  CHG  3   3   1  12  -1  15  -1
M  END
$$$$
ZINC01792791
  corina  01250617563D 1   1.00000     0.00000103074
CORINA 3.20 0003  11.05.2005
 17 17  0  0  0  0  0  0  0  0999 V2000
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    2.3506    0.0074   -0.0199 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3753    1.3309   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    2.0613    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    3.9519    0.0110 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    1.9975   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -0.9145    0.0121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -2.1686    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4238    1.4928   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.9672   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  CHG  2   4   1  12  -1
M  END
$$$$
ZINC00752234
  corina  01250617563D 1   1.00000     0.00000506751
CORINA 3.20 0003  11.05.2005
 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8927   -1.7872   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6415    3.7527   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6742   -0.0317   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -1.2351   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8546   -3.6960   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431   -4.9604   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -3.7663   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -5.5440   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$
ZINC00388470
  corina  01250617563D 1   1.00000     0.00000278578
CORINA 3.20 0003  11.05.2005
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.7789   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.7121    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.0724    2.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -2.0535    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -0.6984   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.0482   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -2.0392   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.0300   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    2.0201    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.7918   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.7818    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.4626    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -2.4393   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
$$$$
ZINC01437909
  corina  01250617563D 1   1.00000     0.00000947286
CORINA 3.20 0003  11.05.2005
 33 32  0  0  0  0  0  0  0  0999 V2000
    0.4310    1.5988    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1743    2.5109   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2985   -1.8549   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  1 13  1  0  0  0  0
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  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
$$$$
ZINC02361465
  corina  01250617563D 1   1.00000     0.00000129012
CORINA 3.20 0003  11.05.2005
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.4765   -1.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.7012   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -2.1448   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -0.7045   -2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7540   -0.4342   -2.3573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.8920   -4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3073   -0.1465   -3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4433    0.0795   -5.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.2818   -5.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.3499   -5.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5986   -0.0180   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7478   -1.8988   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -2.1672   -5.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.5771   -5.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.6389   -4.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.9752   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  0  0  0  0
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  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
$$$$
ZINC02656566
  corina  01250617563D 1   1.00000     0.00000139545
CORINA 3.20 0003  11.05.2005
 39 39  0  0  0  0  0  0  0  0999 V2000
    0.1467   -1.3225    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.0833    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  1  15   1
M  END
$$$$
ZINC02219364
  corina  01250617563D 1   1.00000     0.00000120718
CORINA 3.20 0003  11.05.2005
 45 48  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 16 21  2  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  3  0  0  0  0
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 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 17 35  1  0  0  0  0
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 22 40  1  0  0  0  0
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 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$
ZINC02296062
  corina  01250617563D 1   1.00000     0.00000125136
CORINA 3.20 0003  11.05.2005
 32 32  0  0  1  0  0  0  0  0999 V2000
   -0.2540    0.9391    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2713   -0.0916   -0.1253 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.8534    1.7730    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    2.1125   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    2.4409    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  2   4   1  12  -1
M  END
$$$$
ZINC01276471
  corina  01250617563D 1   1.00000     0.00000832720
CORINA 3.20 0003  11.05.2005
 32 33  0  0  1  0  0  0  0  0999 V2000
    1.2644    1.3587    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6040   -2.0799    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3085   -0.8788   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.1003   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0242   -4.0399    2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -4.6950    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.9470    4.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -4.6383    5.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -5.9514    5.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -6.6626    4.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -6.0976    3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 11 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 10 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  7 24  1  0  0  0  0
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  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$
ZINC00124641
  corina  01250617553D 1   1.00000     0.00000 2361
CORINA 3.20 0003  11.05.2005
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5251   -3.6292    3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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  3 23  1  0  0  0  0
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  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2  11   1  14  -1
M  END
$$$$
ZINC00204109
  corina  01250617563D 1   1.00000     0.00000145592
CORINA 3.20 0003  11.05.2005
 35 36  0  0  1  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0229   -0.7101    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0628   -2.7411    2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -3.9128    2.3641 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2727   -5.1387    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8703   -6.1963    2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0101   -3.0931   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3457   -2.0873    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9658   -5.9956   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  2   4   1  10  -1
M  END
$$$$
ZINC00001735
  corina  01250617553D 1   1.00000     0.00000 52
CORINA 3.20 0003  11.05.2005
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0168    1.3873    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.6358   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.0437   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.3677   -0.0128 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1981    2.0665    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    3.4546    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0483   -0.0211 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.6495   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.7234    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.1685   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -2.9272    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -2.5505   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -1.0347   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.3309   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.9275    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    3.9214    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    3.9575    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6195   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -0.1647   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -2.4462   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -2.4236    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -3.9999    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -2.6604    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.8525   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -3.0554   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.7553   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -0.7381   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.7487   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.6172   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  CHG  2   5   1   8  -1
M  END
$$$$
ZINC00640072
  corina  01250617563D 1   1.00000     0.00000449127
CORINA 3.20 0003  11.05.2005
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3794    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.6881   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0160   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    1.4127   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    2.0906    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    3.9813    0.0114 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    2.1700   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    2.4870   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    2.5098    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -0.9113   -0.0389 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.0867   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -0.9682    0.0124 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.9047    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.0056    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -2.5793   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.5640   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
$$$$
ZINC02187456
  corina  01250617563D 1   1.00000     0.00000118778
CORINA 3.20 0003  11.05.2005
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.1977    1.4263    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.0680    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.6465    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7698   -0.4572    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    2.0107   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1424   -3.7315    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.2916    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6523   -0.4698   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2  10  -1  19  -1
M  END
$$$$
ZINC00374957
  corina  01250617563D 1   1.00000     0.00000268435
CORINA 3.20 0003  11.05.2005
 37 37  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
$$$$
ZINC02811481
  corina  01250617563D 1   1.00000     0.00000149556
CORINA 3.20 0003  11.05.2005
 46 46  0  0  1  0  0  0  0  0999 V2000
    0.2928    1.5891   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.0615   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4222   -1.1312   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.6552   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.4223   -4.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.9477   -5.7893 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2519    2.3820   -6.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.6282   -7.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    2.8929   -8.0567 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6735    2.6104   -9.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    3.9296  -10.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1869    4.9615   -8.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7857    2.8879   -4.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  CHG  1  14   1
M  END
$$$$
ZINC01272529
  corina  01250617563D 1   1.00000     0.00000830193
CORINA 3.20 0003  11.05.2005
 40 41  0  0  1  0  0  0  0  0999 V2000
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    0.4240   -1.8868    3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3759   -0.1748   -7.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -0.4540   -7.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.6815   -8.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    1.7676   -6.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.7830   -6.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    1.1015   -4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.2432   -4.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  CHG  2   9  -1  15   1
M  END
$$$$
ZINC03055231
  corina  01250617563D 1   1.00000     0.00000163725
CORINA 3.20 0003  11.05.2005
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0180    1.3766   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    1.8632   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    1.1935   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.0304   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.4556    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.2187    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.6508   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.0370   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.2528   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -0.6229   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    0.1247   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.8556   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782   -0.0749   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316    0.7520   -1.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058    0.9685    0.8573 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    2.0555    0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    0.0768    2.1432 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3051    1.6699    0.7908 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0709   -1.2429   -0.7596 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220   -2.1495    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   -2.1395   -2.0293 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4123   -0.4434   -0.8864 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9601    1.9046   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.7676   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.5738   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.3601    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.1588    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.6179    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -1.5928   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    0.7554   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    0.7485    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4038   -1.4864    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322   -1.4795   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    0.2626   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  CHG  4  17  -1  18  -1  21  -1  22  -1
M  END
$$$$
ZINC02191290
  corina  01250617563D 1   1.00000     0.00000118972
CORINA 3.20 0003  11.05.2005
