comp002
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    4.8039   53.8816   41.6821 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.2667   36.8709   40.2689 C   0  0  0  0  0  0  0  0  0  2  0  0
    6.0411   36.8131   41.9075 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7346   53.4321   43.0030 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.7838   35.6535   40.7488 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.5581   35.5957   42.3875 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.7819   51.2012   38.5064 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.6487   51.1628   42.2160 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8567   52.5683   38.3325 C   0  0  0  0  0  0  0  0  0  9  0  0
    7.2664   40.1444   39.8282 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1149   39.6963   39.9014 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7183   51.6152   40.8874 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.9986   40.6832   39.5384 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.7976   52.9957   40.6082 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.3954   37.4507   40.8482 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.7117   50.7229   39.8069 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.6569   52.0710   43.2708 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.4294   35.0159   41.8082 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.9357   48.4043   39.2184 C   0  0  0  0  0  0  0  0  0 19  0  0
    2.9658   46.1144   39.2442 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.4685   46.4714   39.3052 C   0  0  0  0  0  0  0  0  0 21  0  0
    3.1557   44.6729   39.6869 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.6597   45.0175   39.7623 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.1075   47.0127   39.7450 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.5273   44.1140   39.2613 C   0  0  0  0  0  0  0  0  0 25  0  0
    5.1256   50.3350   44.8272 C   0  0  0  0  0  0  0  0  0 26  0  0
    5.6808   42.0326   38.9620 C   0  0  0  0  0  0  0  0  0 27  0  0
    4.8656   53.4628   39.3472 N   0  0  0  0  0  0  0  0  0 28  0  0
    7.1986   38.9110   40.3364 N   0  0  0  0  0  0  0  0  0 29  0  0
    5.8775   38.6667   40.3688 N   0  0  0  0  0  0  0  0  0 30  0  0
    4.6346   49.3221   39.9921 N   0  0  0  0  0  0  0  0  0 31  0  0
    4.7151   42.7567   39.7724 N   0  3  0  0  0  0  0  0  0 32  0  0
    3.2512   48.6193   38.2233 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.5897   51.6296   44.5556 O   0  0  0  0  0  0  0  0  0 34  0  0
    3.9657   33.8469   42.2690 F   0  0  0  0  0  0  0  0  0 35  0  0
    4.8647   54.9530   41.4996 H   0  0  0  0  0  0  0  0  0 36  0  0
    3.7539   37.3565   39.4421 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.9213   37.2544   42.3690 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.7417   54.1531   43.8161 H   0  0  0  0  0  0  0  0  0 39  0  0
    2.9055   35.2014   40.2975 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.0599   35.0991   43.2128 H   0  0  0  0  0  0  0  0  0 41  0  0
    4.7785   50.5359   37.6497 H   0  0  0  0  0  0  0  0  0 42  0  0
    4.5869   50.1017   42.4482 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.9137   53.0003   37.3388 H   0  0  0  0  0  0  0  0  0 44  0  0
    8.2383   40.5970   39.6912 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.0344   39.6461   39.8657 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.9121   46.1480   38.1567 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.0196   46.4948   39.6277 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.2553   47.0969   39.7290 H   0  0  0  0  0  0  0  0  0 49  0  0
    5.5638   46.5239   38.2198 H   0  0  0  0  0  0  0  0  0 50  0  0
    3.0432   44.6076   40.7686 H   0  0  0  0  0  0  0  0  0 51  0  0
    2.3701   44.0596   39.2446 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.6096   44.6430   39.3791 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.7212   44.9811   40.8504 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.0786   47.0813   40.8177 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.5734   44.0610   38.1770 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.3988   49.5714   44.5393 H   0  0  0  0  0  0  0  0  0 57  0  0
    5.3558   50.2511   45.8922 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.0413   50.2005   44.2467 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.5866   42.6445   38.8895 H   0  0  0  0  0  0  0  0  0 60  0  0
    5.2684   41.9412   37.9516 H   0  0  0  0  0  0  0  0  0 61  0  0
    5.1565   48.9581   40.7868 H   0  0  0  0  0  0  0  0  0 62  0  0
    5.0701   42.8069   40.7806 H   0  0  0  0  0  0  0  0  0 63  0  0
    3.7786   42.2396   39.7488 H   0  0  0  0  0  0  0  0  0 64  0  0
  1  4  2  0
  1 14  1  0
  2  5  1  0
  2 15  2  0
  3  6  2  0
  3 15  1  0
  4 17  1  0
  5 18  2  0
  6 18  1  0
  7  9  1  0
  7 16  2  0
  8 12  1  0
  8 17  2  0
  9 28  2  0
 10 13  1  0
 10 29  2  0
 11 13  2  0
 11 30  1  0
 12 14  2  0
 12 16  1  0
 13 27  1  0
 14 28  1  0
 15 30  1  0
 16 31  1  0
 17 34  1  0
 18 35  1  0
 19 24  1  0
 19 31  1  0
 19 33  2  0
 20 22  1  0
 20 24  1  0
 23 21  1  0
 21 24  1  0
 22 25  1  0
 23 25  1  0
 25 32  1  0
 26 34  1  0
 27 32  1  0
 29 30  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 20 47  1  0
 20 48  1  0
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 21 50  1  0
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 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp002