 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0988    1.0927   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    0.2256   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.3914   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.1391   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.7333    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    1.3462   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    1.0519    1.6542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.7621   -0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -0.0543   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -0.7092   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    0.0069   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.3592   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    1.9449   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    1.2357   -0.9924 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0233   -2.4273   -0.1787 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -3.1479   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -2.6846    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -2.6852    0.7531 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.4807   -3.1197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.5765   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.0299   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    2.0243    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.6877   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -0.4745   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433    1.9467   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    2.9963   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    1.6719   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END
$$$$
ZINC02306159
  corina  01250617563D 1   1.00000     0.00000125711
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3784    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.6796   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.0304   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.4175   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    2.0883    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.6319   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.9441   -1.5116 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.4602   -2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.4691   -2.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.0903   -1.2585 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    1.4118    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    0.0350   -1.1685 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5549    2.4023   -1.9212 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3135   -2.0467   -1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -2.5376   -2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -1.9203   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256   -2.4215   -4.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -3.5374   -5.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -4.1543   -4.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834   -3.6602   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.9047    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.5563    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.7595   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.9724   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    3.1682    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    0.3139   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173   -1.0485   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233   -1.9412   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -3.9275   -6.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -5.0258   -4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -4.1426   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
 10 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2  13  -1  14  -1
M  END
$$$$
ZINC00690217
  corina  01250617563D 1   1.00000     0.00000476177
CORINA 3.20 0003  11.05.2005
 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.6794    1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -2.0048    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -2.6990    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -2.0846   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.6991   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -2.8813   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.8642    2.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -4.5734    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -5.5292    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -6.9714    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -8.0919    4.1947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -9.6365    3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399  -10.7522    4.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272  -11.9276    3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070  -11.9833    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954  -10.7977    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -9.6549    2.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689  -10.8104   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467  -13.1913    4.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -5.3566    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -4.5518    3.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -6.0971    5.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.1723   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -3.0878   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.3109   -3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC00459513
  corina  01250617563D 1   1.00000     0.00000337821
CORINA 3.20 0003  11.05.2005
 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC00970133
  corina  01250617563D 1   1.00000     0.00000625073
CORINA 3.20 0003  11.05.2005
 62 65  0  0  1  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC02845787
  corina  01250617563D 1   1.00000     0.00000151786
CORINA 3.20 0003  11.05.2005
 38 38  0  0  0  0  0  0  0  0999 V2000
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   -1.6168   -7.2937   -1.8657 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -1.0164   -0.8728   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2823   -0.7041   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5680    0.1420    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.6829    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -4.7588   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -4.9051    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.8634   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -4.7171   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 18 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  3   9  -1  17  -1  25  -1
M  END
$$$$
ZINC02454583
  corina  01250617563D 1   1.00000     0.00000133942
CORINA 3.20 0003  11.05.2005
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.2419    2.3934    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1427    0.4362    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.8057    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.3091    1.8110 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8624    0.9184    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.1516    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.6639    3.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1972    3.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.4607    2.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.4776    4.4352 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -1.5652    1.8895    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.7647   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.4556    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    1.9870    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -1.6100    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.5074    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -1.4210    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.1831    3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    1.7455    3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -0.5069   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    1.0008   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  CHG  4   2   1   6   1  12  -1  16  -1
M  END
$$$$
ZINC00532293
  corina  01250617563D 1   1.00000     0.00000393345
CORINA 3.20 0003  11.05.2005
 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.3028   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1627    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.9858    1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    2.1250    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.5910    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -2.3267    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -2.1610    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -3.1660    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.5670   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -1.3901   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -2.5293   -1.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    1.9054    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.5567    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -1.7588   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.9634   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.1654    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.2293   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2971   -3.6151    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -3.0550   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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  8 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$
ZINC03269810
  corina  01250617563D 1   1.00000     0.00000170431
CORINA 3.20 0003  11.05.2005
 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3780    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6452   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.7191   -0.0165 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.0514    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -2.3759   -0.0248 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -2.5443    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -3.0111    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -2.8489   -1.6100 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8550   -4.1855   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -4.5808   -3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -5.9156   -3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -6.8485   -2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -6.4463   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -5.1157   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -7.3800   -0.2059 N   0  5  0  0  0  0  0  0  0  0  0  0
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    3.8332   -9.9750    3.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4985   -9.4975    3.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -6.3407   -4.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -5.5268   -5.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5455   -8.0235   -6.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    1.9134    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.5647    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    3.1174    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.8561   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -7.8827   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -4.8052    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -8.3306    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516  -10.3908    3.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425  -11.4647    4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -8.2803   -4.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -7.4868   -7.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -9.0122   -6.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  5 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  CHG  2   9  -1  16  -1
M  END
$$$$
ZINC01757690
  corina  01250617563D 1   1.00000     0.00000101429
CORINA 3.20 0003  11.05.2005
 67 70  0  0  0  0  0  0  0  0999 V2000
    0.0888    1.4748    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.0464    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -0.5686    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.9530    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -2.5784    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.8206    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.4346    3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6053   -2.4534    4.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  28   1
M  END
$$$$
ZINC00006310
  corina  01250617553D 1   1.00000     0.00000 26
CORINA 3.20 0003  11.05.2005
 29 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 17 29  1  0  0  0  0
M  END
$$$$
ZINC03166083
  corina  01250617563D 1   1.00000     0.00000164970
CORINA 3.20 0003  11.05.2005
 27 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
$$$$
ZINC02193533
  corina  01250617563D 1   1.00000     0.00000119066
CORINA 3.20 0003  11.05.2005
 41 44  0  0  0  0  0  0  0  0999 V2000
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   -1.2474    7.7404   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    9.2175   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.8374   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.4322   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  CHG  3  11   1  13   1  16   1
M  END
$$$$
ZINC00108989
  corina  01250617553D 1   1.00000     0.00000 9328
CORINA 3.20 0003  11.05.2005
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.3630    1.5699    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.0333    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.3117   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.8370    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    2.0650    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.4785    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.1267    1.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -3.2498    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -3.7259    1.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -3.0784    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -1.9574    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -3.5728    1.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -4.8210    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -5.9076    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -5.0814    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2890   -3.9247    2.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8932   -5.3192    3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5843   -2.4624    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
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  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
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 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
$$$$
ZINC00051143
  corina  01250617553D 1   1.00000     0.00000 1386
CORINA 3.20 0003  11.05.2005
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.6794    1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -2.0048    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.6990    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.0846   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.6991   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -2.8813   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -2.8642    2.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -4.5734    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -5.5148    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -5.0753    4.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -6.9706    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -7.6995    1.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -8.8793    2.0701 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.1569   -9.1188    3.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -8.0086    3.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -7.9004    5.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -7.2215    0.6660 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -0.1723   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -3.0881   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -2.3107   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -3.8214   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1797   -8.6999    5.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -7.0251    5.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
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  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  2  15   1  19  -1
M  END
$$$$
ZINC00494004
  corina  01250617563D 1   1.00000     0.00000363350
CORINA 3.20 0003  11.05.2005
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.5112    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -1.7635   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -2.2238   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -3.4296   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -4.1757   -1.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.7160   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.5075   -1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5770   -3.2577   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
$$$$
ZINC02908038
  corina  01250617563D 1   1.00000     0.00000155832
CORINA 3.20 0003  11.05.2005
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0038    1.4111    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.0637    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -0.6150    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.0590    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.4188   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    2.0908   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.0881   -0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.4282   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    2.0300   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    0.1183   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1682   -3.3508    2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -2.8985    3.1322 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0178   -0.8989   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -0.2140   -3.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -1.4648   -2.3544 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9411    1.9341    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.4604    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.6671    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    3.1430   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    3.0331   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -2.3871    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    0.2085   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767   -2.3246   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -1.4051    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2  21  -1  24  -1
M  END
$$$$
ZINC01253192
  corina  01250617563D 1   1.00000     0.00000819723
CORINA 3.20 0003  11.05.2005
 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0751    1.3327   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.0426   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -0.6618   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    0.1241   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.5078    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.1052    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -0.4795   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.2371    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -0.3216   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -1.7853   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -2.2749   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -1.4717   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -0.1517   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    0.4627    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    1.8067    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861   -2.0309   -0.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.5240   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -2.1320   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -2.6631   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.8863   -0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    1.8101   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.6401   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    2.1171    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    3.1815    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.4398   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    2.2415    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822   -2.9921   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5731   -1.4640   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -3.8455   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
$$$$
ZINC02819772
  corina  01250617563D 1   1.00000     0.00000150103
CORINA 3.20 0003  11.05.2005
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3768    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6807   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.0223   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    1.4033   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    2.0861    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    3.4828    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    4.1699    0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    5.5598    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    6.2401    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    7.7097    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    8.3526    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    7.5740    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    6.2964    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    9.7423    0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   10.4684    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   11.8648    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   12.5863   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   13.9669   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   14.6312    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   13.9160    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   12.5352    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   16.3928    0.0769 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   16.7896    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   16.8408    0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   16.8149   -1.2288 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.4426   -0.0217 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.8552    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -2.8817    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -2.8579   -1.4158 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.9261   -0.5561    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.5092   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.9517   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    3.9770    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.6757    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    5.7119    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    8.2680   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    7.3134    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    8.1850    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    6.5573   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    5.6559    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   10.2093    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   10.0013   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   12.0681   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   14.5285   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   14.4379    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   11.9773    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  CHG  2  26  -1  30  -1
M  END
$$$$
ZINC02831569
  corina  01250617563D 1   1.00000     0.00000150944
CORINA 3.20 0003  11.05.2005
 63 65  0  0  1  0  0  0  0  0999 V2000
    1.2934   -1.4949    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -1.1629    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.7778   -0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -1.8046   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.2296   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    0.1233   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.4859   -2.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.9279   -1.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.5129   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    1.6547    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.2774   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    3.2552   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.1684   -2.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1088   -2.3323   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.3663   -4.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -1.5508   -5.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -2.6294   -5.8047 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.5684   -4.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -3.4500   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -3.5328   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -3.3130   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -2.6091    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -3.9297   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406   -4.7094   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -5.4375   -0.5762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -4.9614   -2.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -4.4339   -2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7639   -5.8368   -3.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  17   1
M  END
$$$$
ZINC02910017
  corina  01250617563D 1   1.00000     0.00000155977
CORINA 3.20 0003  11.05.2005
 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC02679797
  corina  01250617563D 1   1.00000     0.00000140895
CORINA 3.20 0003  11.05.2005
 56 57  0  0  1  0  0  0  0  0999 V2000
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 10 34  1  0  0  0  0
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 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  CHG  1  13   1
M  END
$$$$
ZINC02697313
  corina  01250617563D 1   1.00000     0.00000141715
CORINA 3.20 0003  11.05.2005
 56 59  0  0  0  0  0  0  0  0999 V2000
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 18 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  1 31  1  0  0  0  0
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  3 35  1  0  0  0  0
  8 36  1  0  0  0  0
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 10 39  1  0  0  0  0
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 17 45  1  0  0  0  0
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 20 47  1  0  0  0  0
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 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  1  15   1
M  END
$$$$
ZINC00001239
  corina  01250617553D 1   1.00000     0.00000 26
CORINA 3.20 0003  11.05.2005
 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9228   -4.0425    4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -5.3945    3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
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  1 13  1  0  0  0  0
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  4 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$
ZINC01268785
  corina  01250617563D 1   1.00000     0.00000828266
CORINA 3.20 0003  11.05.2005
 48 48  0  0  1  0  0  0  0  0999 V2000
    0.1083    0.3015   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  CHG  1   4   1
M  END
$$$$
ZINC02913949
  corina  01250617563D 1   1.00000     0.00000156212
CORINA 3.20 0003  11.05.2005
 51 53  0  0  1  0  0  0  0  0999 V2000
   -0.0186    1.5258    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0040   -0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8324   -0.4904    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -1.9978    1.7067 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8919    1.1194   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  3  12  -1  18   1  21   1
M  END
$$$$
ZINC02205026
  corina  01250617563D 1   1.00000     0.00000119774
CORINA 3.20 0003  11.05.2005
 37 40  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3830    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1634    2.0971    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4682    0.7205   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1371   -1.5808    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945    0.0817    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -3.4438   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -4.4359   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -2.3169   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -1.3211   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  2   9   1  11   1
M  END
$$$$
ZINC00201619
  corina  01250617563D 1   1.00000     0.00000143836
CORINA 3.20 0003  11.05.2005
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1805   -2.0730    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4652   -2.8609    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6192   -2.5712   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -5.3685   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.1924    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -3.0570    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -2.2890   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.8064   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -3.2809   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9491   -6.2184   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -5.3483   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
$$$$
ZINC03169436
  corina  01250617563D 1   1.00000     0.00000165112
CORINA 3.20 0003  11.05.2005
 40 42  0  0  0  0  0  0  0  0999 V2000
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    3.3073    1.8679    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    3.1697    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    4.0912   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    5.3791    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    5.7022    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    4.7364    2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    3.5148    2.1379 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5902    1.4596    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.3539   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    2.3563    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    1.8242    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  2   4   1  13   1
M  END
$$$$
ZINC02124265
  corina  01250617563D 1   1.00000     0.00000115999
CORINA 3.20 0003  11.05.2005
 29 31  0  0  1  0  0  0  0  0999 V2000
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   -0.9617    1.9070    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.5514    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0336   -1.2886   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7478    4.3820    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
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  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  4  12   1  17  -1  18  -1  21  -1
M  END
$$$$
ZINC00343921
  corina  01250617563D 1   1.00000     0.00000247238
CORINA 3.20 0003  11.05.2005
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5246    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  CHG  2   3   1  15  -1
M  END
$$$$
ZINC01424576
  corina  01250617563D 1   1.00000     0.00000937545
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.4648    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  3  0  0  0  0
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  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 10 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  CHG  2   2   1  16  -1
M  END
$$$$
ZINC02090323
  corina  01250617563D 1   1.00000     0.00000114060
CORINA 3.20 0003  11.05.2005
 46 47  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   4   1  16   1
M  END
$$$$
ZINC00171774
  corina  01250617563D 1   1.00000     0.00000121992
CORINA 3.20 0003  11.05.2005
 48 48  0  0  0  0  0  0  0  0999 V2000
    0.3742   -0.2627    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.6746    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.6699    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -2.0416    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -1.7223   -1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.3165   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -0.9078   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.0272   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -0.7471   -4.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.7667   -3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.9652   -3.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -3.0592   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0132   -1.2504   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.5019   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.6337   -5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.2344   -3.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    0.1109   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
$$$$
ZINC01529193
  corina  01250617563D 1   1.00000     0.00000100177
CORINA 3.20 0003  11.05.2005