> <MolNumber>
2

> <ConfNumber>
1

> <IC50>
12.22

$$$$
comp002
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    5.5165   54.4189   40.6337 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.6801   37.1251   41.7340 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.6521   37.4435   40.4601 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.2844   54.1268   41.9800 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2578   35.8432   42.0859 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.2298   36.1615   40.8121 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.8938   51.3834   37.8206 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.3006   51.7796   41.4636 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.9874   52.7216   37.4961 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.4912   40.9589   39.4319 C   0  0  0  0  0  0  0  0  0 10  0  0
    6.1245   40.0021   41.3077 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5341   52.0736   40.1095 C   0  0  0  0  0  0  0  0  0 12  0  0
    6.2704   41.1619   40.5867 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.6453   53.4128   39.6802 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.8773   37.9253   40.9211 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.6634   51.0603   39.1501 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.1762   52.8056   42.3959 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.0326   35.3613   41.6250 C   0  0  0  0  0  0  0  0  0 18  0  0
    6.3101   48.6365   38.9736 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.3941   46.1631   38.7283 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.4754   47.2509   41.0097 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.0769   44.8237   39.3729 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.1448   45.8994   41.6604 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.9044   47.3348   39.5935 C   0  0  0  0  0  0  0  0  0 24  0  0
    6.6357   44.7254   40.8056 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.3397   51.2614   43.9995 C   0  0  0  0  0  0  0  0  0 26  0  0
    7.0797   42.3730   40.9509 C   0  0  0  0  0  0  0  0  0 27  0  0
    5.8687   53.7293   38.3907 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.8948   39.7639   39.4159 N   0  0  0  0  0  0  0  0  0 29  0  0
    5.2993   39.2056   40.5695 N   0  0  0  0  0  0  0  0  0 30  0  0
    5.5661   49.6900   39.4895 N   0  0  0  0  0  0  0  0  0 31  0  0
    6.2438   43.4620   41.4293 N   0  3  0  0  0  0  0  0  0 32  0  0
    7.1979   48.6799   38.1281 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.9505   52.5174   43.7059 O   0  0  0  0  0  0  0  0  0 34  0  0
    3.6272   34.1303   41.9630 F   0  0  0  0  0  0  0  0  0 35  0  0
    5.5978   55.4622   40.3341 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.6371   37.4881   42.1009 H   0  0  0  0  0  0  0  0  0 37  0  0
    3.0168   38.0563   39.8250 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.1892   54.9384   42.6964 H   0  0  0  0  0  0  0  0  0 39  0  0
    5.8823   35.2202   42.7195 H   0  0  0  0  0  0  0  0  0 40  0  0
    2.2764   35.7855   40.4528 H   0  0  0  0  0  0  0  0  0 41  0  0
    5.9981   50.6220   37.0551 H   0  0  0  0  0  0  0  0  0 42  0  0
    5.2122   50.7523   41.8108 H   0  0  0  0  0  0  0  0  0 43  0  0
    6.1668   53.0345   36.4727 H   0  0  0  0  0  0  0  0  0 44  0  0
    5.3317   41.6301   38.6000 H   0  0  0  0  0  0  0  0  0 45  0  0
    6.5308   39.6885   42.2605 H   0  0  0  0  0  0  0  0  0 46  0  0
    7.4697   46.2365   38.5723 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.9196   46.2212   37.7494 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.0591   48.0604   41.6110 H   0  0  0  0  0  0  0  0  0 49  0  0
    7.5575   47.3869   40.9901 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.9982   44.6706   39.3796 H   0  0  0  0  0  0  0  0  0 51  0  0
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    6.6189   45.8480   42.6412 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.0693   45.8257   41.8247 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.8301   47.3348   39.6395 H   0  0  0  0  0  0  0  0  0 55  0  0
    7.7216   44.7462   40.7704 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.0868   50.4670   43.9301 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.5280   51.0756   43.2916 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.9359   51.2910   45.0142 H   0  0  0  0  0  0  0  0  0 59  0  0
    7.8026   42.1318   41.7378 H   0  0  0  0  0  0  0  0  0 60  0  0
    7.6472   42.7401   40.0893 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.8673   49.4641   40.1943 H   0  0  0  0  0  0  0  0  0 62  0  0
    6.3502   43.5463   42.4907 H   0  0  0  0  0  0  0  0  0 63  0  0
    5.2225   43.2531   41.1882 H   0  0  0  0  0  0  0  0  0 64  0  0
  1  4  2  0
  1 14  1  0
  2  5  1  0
  2 15  2  0
  3  6  2  0
  3 15  1  0
  4 17  1  0
  5 18  2  0
  6 18  1  0
  7  9  1  0
  7 16  2  0
  8 12  1  0
  8 17  2  0
  9 28  2  0
 10 13  1  0
 10 29  2  0
 11 13  2  0
 11 30  1  0
 12 14  2  0
 12 16  1  0
 13 27  1  0
 14 28  1  0
 15 30  1  0
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 17 34  1  0
 18 35  1  0
 19 24  1  0
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 19 33  2  0
 20 22  1  0
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 23 21  1  0
 21 24  1  0
 22 25  1  0
 23 25  1  0
 25 32  1  0
 26 34  1  0
 27 32  1  0
 29 30  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
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 31 62  1  0
 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp002