 31 30  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.4723   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.0923   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.6115   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.4924   -2.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -0.0788   -2.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7695   -1.0930   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -2.4226   -2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -2.5468   -1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -3.4737   -3.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    1.2794   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    2.0398   -3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    1.6179   -4.0336 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.6008    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.1336    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.6235    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7803   -0.7404   -3.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -3.3744   -4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -4.3295   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  CHG  1  16  -1
M  END
$$$$
ZINC02446911
  corina  01250617563D 1   1.00000     0.00000133587
CORINA 3.20 0003  11.05.2005
 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.2020    1.1759    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.1705    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.7984    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -0.0797    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    1.2669    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    1.8944    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.7644   -0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4115    0.1659   -0.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.2746   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.6260   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -2.0504   -3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -1.1056   -4.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    0.2190   -3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    0.5964   -2.6717 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.2920    1.3640 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.0557    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.9012    2.3014 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3771   -2.3725    1.0728 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1423    1.6674    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -0.7320    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -1.8505   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    1.8283    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    2.9466    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -1.6364   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    1.0892   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -2.3340   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -3.0931   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.4045   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965    0.9570   -4.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    1.5337   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  CHG  3  14   1  17  -1  18  -1
M  END
$$$$
ZINC02604120
  corina  01250617563D 1   1.00000     0.00000136133
CORINA 3.20 0003  11.05.2005
 37 37  0  0  0  0  0  0  0  0999 V2000
    0.4095   -0.6780    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -0.9562    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.3399    2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.3803    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -1.2331   -1.1074 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.4788   -1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -1.6476   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -0.9024   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -1.5789   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -2.7188    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -2.7504   -0.0509 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.3677   -1.1552   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.2884   -1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
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 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  CHG  1  11   1
M  END
$$$$
ZINC00315066
  corina  01250617563D 1   1.00000     0.00000226088
CORINA 3.20 0003  11.05.2005
 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 30  1  0  0  0  0
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M  END
$$$$
ZINC00445894
  corina  01250617563D 1   1.00000     0.00000327913
CORINA 3.20 0003  11.05.2005
 48 50  0  0  1  0  0  0  0  0999 V2000
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   -3.6198   -0.6215   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  2   5   1  12  -1
M  END
$$$$
ZINC03623582
  corina  01250617563D 1   1.00000     0.00000197901
CORINA 3.20 0003  11.05.2005
 55 59  0  0  1  0  0  0  0  0999 V2000
    7.3392    1.5020   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  CHG  2  16   1  27  -1
M  END
$$$$
ZINC00066143
  corina  01250617553D 1   1.00000     0.00000 4137
CORINA 3.20 0003  11.05.2005
 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 16 35  1  0  0  0  0
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 17 37  1  0  0  0  0
M  END
$$$$
ZINC02421243
  corina  01250617563D 1   1.00000     0.00000132017
CORINA 3.20 0003  11.05.2005
 48 52  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3786    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
  8 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
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 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  1  27  -1
M  END
$$$$
ZINC02752697
  corina  01250617563D 1   1.00000     0.00000145323
CORINA 3.20 0003  11.05.2005
 35 36  0  0  1  0  0  0  0  0999 V2000
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   -0.9198   -1.7599    2.2560 N   0  3  1  0  0  0  0  0  0  0  0  0
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   -2.0180   -2.7076   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0530    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.3859    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -2.1080    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -3.7637    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -3.2682    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -1.6369    3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.4008    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  CHG  2   9   1  14  -1
M  END
$$$$
ZINC01750818
  corina  01250617563D 1   1.00000     0.00000101278
CORINA 3.20 0003  11.05.2005
 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.0273    1.4403    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.0629    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.6307    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.0541    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.4421    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    2.1312    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.1394   -0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9754    1.9260   -2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.7086   -3.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.9252   -3.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.1251   -4.7395 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7547    3.0276    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    2.1976    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    3.1176    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    4.3252    3.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    2.6543    4.5980 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.6267    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.9774    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.4729    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -1.7066    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.2072   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    3.3989   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    3.6275   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    1.3542   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.2446   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    3.7488    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.5567    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.5380    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.6004    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -0.9002   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2  12  -1  17  -1
M  END
$$$$
ZINC03117585
  corina  01250617563D 1   1.00000     0.00000164604
CORINA 3.20 0003  11.05.2005
 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0875    1.1544    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.1183    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -0.7072    0.4916 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.0846    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    1.4891    1.3836 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.5326    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.8331    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.2522   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.3120   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -1.1995   -0.0392 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.3645    0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -3.2872   -0.5999 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5130   -3.2565   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -4.0528   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -5.1034   -0.9866 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.4581    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -3.5001    0.7756 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2448   -4.8587    1.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.7851    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.6096    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -1.3901    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    0.0110    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -4.0165   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.9731    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -5.6342    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -4.3655    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  4   3   1  10   1  12  -1  17   1
M  END
$$$$
ZINC00040836
  corina  01250617553D 1   1.00000     0.00000 2559
CORINA 3.20 0003  11.05.2005
 42 43  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6666   -0.5033    1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -1.6817    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.3277    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.5601    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4445    0.5860    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.4012   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.8678    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -2.0109    3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -3.1893    3.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -3.6885    4.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4864   -3.1325    4.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5145   -2.3649    3.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -4.2786    4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -2.2914    5.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -5.2184    4.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.2058    5.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.8241    3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.4848   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2120    1.2252    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5063   -3.8700    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -4.8953    5.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.9129    5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -5.5699    3.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -5.5794    5.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -5.5956    4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -3.4859    5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.5984    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.0739    4.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.0454    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.1853   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
$$$$
ZINC00315120
  corina  01250617563D 1   1.00000     0.00000226121
CORINA 3.20 0003  11.05.2005
 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3770    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.7114   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.0311   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.3829   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.0773   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    3.4633   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    4.1628    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    3.4989    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    2.0938    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    5.5599    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.3012   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7287   -1.9523   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9772   -1.7190   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.2240    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.6764    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$
ZINC01778940
  corina  01250617563D 1   1.00000     0.00000102250
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0356   -2.0135    0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -2.0888   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.8085   -1.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.4132   -2.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -3.5630   -1.5950 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -4.8019   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1055   -7.4413    0.4278 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -8.9156   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1389  -11.0003   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436  -10.1958   -0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4868    0.4490   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -4.6642    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -4.6880    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -6.3402   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -6.3164   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084  -10.6869    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -9.9529    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909  -12.8570   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433  -12.8820   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575  -12.8724   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$
ZINC00056396
  corina  01250617553D 1   1.00000     0.00000 5911
CORINA 3.20 0003  11.05.2005
 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0169    1.3942    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.6792   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.0365   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.4348   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1099    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    3.4608    0.0082 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    2.1261   -0.0215 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.6844   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.9762   -1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.0183    1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.0301   -0.0197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.6954    0.0099 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.1151    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    2.4059    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.4503   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.4895    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    2.9214   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
$$$$
ZINC03772031
  corina  01250617563D 1   1.00000     0.00000206656
CORINA 3.20 0003  11.05.2005
 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.5067    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -1.8449    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -2.5719   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -2.4267    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -3.8153    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -4.3533    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -3.5188    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -2.1359    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -1.5914    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -4.0676    0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8654   -3.1911    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0616   -3.9696   -0.2920 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2501   -3.0992   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210   -2.3397    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362   -2.1937    1.6085 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.1383   -1.8112    1.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -2.6131    1.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1298   -2.1560   -1.4543 N   0  5  0  0  0  0  0  0  0  0  0  0
  -11.3332   -1.0552   -1.7409 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7702   -0.1148   -3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -4.4632   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -5.4256    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191   -1.4914    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.5187    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -5.0309    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286   -2.3889   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9329   -4.4542   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1471   -3.7059   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2534   -2.5747    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4555   -1.7032    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960   -0.9100    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704   -3.3363    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6338   -0.7918   -4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5151    0.6387   -3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8235    0.3737   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2  17   1  20  -1
M  END
$$$$
ZINC01457690
  corina  01250617563D 1   1.00000     0.00000961138
CORINA 3.20 0003  11.05.2005
 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -0.0241   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.1335   -1.2697 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.1516   -0.3647   -2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.3783   -0.0180 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7429   -2.3203   -1.2668 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.4902   -2.8321   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.8551   -1.2558 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1594    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.6008    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.1336    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.6235    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9396   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5534   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -2.7782   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   9  -1  12  -1
M  END
$$$$
ZINC00825631
  corina  01250617563D 1   1.00000     0.00000539690
CORINA 3.20 0003  11.05.2005
 56 57  0  0  0  0  0  0  0  0999 V2000
    0.1911    1.5377   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    0.0086   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.6056   -0.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1 31  1  0  0  0  0
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  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 30 55  1  0  0  0  0
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M  END
$$$$
ZINC00330521
  corina  01250617563D 1   1.00000     0.00000237764
CORINA 3.20 0003  11.05.2005
 32 33  0  0  0  0  0  0  0  0999 V2000
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 14 30  1  0  0  0  0
 17 31  1  0  0  0  0
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M  CHG  2  13   1  15  -1
M  END
$$$$
ZINC02342846
  corina  01250617563D 1   1.00000     0.00000127876
CORINA 3.20 0003  11.05.2005
 33 34  0  0  1  0  0  0  0  0999 V2000
    4.2223   -8.3659    4.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  3  11   1  18  -1  21  -1
M  END
$$$$
ZINC02351752
  corina  01250617563D 1   1.00000     0.00000128430
CORINA 3.20 0003  11.05.2005
 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.1380   -2.7355    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.3610    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7140    1.3575   -1.4627 N   0  3  1  0  0  0  0  0  0  0  0  0
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 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  CHG  2  15   1  18   1
M  END
$$$$
ZINC00499924
  corina  01250617563D 1   1.00000     0.00000368035
CORINA 3.20 0003  11.05.2005
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0101    0.7977    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC00054532
  corina  01250617553D 1   1.00000     0.00000 4345
CORINA 3.20 0003  11.05.2005
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.1594    1.2542    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
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 22 38  1  0  0  0  0
M  END
$$$$
ZINC01082450
  corina  01250617563D 1   1.00000     0.00000703731
CORINA 3.20 0003  11.05.2005
 22 22  0  0  1  0  0  0  0  0999 V2000
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   -0.0001   -0.7351   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.2304   -2.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0595   -4.6078   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -3.2447   -3.6149 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.5280    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -3.6173    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -4.9420   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -5.2265   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -4.6951   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   7   1  14  -1
M  END
$$$$
ZINC00045127
  corina  01250617553D 1   1.00000     0.00000 6259
CORINA 3.20 0003  11.05.2005
 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.6521    1.8923    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.3883    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.0718    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.2507    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -1.6489    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -0.3973    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -2.7918    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -3.9583    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -3.6660    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -2.1331    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -4.3719    1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -4.1105    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -5.1499    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -5.1834   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -4.0125   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -2.8228   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -4.0371   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -6.3559   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -1.8590    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.2937    3.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.1081    3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4970    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.4543    4.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.8949    4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.0557   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    2.4308    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.2041   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.1135    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.1718    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.6643   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.7429    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -1.8574    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -5.4496    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -4.1320    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -4.0370    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -4.0882    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.4356    4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -5.1243    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -6.0577    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.9138   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -3.8832   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -6.5337   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -2.7790    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.4172    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.1547    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -2.5313    4.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.9161   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.7976   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.1885   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$
ZINC02289552
  corina  01250617563D 1   1.00000     0.00000124783
CORINA 3.20 0003  11.05.2005
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3789    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.6822   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.0200   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.4088   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.0870    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.1220   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    3.5869   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    4.1146   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    5.5794   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    6.2926   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    5.6144   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    6.3226   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    7.7055   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    8.3836   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    7.6814   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    8.5721    0.0006 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    8.8427   -1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    7.7071    0.7378 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7657    9.9357    0.7511 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.8707   -0.0391 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -1.1196   -1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.0165    0.6940 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.2452    0.6941 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.9055    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.5555    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -1.7621   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    3.1669    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.6474   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    3.9486   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    3.9391    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    3.7528    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    3.7624   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    6.0541   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    4.5345   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238    5.7960   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    8.2569   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463    9.4635   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  CHG  4  19  -1  20  -1  23  -1  24  -1
M  END
$$$$
ZINC02028971
  corina  01250617563D 1   1.00000     0.00000112067
CORINA 3.20 0003  11.05.2005
 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.3383    1.0540   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.3812   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.8082    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.0026    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -2.2454    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.6835    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.0036    2.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -4.4392    3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -3.5171    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -3.9633    5.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -5.3219    6.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -6.1812    5.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -5.7263    4.0768 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.2150    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -4.4136    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -2.8278   -0.7435 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6441    1.5188   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.2609   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.4597    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.9690    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -4.6492    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -2.4670    4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -3.2705    6.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -5.7027    6.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -7.2388    5.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -6.3515    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  2  13   1  16  -1
M  END
$$$$
ZINC00082978
  corina  01250617553D 1   1.00000     0.00000 7865
CORINA 3.20 0003  11.05.2005
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.3440    1.6385    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.1221   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.5496    0.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.8158    2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -1.3934    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -0.4787    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.4084   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.0437    1.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -2.3769    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.3357    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
$$$$
ZINC02077933
  corina  01250617563D 1   1.00000     0.00000113577
CORINA 3.20 0003  11.05.2005
 79 81  0  0  1  0  0  0  0  0999 V2000
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 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
$$$$
ZINC00236524
  corina  01250617563D 1   1.00000     0.00000167652
CORINA 3.20 0003  11.05.2005
 31 31  0  0  0  0  0  0  0  0999 V2000
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    3.9366   -0.3424    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    0.0800   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    1.4005    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.8851    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.2274    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -1.9966    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -1.3883   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.8341    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -3.5255   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
$$$$
ZINC03183345
  corina  01250617563D 1   1.00000     0.00000165637
CORINA 3.20 0003  11.05.2005
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0167    1.3778    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2117    3.8836    0.0108 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0006    4.5122   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    5.5540   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    6.0064   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0913    3.9661   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    4.4187    1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3192    1.8487   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    6.0059    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    6.8175   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    5.7949   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    4.0433   -4.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    3.1532   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    4.1448    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   3   1  12   1
M  END
$$$$
ZINC02250385
  corina  01250617563D 1   1.00000     0.00000122519
CORINA 3.20 0003  11.05.2005
 33 33  0  0  1  0  0  0  0  0999 V2000
   -0.6055    1.4978    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.0327    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7887    0.3933    2.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.1152    3.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.8631    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -2.2746    2.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.3353    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -2.7497    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -3.8879    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4668   -0.8039    0.2111 N   0  3  0  0  0  0  0  0  0  0  0  0