> <MolNumber>
2

> <ConfNumber>
2

> <IC50>
12.22

$$$$
comp003
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    4.5336   35.0725   39.5430 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.5503   35.9076   39.0130 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5438   35.6053   40.3439 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5259   54.9777   40.6025 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.5770   37.2757   39.2837 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.5705   36.9733   40.6147 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.3085   54.7505   41.9638 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.5516   51.8325   37.8864 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1027   52.3958   41.5281 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.7531   53.1460   37.5138 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.9914   40.9563   41.3981 C   0  0  0  0  0  0  0  0  0 11  0  0
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    5.3214   52.6246   40.1590 C   0  0  0  0  0  0  0  0  0 13  0  0
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    4.4079   49.2535   38.9400 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.3341   47.0189   39.1374 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.8096   47.3180   39.5585 C   0  0  0  0  0  0  0  0  0 21  0  0
    3.3794   45.6567   39.8100 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.8532   45.9458   40.2471 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.1026   52.0916   44.1009 C   0  0  0  0  0  0  0  0  0 26  0  0
    4.0228   42.7274   39.7384 C   0  0  0  0  0  0  0  0  0 27  0  0
    5.7499   54.1884   38.3761 N   0  0  0  0  0  0  0  0  0 28  0  0
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    3.8158   49.3575   37.8706 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.8850   53.2331   43.7521 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.5123   34.0070   39.3341 H   0  0  0  0  0  0  0  0  0 35  0  0
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M  CHG  1  32   1
M  END
> <Name>
comp003

> <MolNumber>
3

> <ConfNumber>
1

> <IC50>
11.7

$$$$
comp003
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  32   1
M  END
> <Name>
comp003

> <MolNumber>
3

> <ConfNumber>
2

> <IC50>
11.7

$$$$
comp006
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp006

> <MolNumber>
6

> <ConfNumber>
1

> <IC50>
40.6

$$$$
comp006
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
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    6.7280   43.2015   40.4710 C   0  0  0  0  0  0  0  0  0 15  0  0
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  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 12  1  0
  7 14  1  0
  8  9  1  0
  8 11  2  0
  9 24  2  0
 10 22  1  0
 11 13  1  0
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 15 17  1  0
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 18 16  1  0
 16 19  1  0
 17 26  1  0
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 20 28  1  0
 21 23  1  0
 22 27  1  0
 23 26  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
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  7 35  1  0
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 27 56  1  0
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M  CHG  1  27   1
M  END
> <Name>
comp006

> <MolNumber>
6

> <ConfNumber>
2

> <IC50>
40.6

$$$$
comp007
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  32   1
M  END
> <Name>
comp007

> <MolNumber>
7

> <ConfNumber>
1

> <IC50>
7.83

$$$$
comp007
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  32   1
M  END
> <Name>
comp007

> <MolNumber>
7

> <ConfNumber>
2

> <IC50>
7.83

$$$$
comp008
  SciTegic12282321193D

 61 64  0  0  0  0            999 V2000
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 24 27  1  0
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M  CHG  1  28   1
M  END
> <Name>
comp008

> <MolNumber>
8

> <ConfNumber>
1

> <IC50>
56.56

$$$$
comp008
  SciTegic12282321193D

 61 64  0  0  0  0            999 V2000
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 28 59  1  0
 29 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp008

> <MolNumber>
8

> <ConfNumber>
2

> <IC50>
56.56

$$$$
comp009
  SciTegic12282321193D

 61 64  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp009

> <MolNumber>
9

> <ConfNumber>
1

> <IC50>
100

$$$$
comp009
  SciTegic12282321193D

 61 64  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp009

> <MolNumber>
9

> <ConfNumber>
2

> <IC50>
100

$$$$
comp010
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
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  3  6  2  0
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  6 14  1  0
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M  CHG  1  27   1
M  END
> <Name>
comp010

> <MolNumber>
10

> <ConfNumber>
1

> <IC50>
0.28

$$$$
comp010
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
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    3.5174   39.6431   38.2097 C   0  0  0  0  0  0  0  0  0  2  0  0
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  1  9  2  0
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  2  9  1  0
  3  6  2  0
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 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp010

> <MolNumber>
10

> <ConfNumber>
2

> <IC50>
0.28

$$$$
comp011
  SciTegic12282321193D

 65 68  0  0  0  0            999 V2000
    5.6926   39.9902   43.4807 C   0  0  0  0  0  0  0  0  0  1  0  0
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    4.0944   38.7644   41.5504 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.9549   40.7689   42.5890 C   0  0  0  0  0  0  0  0  0  9  0  0
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    5.3364   52.9355   40.2484 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
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 29 64  1  0
 29 65  1  0
M  CHG  1  29   1
M  END
> <Name>
comp011