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   -1.1580    1.8867   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1477   -0.3329    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.6032   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -3.9599   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -2.5080   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.7337   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.2088    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -2.1562    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -3.6686    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8375   -1.1394   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.3142   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  1  13   1
M  END
$$$$
ZINC01882716
  corina  01250617563D 1   1.00000     0.00000106863
CORINA 3.20 0003  11.05.2005
 41 44  0  0  1  0  0  0  0  0999 V2000
   -2.8856   -2.9901    4.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.0114    4.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6581   -2.4955    3.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -3.4692    4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -3.7421    5.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.2359    2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.4839    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.6752    1.2221 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3591    1.8536    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    3.0716    1.3215 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3467    3.1385   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.9601   -0.8036 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.7421   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.9328   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.8659    0.5449 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3285    3.0442    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    0.6479    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7184    4.0422   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4487    2.0061   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    0.7624   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -0.1322   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.8365   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7916    1.8471    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    2.9946    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    3.9480    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.2265    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.5982    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.2919    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.7199    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  CHG  4   9   1  11   1  13   1  16   1
M  END
$$$$
ZINC00985526
  corina  01250617563D 1   1.00000     0.00000635402
CORINA 3.20 0003  11.05.2005
 66 70  0  0  0  0  0  0  0  0999 V2000
   -1.1957    1.5844   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.0886   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.6494    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -1.9834    0.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -2.0186   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.7497   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.3172   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -0.9949   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.0720   -3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -2.5599   -4.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -1.7618   -4.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -0.6702   -3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.1630   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.1430   -5.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 66  1  0  0  0  0
M  END
$$$$
ZINC00494005
  corina  01250617563D 1   1.00000     0.00000363351
CORINA 3.20 0003  11.05.2005
 37 39  0  0  0  0  0  0  0  0999 V2000
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 18 37  1  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
$$$$
ZINC03639731
  corina  01250617563D 1   1.00000     0.00000198326
CORINA 3.20 0003  11.05.2005
 45 48  0  0  0  0  0  0  0  0999 V2000
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 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  CHG  3  14   1  16   1  19   1
M  END
$$$$
ZINC00689897
  corina  01250617563D 1   1.00000     0.00000476010
CORINA 3.20 0003  11.05.2005
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.2683   -2.6600   -5.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2196   -0.6470   -1.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -0.1808   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806   -0.2434   -1.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.2056   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964    0.7173    0.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8496   -1.0889    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402    2.3740    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    3.7167    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    2.6759   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512   -0.2527    2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
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 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
$$$$
ZINC01436105
  corina  01250617563D 1   1.00000     0.00000946028
CORINA 3.20 0003  11.05.2005
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5270    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -0.5026    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.0811    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.5477    1.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    2.0518   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.5273    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.1502    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.7459   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5449    1.8886   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    1.8791    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8490   -1.5910    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -0.2605    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -0.2507    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.8821    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    1.7108   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    3.1416    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -2.0383   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.4878   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -0.1063   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
$$$$
ZINC02990496
  corina  01250617563D 1   1.00000     0.00000161003
CORINA 3.20 0003  11.05.2005
 37 36  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.1401    2.4439 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.0207    3.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.6623    4.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.7765    5.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -1.3069    6.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -2.3378    7.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.0548    8.1878 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8579   -3.1213    9.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -2.9384   10.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -3.9764   11.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -3.1233   10.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5581   -4.0886    8.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.9369   10.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -4.9779   11.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -3.8461   12.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -3.8447   11.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -4.1248   10.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.3838    9.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.9930   11.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  CHG  4   5   1  11   1  16  -1  17  -1
M  END
$$$$
ZINC00054558
  corina  01250617553D 1   1.00000     0.00000 4368
CORINA 3.20 0003  11.05.2005
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7761   -1.8020   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.5550   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -2.3252   -2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -3.6751   -2.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -3.7644   -3.5948 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4464   -2.5806   -4.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.6149   -3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -0.1183   -3.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -4.9271   -3.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -5.3917   -2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -4.3876   -1.6710 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2001   -6.6748   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -5.5815   -4.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -5.0619   -5.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4560   -7.3444   -5.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -8.6650   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6734   -9.1061   -5.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  2   8   1  14  -1
M  END
$$$$
ZINC03756127
  corina  01250617563D 1   1.00000     0.00000205561
CORINA 3.20 0003  11.05.2005
 67 69  0  0  0  0  0  0  0  0999 V2000
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  4 38  1  0  0  0  0
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 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  CHG  2  26   1  34  -1
M  END
$$$$
ZINC00710735
  corina  01250617563D 1   1.00000     0.00000487365
CORINA 3.20 0003  11.05.2005
 66 68  0  0  1  0  0  0  0  0999 V2000
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  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
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  1 30  1  0  0  0  0
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  7 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
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 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
M  END
$$$$
ZINC02330631
  corina  01250617563D 1   1.00000     0.00000127144
CORINA 3.20 0003  11.05.2005
 50 52  0  0  0  0  0  0  0  0999 V2000
    0.6781   -1.4229    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.7836    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -0.5687    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.8808   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.0613   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -2.2443   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.0838    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.4649    2.4923 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.4434    3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6446    3.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    1.3934    1.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    2.3557    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    2.1267    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.3556    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.1457    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.7064    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.4766    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    2.6922    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    3.6596    3.2864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.6509   -1.2005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6219    3.8418    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.6779    5.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.5121    5.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    1.4584    6.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    0.4024    4.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8494    5.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    3.8567    5.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.3335    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.7787    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.8995    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1440   -2.4939    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.8008   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.0638   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -1.1507   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.1980   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -2.4219   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.3924    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.2239   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    3.3690    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5651    1.5422    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    2.9138    3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -0.6886    6.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -1.1784    4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.6126    5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    4.4002    5.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    3.5419    6.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    4.5052    5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  1   8   1
M  END
$$$$
ZINC02458591
  corina  01250617563D 1   1.00000     0.00000134230
CORINA 3.20 0003  11.05.2005
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0164    1.3596    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -0.6547   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.7123   -0.0168 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.0443    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    3.5008    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.3314   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    5.6314   -0.8973 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8223    6.2026   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    5.4573    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    4.0779    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    3.2933    1.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -2.0434   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.8480   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.4415   -0.0361 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.8969    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -0.5675    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    3.9050   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    6.1866   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    7.2725   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    5.9377    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.7043    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    2.3342    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   8   1  15  -1
M  END
$$$$
ZINC00047244
  corina  01250617553D 1   1.00000     0.00000 8002
CORINA 3.20 0003  11.05.2005
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.6418    1.4667   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.1041   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.6913   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.0921   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    1.2837   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    2.0550   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.8702   -0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.2317   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.0645    1.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -1.0184    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -0.9183    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.8855    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242   -2.9279    2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -3.0234    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -2.0801    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.1991    3.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.0936    3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.2296    5.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -2.1488   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.8489   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -2.7058    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    2.0794   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.3488   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.7500   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    3.1241   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.8367   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.8567   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.7442   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.7126    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -1.8157    4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -3.6744    3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -3.8443    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -2.1621   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.9830    5.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -3.6661    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 18 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$