> <MolNumber>
11

> <ConfNumber>
1

> <IC50>
11.89

$$$$
comp011
  SciTegic12282321193D

 65 68  0  0  0  0            999 V2000
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 29 64  1  0
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M  CHG  1  29   1
M  END
> <Name>
comp011

> <MolNumber>
11

> <ConfNumber>
2

> <IC50>
11.89

$$$$
comp012
  SciTegic12282321193D

 60 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp012

> <MolNumber>
12

> <ConfNumber>
1

> <IC50>
7.24

$$$$
comp012
  SciTegic12282321193D

 60 63  0  0  0  0            999 V2000
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 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 28 59  1  0
 28 60  1  0
M  CHG  1  28   1
M  END
> <Name>
comp012

> <MolNumber>
12

> <ConfNumber>
2

> <IC50>
7.24

$$$$
comp013
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
    4.0631   39.2775   40.6776 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.2587   39.6036   42.7516 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1952   53.3613   40.8970 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.7403   37.9779   41.0679 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9358   38.3039   43.1420 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0050   53.0666   42.2411 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.3925   50.5161   38.0062 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8520   51.7761   37.6910 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8224   40.0903   41.5194 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2023   50.2213   39.3502 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.9313   52.4194   39.9101 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.4660   51.1633   40.3373 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.1766   37.4911   42.3002 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.5455   51.8067   42.5563 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.5932   44.3694   40.9072 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.0964   44.6017   40.9047 C   0  0  0  0  0  0  0  0  0 16  0  0
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    3.2882   45.8861   40.0092 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.2418   43.6300   40.6217 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.7528   50.2084   44.1288 C   0  0  0  0  0  0  0  0  0 20  0  0
    3.6975   48.8473   39.7168 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.1686   41.4899   41.1003 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.6987   47.7400   39.3966 C   0  0  0  0  0  0  0  0  0 23  0  0
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    3.7781   35.8879   42.7815 Cl  0  0  0  0  0  0  0  0  0 29  0  0
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    5.0213   52.0692   36.6604 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.4294   43.6935   40.7003 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.6425   44.6168   41.9712 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0599   44.8615   41.9666 H   0  0  0  0  0  0  0  0  0 40  0  0
    2.1466   44.1106   40.6676 H   0  0  0  0  0  0  0  0  0 41  0  0
    6.6616   46.0856   40.3228 H   0  0  0  0  0  0  0  0  0 42  0  0
    5.7165   45.3021   39.0554 H   0  0  0  0  0  0  0  0  0 43  0  0
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    4.4244   49.4156   43.7902 H   0  0  0  0  0  0  0  0  0 47  0  0
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    3.4332   48.8210   40.7816 H   0  0  0  0  0  0  0  0  0 51  0  0
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    5.3609   41.5415   40.0235 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.5431   47.3809   38.3743 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.7318   48.0929   39.4809 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.1440   42.6814   42.4457 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.1591   41.9735   41.1876 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8 24  2  0
  9 22  1  0
 10 12  1  0
 10 21  1  0
 11 12  2  0
 11 24  1  0
 12 25  1  0
 13 29  1  0
 14 25  2  0
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 15 17  1  0
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 18 16  1  0
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 20 28  1  0
 21 23  1  0
 22 27  1  0
 23 26  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 15 38  1  0
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 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp013

> <MolNumber>
13

> <ConfNumber>
1

> <IC50>
1.71

$$$$
comp014
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
    5.3331   39.3714   42.2294 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.2970   39.4845   40.9338 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9347   53.4093   41.6493 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.4013   37.9969   42.0022 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.3652   38.1099   40.7065 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0817   53.0076   42.9709 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4646   50.6952   38.5755 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1407   52.0142   38.3448 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.2808   40.1152   41.6953 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.6115   50.2933   39.8970 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1084   52.5129   40.6019 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.4378   51.1897   40.9446 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.4174   37.3662   41.2408 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.4056   51.6886   43.2017 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.9067   44.2868   40.2106 C   0  0  0  0  0  0  0  0  0 15  0  0
    6.2573   44.5142   41.0536 C   0  0  0  0  0  0  0  0  0 16  0  0
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    4.9486   43.7494   41.2498 C   0  0  0  0  0  0  0  0  0 19  0  0
    5.3203   49.8708   44.7328 C   0  0  0  0  0  0  0  0  0 20  0  0
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    4.2074   41.5947   41.9399 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.7422   47.9855   40.4658 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.9615   52.9226   39.3266 N   0  0  0  0  0  0  0  0  0 24  0  0
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    4.5103   35.5038   40.9338 Br  0  0  0  0  0  0  0  0  0 29  0  0
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    6.2274   37.4318   42.4265 H   0  0  0  0  0  0  0  0  0 33  0  0
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    2.9563   43.7588   40.3407 H   0  0  0  0  0  0  0  0  0 38  0  0
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    6.6930   44.2952   40.0745 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.9817   44.1779   41.8031 H   0  0  0  0  0  0  0  0  0 41  0  0
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    6.0430   49.2715   44.1737 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.3033   49.6169   44.4235 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.4346   49.6721   45.8011 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.6477   48.8184   41.0295 H   0  0  0  0  0  0  0  0  0 50  0  0
    6.5246   48.4391   39.3230 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.2053   41.9744   41.7126 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.4142   41.8303   42.9892 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.4518   48.0946   41.5155 H   0  0  0  0  0  0  0  0  0 54  0  0
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  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8 24  2  0
  9 22  1  0
 10 12  1  0
 10 21  1  0
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 13 29  1  0
 14 25  2  0
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 15 17  1  0
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 18 16  1  0
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 21 23  1  0
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  1 30  1  0
  2 31  1  0
  3 32  1  0
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  6 35  1  0
  7 36  1  0
  8 37  1  0
 15 38  1  0
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 21 51  1  0
 22 52  1  0
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 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp014

> <MolNumber>
14

> <ConfNumber>
1

> <IC50>
0.57

$$$$
comp014
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
    5.0198   39.5278   41.0733 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.1448   39.4886   38.8216 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.0601   53.3694   41.3395 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.6679   38.1876   41.2333 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.7930   38.1483   38.9816 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7886   52.8848   42.6127 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.3924   50.9958   38.0204 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8847   52.2786   37.9207 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7581   40.1784   39.8675 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.1208   50.5111   39.2935 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8427   52.5879   40.2113 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.2964   51.6020   42.7125 C   0  0  0  0  0  0  0  0  0 14  0  0
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    3.0573   44.7113   40.0495 C   0  0  0  0  0  0  0  0  0 16  0  0
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    3.1831   46.1013   39.3143 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.2038   43.8090   39.5939 C   0  0  0  0  0  0  0  0  0 19  0  0
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    4.8779   37.6958   42.1799 H   0  0  0  0  0  0  0  0  0 33  0  0
    3.3161   37.6252   38.1571 H   0  0  0  0  0  0  0  0  0 34  0  0
    4.9611   53.4998   43.4885 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.2265   50.3948   37.1334 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.1171   52.7162   36.9557 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.3911   43.9125   39.5780 H   0  0  0  0  0  0  0  0  0 38  0  0
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    3.0684   44.8360   41.1362 H   0  0  0  0  0  0  0  0  0 40  0  0
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    4.1141   43.6575   38.4990 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.1079   50.4051   43.5597 H   0  0  0  0  0  0  0  0  0 47  0  0
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  1  4  1  0
  1  9  2  0
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  3  6  2  0
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  4 13  2  0
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 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp014

> <MolNumber>
14

> <ConfNumber>
2

> <IC50>
0.57

$$$$
comp016
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    3.8694   39.2325   37.9207 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  6  2  0
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  1 35  1  0
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 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp016

> <MolNumber>
16

> <ConfNumber>
1

> <IC50>
13.27

$$$$
comp016
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  32   1
M  END
> <Name>
comp016

> <MolNumber>
16

> <ConfNumber>
2

> <IC50>
13.27

$$$$
comp017
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    5.0851   37.4124   40.7785 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.5612   51.9411   43.2039 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.1549   44.9816   41.0348 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.6386   44.5858   38.6295 C   0  0  0  0  0  0  0  0  0 19  0  0
    5.4281   46.4757   40.8189 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.8983   46.0959   38.4660 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.0201   44.1639   40.0456 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.1014   50.0141   44.3918 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.4804   49.2571   40.0463 C   0  0  0  0  0  0  0  0  0 24  0  0
    6.2318   42.1914   41.5073 C   0  0  0  0  0  0  0  0  0 25  0  0
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    5.2561   53.4162   39.3843 N   0  0  0  0  0  0  0  0  0 27  0  0
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    4.5554   51.1648   42.1943 N   0  0  0  0  0  0  0  0  0 29  0  0
    5.5896   38.6038   41.3271 N   0  0  0  0  0  0  0  0  0 30  0  0
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    4.3230   51.4267   44.4757 O   0  0  0  0  0  0  0  0  0 33  0  0
    3.7600   34.0801   39.3502 H   0  0  0  0  0  0  0  0  0 34  0  0
    3.2163   36.1432   38.2711 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.1992   34.0810   41.4204 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.2282   54.8827   41.6676 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.0788   38.3196   39.1945 H   0  0  0  0  0  0  0  0  0 38  0  0
    6.0179   36.1431   42.3063 H   0  0  0  0  0  0  0  0  0 39  0  0
    4.8207   54.0181   43.8719 H   0  0  0  0  0  0  0  0  0 40  0  0
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    4.8244   47.0437   41.5350 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.4937   46.6769   40.9979 H   0  0  0  0  0  0  0  0  0 50  0  0
    6.9620   46.3045   38.6455 H   0  0  0  0  0  0  0  0  0 51  0  0
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    7.0819   44.3871   40.2154 H   0  0  0  0  0  0  0  0  0 53  0  0
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    4.9907   49.5280   43.9631 H   0  0  0  0  0  0  0  0  0 55  0  0
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    4.6089   49.0661   41.1189 H   0  0  0  0  0  0  0  0  0 58  0  0
    5.6383   42.6492   42.3071 H   0  0  0  0  0  0  0  0  0 59  0  0
    7.2805   42.4499   41.7071 H   0  0  0  0  0  0  0  0  0 60  0  0
    5.1653   48.5273   38.1199 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.4321   48.5064   39.3856 H   0  0  0  0  0  0  0  0  0 62  0  0
    4.8124   42.4782   40.0168 H   0  0  0  0  0  0  0  0  0 63  0  0
    6.3759   42.2238   39.4589 H   0  0  0  0  0  0  0  0  0 64  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4 14  1  0
  5 16  2  0
  6 16  1  0
  7 17  1  0
  8  9  1  0
  8 12  2  0
  9 27  2  0
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 11 13  2  0
 11 30  1  0
 12 15  1  0
 12 24  1  0
 13 25  1  0
 14 15  2  0
 14 27  1  0
 15 29  1  0
 16 30  1  0
 17 29  2  0
 17 33  1  0
 18 20  1  0
 18 22  1  0
 21 19  1  0
 19 22  1  0
 20 31  1  0
 21 31  1  0
 22 32  1  0
 23 33  1  0
 24 26  1  0
 25 32  1  0
 26 31  1  0
 28 30  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 18 45  1  0
 18 46  1  0
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 22 53  1  0
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 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp017