ZINC01799795
  corina  01250617563D 1   1.00000     0.00000103490
CORINA 3.20 0003  11.05.2005
 50 49  0  0  1  0  0  0  0  0999 V2000
   -0.3912   -4.3213   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.4254   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -3.1041    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -2.1756    1.7056 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.9870    1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -3.0499    2.7636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -2.2280    3.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9648   -2.6733    2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -4.3938    3.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -1.6372    3.1505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -2.5136    0.7910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -2.4291    5.0599 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.8870    5.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -1.6334    5.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -1.4687    6.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.0211    7.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -2.0622    7.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -3.9923    5.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -4.4919    6.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -5.3522    6.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
ZINC02686427
  corina  01250617563D 1   1.00000     0.00000141152
CORINA 3.20 0003  11.05.2005
 62 67  0  0  1  0  0  0  0  0999 V2000
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M  CHG  2   8   1  12   1
M  END
$$$$
ZINC01556635
  corina  01250617563D 1   1.00000     0.00000100208
CORINA 3.20 0003  11.05.2005
 38 38  0  0  1  0  0  0  0  0999 V2000
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 14 38  1  0  0  0  0
M  CHG  2   4   1   7   1
M  END
$$$$
ZINC02750559
  corina  01250617563D 1   1.00000     0.00000145195
CORINA 3.20 0003  11.05.2005
 66 69  0  0  0  0  0  0  0  0999 V2000
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 11 39  1  0  0  0  0
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 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  CHG  3  11   1  20   1  29   1
M  END
$$$$
ZINC02272432
  corina  01250617563D 1   1.00000     0.00000123766
CORINA 3.20 0003  11.05.2005
 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.0175   -0.0493   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5401   -4.1954    2.9731 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4445   -3.7896    4.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -4.0530    5.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -5.6518    3.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  1 16  1  0  0  0  0
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  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
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  5 25  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  CHG  3   3   1   9   1  14  -1
M  END
$$$$
ZINC03173280
  corina  01250617563D 1   1.00000     0.00000165251
CORINA 3.20 0003  11.05.2005
 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0301   -1.5754    3.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -2.0658    4.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -1.2131    5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -1.7426    6.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -0.8922    7.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  3  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2  17  -1  20  -1
M  END
$$$$
ZINC00371790
  corina  01250617563D 1   1.00000     0.00000266110
CORINA 3.20 0003  11.05.2005
 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0824    1.5435    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1636    0.7791   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7200   -1.6925   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -2.6096   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.9731   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3875    2.0043   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4261   -2.0458   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  2  10   1  14  -1
M  END
$$$$
ZINC01494940
  corina  01250617563D 1   1.00000     0.00000976353
CORINA 3.20 0003  11.05.2005
 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.5109    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.0476    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    0.6506    2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9605   -0.1726   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.6235    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -0.0547    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.2106   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -0.1412   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
$$$$
ZINC00352557
  corina  01250617563D 1   1.00000     0.00000253103
CORINA 3.20 0003  11.05.2005
 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.4804    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.8178    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.5499    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.8402    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.5017    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.4227   -0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.9338    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -4.6796    0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -6.0847    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -6.0707    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -4.6598    1.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -2.3807    1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.4995   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -4.3408    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -6.4370    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -6.7082    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -6.4161    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7277   -1.5894   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.1392   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  2  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
ZINC00690032
  corina  01250617563D 1   1.00000     0.00000476086
CORINA 3.20 0003  11.05.2005
 50 52  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6789   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.0285   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.4107   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.0855    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7071   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.9338   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -1.6287   -1.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3498   -2.4525   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -3.1966   -2.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8272   -2.1856   -2.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8338   -1.3618   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5100    0.1517   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9670   -7.6191    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159   -6.6533    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059   -5.8861   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -3.3967   -2.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1194   -5.8151   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 10 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
$$$$
ZINC02503394
  corina  01250617563D 1   1.00000     0.00000135160
CORINA 3.20 0003  11.05.2005
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7018    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.0841    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -2.7720   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0791   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.6918   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -0.0077   -2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.7811   -3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.1555   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3555   -1.4840   -7.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -3.1856   -9.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  CHG  1  24  -1
M  END
$$$$
ZINC00715611
  corina  01250617563D 1   1.00000     0.00000490084
CORINA 3.20 0003  11.05.2005
 77 78  0  0  0  0  0  0  0  0999 V2000
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 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
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 18 56  1  0  0  0  0
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 24 58  1  0  0  0  0
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 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
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 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
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 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
$$$$
ZINC02298700
  corina  01250617563D 1   1.00000     0.00000125287
CORINA 3.20 0003  11.05.2005
 54 57  0  0  1  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
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  3 36  1  0  0  0  0
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 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  1  13   1
M  END
$$$$
ZINC00551644
  corina  01250617563D 1   1.00000     0.00000407500
CORINA 3.20 0003  11.05.2005
 44 44  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$
ZINC02300686
  corina  01250617563D 1   1.00000     0.00000125400
CORINA 3.20 0003  11.05.2005
 56 55  0  0  0  0  0  0  0  0999 V2000
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 22 56  1  0  0  0  0
M  CHG  1   7   1
M  END
$$$$
ZINC02816498
  corina  01250617563D 1   1.00000     0.00000149886
CORINA 3.20 0003  11.05.2005
 24 24  0  0  1  0  0  0  0  0999 V2000
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    2.4581    0.6269    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.5902    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.3604   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.2939   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -1.9371    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.2278   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -2.2455    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -0.9724   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.8183   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.0004   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    1.0163   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  CHG  2   6   1  11  -1
M  END
$$$$
ZINC02127314
  corina  01250617563D 1   1.00000     0.00000116173
CORINA 3.20 0003  11.05.2005
 19 19  0  0  0  0  0  0  0  0999 V2000
    0.3389    1.4713    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.0943    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.6867   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.0822   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.2947   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    2.0753   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    3.4715   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -2.4439   -0.0224 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -2.9322   -2.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -4.3175   -2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -1.9416   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -2.7739   -2.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.0786    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.3754    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -0.6892   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    1.7648   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.8936   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    4.0168    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -2.9817   -3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
$$$$
ZINC02130261
  corina  01250617563D 1   1.00000     0.00000116359
CORINA 3.20 0003  11.05.2005
 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.1321    1.4985    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.0058    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0543   -1.9386   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.6248   -1.1304 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1727   -4.2237   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0963   -2.9337    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -2.7694    3.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.6002    4.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2479   -5.5529   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -3.9843    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -2.3499    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.5363    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -2.8617    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -3.1815    6.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.5398    5.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -4.2007    4.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.4677    3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -2.6776    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.1349    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  4   7   1  15   1  18   1  21  -1
M  END
$$$$
ZINC02026182
  corina  01250617563D 1   1.00000     0.00000111945
CORINA 3.20 0003  11.05.2005
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1399   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    1.8057    0.0120 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    2.1353   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    3.3626   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.1763   -0.0147 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8662    1.8635   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    1.2164   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    1.2327   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0801   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.2664   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    0.9609   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    1.8798   -0.0532 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0845    1.2904   -0.0772 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    3.1002   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    4.2361   -0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -1.9317   -0.0833 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    5.0279    0.0154 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    3.8762   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.2536   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.7800   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    2.8426   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   6   1  13   1
M  END
$$$$
ZINC03354237
  corina  01250617563D 1   1.00000     0.00000176226
CORINA 3.20 0003  11.05.2005
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.6967    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0880    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.7303   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.9652   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.6487   -1.1475 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.6494   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -4.1254   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -4.8684    1.0264 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2774   -5.7139    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -6.3282    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -7.5499    2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -8.1138    3.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -7.4553    4.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -6.2327    4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -5.6725    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -8.1627    6.5499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -5.6735    1.1521 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0465   -0.6958    3.5994 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1374   -0.3855    4.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.3360    5.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.0124    6.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.8838    7.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -3.0802    7.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -3.4035    6.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -2.5287    5.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0042    1.8801    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.8543    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.6547    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.1398   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -2.8279   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0536   -4.5664   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1597   -5.1067    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0670    0.6379    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  CHG  3   7   1  19  -1  30  -1