> <MolNumber>
17

> <ConfNumber>
1

> <IC50>
3

$$$$
comp020
  SciTegic12282321193D

 63 66  0  0  0  0            999 V2000
    4.8941   53.4147   40.9565 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7305   53.2170   42.3217 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.6192   51.5641   37.8892 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.1841   39.3885   42.6416 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.3912   38.6991   40.7100 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.0707   50.1113   39.6728 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9144   39.8098   41.3257 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6774   52.3843   40.0498 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2874   51.1418   40.5797 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.3458   51.9621   42.7403 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.4528   44.2557   41.3292 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.0871   44.2305   40.4983 C   0  0  0  0  0  0  0  0  0 13  0  0
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    3.3912   45.6144   39.8050 C   0  0  0  0  0  0  0  0  0 15  0  0
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    3.9145   36.3633   41.4820 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.3971   46.4034   40.5296 N   0  0  0  0  0  0  0  0  0 28  0  0
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    6.3918   43.6942   41.3739 H   0  0  0  0  0  0  0  0  0 37  0  0
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    2.8298   34.8426   42.5899 H   0  0  0  0  0  0  0  0  0 47  0  0
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    4.6418   47.4298   38.7552 H   0  0  0  0  0  0  0  0  0 59  0  0
    5.6858   47.9673   40.0839 H   0  0  0  0  0  0  0  0  0 60  0  0
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    3.1754   41.7815   40.8971 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  2  0
  1  9  1  0
  2 11  1  0
  3  4  1  0
  3  7  2  0
  4 24  2  0
  5  8  1  0
  5 25  2  0
  6  8  2  0
  6 27  1  0
  7 10  1  0
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  8 21  1  0
  9 10  2  0
  9 24  1  0
 10 26  1  0
 11 26  2  0
 11 30  1  0
 12 14  1  0
 12 16  1  0
 15 13  1  0
 13 16  1  0
 14 28  1  0
 15 28  1  0
 16 29  1  0
 17 23  1  0
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 20 22  1  0
 21 29  1  0
 22 28  1  0
 23 27  1  0
 25 27  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
 12 37  1  0
 12 38  1  0
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 13 40  1  0
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 23 61  1  0
 29 62  1  0
 29 63  1  0
M  CHG  1  29   1
M  END
> <Name>
comp020

> <MolNumber>
20

> <ConfNumber>
1

> <IC50>
2.95

$$$$
comp020
  SciTegic12282321193D

 63 66  0  0  0  0            999 V2000
    5.0195   53.6201   41.1772 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9842   53.2532   42.5165 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.9350   50.8222   38.2739 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.6561   52.1361   37.9676 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.1044   39.1624   39.6059 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.6331   39.7322   41.6628 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.8997   50.4552   39.6131 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.3926   40.2720   40.4229 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3249   52.6952   40.1862 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5942   51.3801   40.6043 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2631   51.9394   42.8228 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.6540   44.5314   39.8846 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.4154   45.9586   39.5754 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.2089   46.3282   41.6460 C   0  0  0  0  0  0  0  0  0 15  0  0
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    4.4783   46.0013   39.0063 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.2433   46.3819   41.1275 H   0  0  0  0  0  0  0  0  0 43  0  0
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 29 62  1  0
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M  CHG  1  29   1
M  END
> <Name>
comp020

> <MolNumber>
20

> <ConfNumber>
2

> <IC50>
2.95

$$$$
comp021
  SciTegic12282321193D

 65 68  0  0  0  0            999 V2000
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  1  3  1  0
  1  8  2  0
  2  4  2  0
  2 10  1  0
  3 12  2  0
  4 14  1  0
  5  7  1  0
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  8 23  1  0
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 25 33  1  0
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  1 35  1  0
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 29 64  1  0
 29 65  1  0
M  CHG  1  29   1
M  END
> <Name>
comp021

> <MolNumber>
21

> <ConfNumber>
1

> <IC50>
3.9

$$$$
comp021
  SciTegic12282321193D

 65 68  0  0  0  0            999 V2000
    6.1120   40.3743   42.5870 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0055   53.9681   41.1306 C   0  0  0  0  0  0  0  0  0  2  0  0
    6.0201   39.0936   43.1319 C   0  0  0  0  0  0  0  0  0  3  0  0
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    5.5173   51.0609   38.2354 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.6263   50.7351   39.5813 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  3  1  0
  1  8  2  0
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  2 10  1  0
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  5  9  2  0
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 18 16  1  0
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 17 28  1  0
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 22 24  1  0
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 24 28  1  0
 25 31  1  0
 25 33  1  0
 25 34  1  0
  1 35  1  0
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 25 63  1  0
 29 64  1  0
 29 65  1  0
M  CHG  1  29   1
M  END
> <Name>
comp021

> <MolNumber>
21

> <ConfNumber>
2

> <IC50>
3.9

$$$$
comp022
  SciTegic12282321193D

 62 65  0  0  0  0            999 V2000
    4.1787   39.8211   40.1506 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6164   54.1093   41.4434 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.1272   51.3298   38.4252 C   0  0  0  0  0  0  0  0  0  5  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp022

> <MolNumber>
22

> <ConfNumber>
1

> <IC50>
4.41

$$$$
comp022
  SciTegic12282321193D

 62 65  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp022

> <MolNumber>
22

> <ConfNumber>
2

> <IC50>
4.41

$$$$
comp022
  SciTegic12282321193D

 62 65  0  0  0  0            999 V2000
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    4.6414   48.6161   38.8564 H   0  0  0  0  0  0  0  0  0 53  0  0
    3.6125   49.0076   40.2199 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.3602   42.1771   40.4348 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.1507   42.0873   42.0093 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.5752   48.4844   40.6874 H   0  0  0  0  0  0  0  0  0 57  0  0
    5.2311   48.2358   41.8170 H   0  0  0  0  0  0  0  0  0 58  0  0
    2.6978   35.7265   40.4739 H   0  0  0  0  0  0  0  0  0 59  0  0
    5.3414   42.5348   39.3511 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.0100   38.3025   37.8723 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.2977   42.0127   40.7175 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  8  2  0
  2  4  2  0
  2 10  1  0
  3 12  2  0
  4 14  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  6 13  2  0
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  8 22  1  0
  9 11  1  0
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 15 17  1  0
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 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 29 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp022

> <MolNumber>
22

> <ConfNumber>
3

> <IC50>
4.41

$$$$
comp023
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
    5.4291   38.7355   43.0119 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.1271   38.5250   40.6242 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.4018   52.8456   41.3101 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.6134   37.3563   43.1103 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3114   37.1458   40.7225 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2700   52.6761   42.6824 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4100   49.5628   38.7963 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.5353   50.8510   38.3247 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1858   39.3198   41.7690 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.2783   49.3931   40.1687 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.4070   51.7556   40.4482 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.2731   50.4830   41.0308 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.5545   36.5616   41.9655 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.1448   51.3879   43.1542 C   0  0  0  0  0  0  0  0  0 14  0  0
    7.4667   43.5580   40.8558 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.1045   43.6808   41.6881 C   0  0  0  0  0  0  0  0  0 16  0  0
    7.2816   44.8615   40.1806 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.9716   45.0388   40.8965 C   0  0  0  0  0  0  0  0  0 18  0  0
    6.1081   42.7852   40.9622 C   0  0  0  0  0  0  0  0  0 19  0  0
    4.9798   49.8239   44.9382 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.1379   47.9900   40.7059 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.9882   40.8043   41.6624 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.0739   46.9949   40.0244 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.5360   51.9415   39.1198 N   0  0  0  0  0  0  0  0  0 24  0  0
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    5.7342   35.2375   42.0593 F   0  0  0  0  0  0  0  0  0 29  0  0
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    7.8591   43.7228   41.8631 H   0  0  0  0  0  0  0  0  0 39  0  0
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    4.1371   43.1690   41.7311 H   0  0  0  0  0  0  0  0  0 41  0  0
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    4.4027   41.1844   42.5061 H   0  0  0  0  0  0  0  0  0 53  0  0
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    7.0682   47.4230   39.8601 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.9830   40.9296   41.1288 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.5749   41.6963   42.6453 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
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  7  8  1  0
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  1 30  1  0
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 21 51  1  0
 22 52  1  0
 22 53  1  0
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 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp023