M  END
$$$$
ZINC02346568
  corina  01250617563D 1   1.00000     0.00000128103
CORINA 3.20 0003  11.05.2005
 37 40  0  0  0  0  0  0  0  0999 V2000
    7.8267   -3.1632   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -3.2266    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -2.5019    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -1.7057   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -1.6455   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -2.3742   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.9789    0.0463 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1619    0.2417   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.5454    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.5091    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -1.3468    0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    1.6740    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1701    4.8394   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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 18 19  1  0  0  0  0
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 19 24  2  0  0  0  0
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  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
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  6 30  1  0  0  0  0
 12 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  CHG  2   7   1  18   1
M  END
$$$$
ZINC03667055
  corina  01250617563D 1   1.00000     0.00000199248
CORINA 3.20 0003  11.05.2005
 34 35  0  0  1  0  0  0  0  0999 V2000
   -2.6511   -0.9856   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -1.1330   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2965   -4.2861   -3.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
$$$$
ZINC02106188
  corina  01250617563D 1   1.00000     0.00000114971
CORINA 3.20 0003  11.05.2005
 52 55  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
$$$$
ZINC03192482
  corina  01250617563D 1   1.00000     0.00000165991
CORINA 3.20 0003  11.05.2005
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.1976    1.7585    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3542   -5.3805   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  CHG  2  19   1  25   1
M  END
$$$$
ZINC02023595
  corina  01250617563D 1   1.00000     0.00000111821
CORINA 3.20 0003  11.05.2005
 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0415   -2.1136    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -2.7027   -0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -1.9865   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.6697   -1.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -2.6959   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -3.0038   -3.0129 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0633   -2.8717    2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6835    2.1307   -0.0026 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.8639   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0761   -3.8402    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.9215    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.5570    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   9  -1  12  -1
M  END
$$$$
ZINC01012116
  corina  01250617563D 1   1.00000     0.00000654097
CORINA 3.20 0003  11.05.2005
 55 58  0  0  0  0  0  0  0  0999 V2000
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 16 33  1  0  0  0  0
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 17 35  1  0  0  0  0
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 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
$$$$
ZINC02847030
  corina  01250617563D 1   1.00000     0.00000151863
CORINA 3.20 0003  11.05.2005
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.7131   -5.4641   -4.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  4 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 25 43  1  0  0  0  0
 28 44  1  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
$$$$
ZINC00161751
  corina  01250617563D 1   1.00000     0.00000113630
CORINA 3.20 0003  11.05.2005
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0510    1.0514    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4892   -3.7704   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   4   1   7  -1
M  END
$$$$
ZINC01793971
  corina  01250617563D 1   1.00000     0.00000103145
CORINA 3.20 0003  11.05.2005
 54 56  0  0  0  0  0  0  0  0999 V2000
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 19 24  2  0  0  0  0
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 29 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
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 29 50  1  0  0  0  0
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 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$
ZINC01458772
  corina  01250617563D 1   1.00000     0.00000961937
CORINA 3.20 0003  11.05.2005
 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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  5 27  1  0  0  0  0
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 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
$$$$
ZINC00380991
  corina  01250617563D 1   1.00000     0.00000272251
CORINA 3.20 0003  11.05.2005
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.0624    1.5305    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
$$$$
ZINC00337561
  corina  01250617563D 1   1.00000     0.00000242698
CORINA 3.20 0003  11.05.2005
 32 33  0  0  1  0  0  0  0  0999 V2000
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0056   -0.6660   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
  1 18  1  0  0  0  0
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  1 20  1  0  0  0  0
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  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
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 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  1   8   1
M  END
$$$$
ZINC02250355
  corina  01250617563D 1   1.00000     0.00000122518
CORINA 3.20 0003  11.05.2005
 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -0.4774    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -1.8184    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -2.3226    2.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -3.6403    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3833   -3.9467    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1618   -4.7891   -0.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -4.2313   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1467   -6.5122   -2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7730   -3.2688    4.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0039    1.9031    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.8868   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.8773    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -5.7504   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -3.6308   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.6050   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
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  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2  14  -1  19  -1
M  END
$$$$
ZINC01391241
  corina  01250617563D 1   1.00000     0.00000912674
CORINA 3.20 0003  11.05.2005
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.6404    0.4351    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.8548    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.0789   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.2255   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -2.3949   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3996   -2.7299    3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7928   -3.5893   -4.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -3.2029   -7.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.0126   -6.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.6349   -4.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
  8 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2  13   1  18  -1
M  END
$$$$
ZINC02895843
  corina  01250617563D 1   1.00000     0.00000155093
CORINA 3.20 0003  11.05.2005
 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.2552   -0.8603   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.0300   -0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5943    2.3204    3.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.1449    4.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8713    3.3187    3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    2.1041    5.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    1.1201    6.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4070    1.7221    0.0146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0090   -1.9204   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1480    3.2522    4.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.4841    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    4.2505    4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    3.1936    4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    3.3482    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  CHG  2  11  -1  15  -1
M  END
$$$$
ZINC00239295
  corina  01250617563D 1   1.00000     0.00000169931
CORINA 3.20 0003  11.05.2005
 38 41  0  0  1  0  0  0  0  0999 V2000
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6567   -0.4181    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5450   -1.6131    1.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7819   -2.4413    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -2.2403    2.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7805   -2.9895    3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -3.2549    4.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5006   -3.6640    5.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3430   -3.8504    7.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -4.2206    6.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -0.0825    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6780   -1.6038   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 18  1  0  0  0  0
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  7 20  1  0  0  0  0
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 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$
ZINC02963817
  corina  01250617563D 1   1.00000     0.00000159344
CORINA 3.20 0003  11.05.2005
 35 34  0  0  0  0  0  0  0  0999 V2000
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    0.9120   -1.4391    3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  1  12  -1
M  END
$$$$
ZINC02928238
  corina  01250617563D 1   1.00000     0.00000157134
CORINA 3.20 0003  11.05.2005
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0162    1.3425    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9644    0.3777    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.0359    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.6170    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.5619    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.8668    4.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4585   -2.9881    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  CHG  2   3   1  17  -1
M  END
$$$$
ZINC03762171
  corina  01250617563D 1   1.00000     0.00000206086
CORINA 3.20 0003  11.05.2005
 55 59  0  0  1  0  0  0  0  0999 V2000
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 22 27  1  0  0  0  0
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 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  CHG  3  21   1  22   1  30  -1
M  END
$$$$
ZINC02998071
  corina  01250617563D 1   1.00000     0.00000161491
CORINA 3.20 0003  11.05.2005
 59 64  0  0  1  0  0  0  0  0999 V2000
   -0.0019    1.4267   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  CHG  3  10   1  12   1  15   1
M  END
$$$$
ZINC01850070
  corina  01250617563D 1   1.00000     0.00000105835
CORINA 3.20 0003  11.05.2005
 54 58  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  CHG  3  13   1  16  -1  29   1
M  END
$$$$
ZINC01742544
  corina  01250617563D 1   1.00000     0.00000100923
CORINA 3.20 0003  11.05.2005
 41 42  0  0  1  0  0  0  0  0999 V2000
   -6.7457   -0.3327    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308    0.9982    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8912    0.6108    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9397    0.3291   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8061    1.1302   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    1.6822   -1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826    2.0011   -2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6496    1.1723   -3.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7175    0.2175   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3521    2.0010   -4.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    1.7455   -5.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4685    2.3442   -3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5244    2.2813   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  CHG  2   7   1   9   1
M  END
$$$$
ZINC01634125
  corina  01250617563D 1   1.00000     0.00000100374
CORINA 3.20 0003  11.05.2005
 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0159    1.3181    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.6496   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    0.0271   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.3493   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9948    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    2.1205   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    2.8143   -1.6617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    3.4547    1.1889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    1.0152    0.4014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -2.1564   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -2.7431   -1.6695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -2.7470    1.1669 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -2.7819    0.4325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    2.0538    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    2.7223    1.6666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    3.4028   -1.1754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.9166   -0.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
$$$$
ZINC02273654
  corina  01250617563D 1   1.00000     0.00000123839
CORINA 3.20 0003  11.05.2005
 50 53  0  0  1  0  0  0  0  0999 V2000
   -0.6978    1.3323    1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.2834    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    0.4019   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.8066    0.9086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -1.7817   -0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.8547    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -4.1272   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1616   -5.7525   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3479   -3.2424    2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -1.7825    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    2.1044    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    1.7795    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7151    1.2504   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3506   -1.1276    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.7237    3.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  3  18   1  20   1  23   1
M  END
$$$$
ZINC02885309
  corina  01250617563D 1   1.00000     0.00000154457
CORINA 3.20 0003  11.05.2005
 57 59  0  0  1  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
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 18 48  1  0  0  0  0
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 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  2  12   1  15   1
M  END
$$$$
ZINC00140494
  corina  01250617563D 1   1.00000     0.00000 5577
CORINA 3.20 0003  11.05.2005
 27 27  0  0  1  0  0  0  0  0999 V2000
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