> <MolNumber>
23

> <ConfNumber>
1

> <IC50>
16.95

$$$$
comp023
  SciTegic12282321193D

 57 60  0  0  0  0            999 V2000
    4.1140   39.9776   39.9464 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.4103   40.4675   41.9254 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2903   54.2225   40.7101 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.4840   38.6356   40.0362 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.7802   39.1256   42.0153 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1633   53.8676   42.0470 C   0  0  0  0  0  0  0  0  0  6  0  0
    6.0688   51.3366   37.8532 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.9258   52.6689   37.5333 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.5772   40.8935   40.8909 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.9419   50.9816   39.1901 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.5518   53.2680   39.7345 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.6803   51.9360   40.1658 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3171   38.2097   41.0706 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.3064   52.5354   42.3670 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.3392   45.0266   38.2622 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.7177   45.1350   40.3540 C   0  0  0  0  0  0  0  0  0 16  0  0
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    4.5452   44.4141   39.6893 C   0  0  0  0  0  0  0  0  0 19  0  0
    5.2128   50.7442   43.9287 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.0932   49.5269   39.5616 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.1787   42.3378   40.7952 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.8905   48.6798   39.1534 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.6715   53.6330   38.4429 N   0  0  0  0  0  0  0  0  0 24  0  0
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    5.6703   36.9206   41.1587 F   0  0  0  0  0  0  0  0  0 29  0  0
    3.4652   40.3001   39.1363 H   0  0  0  0  0  0  0  0  0 30  0  0
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  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
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 13 29  1  0
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 18 16  1  0
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 21 23  1  0
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 23 26  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
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  6 35  1  0
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 15 38  1  0
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 21 51  1  0
 22 52  1  0
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 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp023

> <MolNumber>
23

> <ConfNumber>
2

> <IC50>
16.95

$$$$
comp024
  SciTegic12282321193D

 59 62  0  0  0  0            999 V2000
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    5.4306   53.8521   41.6180 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.6238   51.0375   38.5953 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.8845   52.3723   38.3756 C   0  0  0  0  0  0  0  0  0  6  0  0
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    4.9911   40.6827   41.8348 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2873   50.6548   39.8875 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5010   52.9219   40.5881 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2168   51.5850   40.9175 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.3019   38.0194   42.3400 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.8335   52.1347   43.1301 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.7283   44.9034   40.6608 C   0  0  0  0  0  0  0  0  0 14  0  0
    7.1497   44.6595   40.0567 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.9396   46.3538   40.8637 C   0  0  0  0  0  0  0  0  0 16  0  0
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    6.0423   44.1009   40.9499 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.2150   50.3312   44.5515 C   0  0  0  0  0  0  0  0  0 19  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp024

> <MolNumber>
24

> <ConfNumber>
1

> <IC50>
6.91

$$$$
comp024
  SciTegic12282321193D

 59 62  0  0  0  0            999 V2000
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M  END
> <Name>
comp024

> <MolNumber>
24

> <ConfNumber>
2

> <IC50>
6.91

$$$$
comp025
  SciTegic12282321193D

 61 64  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp025

> <MolNumber>
25

> <ConfNumber>
1

> <IC50>
16.7

$$$$
comp025
  DSViewer          3D                             0

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M  CHG  1  29   1
M  END
> <MolNumber>
25

> <ConfNumber>
2

> <IC50>
16.7

$$$$
comp027
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp027

> <MolNumber>
27

> <ConfNumber>
1

> <IC50>
8

$$$$
comp027
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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  1  2  2  0
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  3  9  1  0
  3 10  2  0
  4  8  1  0
  4 24  2  0
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  7 25  1  0
  8 33  1  0
  9 11  2  0
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 26 27  2  0
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 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp027

> <MolNumber>
27

> <ConfNumber>
2

> <IC50>
8

$$$$
comp027
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    4.5030   49.9607   39.5964 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.8568   50.9405   40.5160 C   0  0  0  0  0  0  0  0  0  7  0  0
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  1  2  2  0
  1  6  1  0
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  3  9  1  0
  3 10  2  0
  4  8  1  0
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  8 33  1  0
  9 11  2  0
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 17 15  1  0
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 18 16  1  0
 16 30  1  0
 17 34  1  0
 18 28  1  0
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 20 32  1  0
 21 23  1  0
 22 28  1  0
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 26 27  2  0
  1 35  1  0
  2 36  1  0
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 13 39  1  0
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 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp027

> <MolNumber>
27

> <ConfNumber>
3

> <IC50>
8

$$$$
comp028
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.4125   53.7212   41.7106 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.9491   39.4092   43.2745 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.6534   40.7660   43.2342 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5193   53.1341   42.9650 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2837   52.7466   38.2548 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.2944   38.5369   42.4095 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.3741   51.3730   38.3076 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6949   41.1921   42.3312 C   0  0  0  0  0  0  0  0  0 11  0  0
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    3.9470   36.8346   40.6343 C   0  0  0  0  0  0  0  0  0 14  0  0
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  1  4  2  0
  1  7  1  0
  2  3  2  0
  2  9  1  0
  3 11  1  0
  4 13  1  0
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  5 25  2  0
  6  8  1  0
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  9 12  2  0
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 10 35  1  0
 11 23  1  0
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 13 34  1  0
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 17 16  1  0
 16 19  1  0
 17 20  1  0
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 20 24  1  0
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 21 34  1  0
 22 24  1  0
 23 29  1  0
 24 33  1  0
  1 36  1  0
  2 37  1  0
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  4 39  1  0
  5 40  1  0
 15 41  1  0
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 17 45  1  0
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 22 54  1  0
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 23 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp028

> <MolNumber>
28

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp028
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.7371   54.0770   40.9222 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.9278   38.7045   39.9937 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9215   40.0578   39.6798 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.6999   53.7299   42.2667 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3535   52.5282   37.7030 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0616   50.8629   39.3564 C   0  0  0  0  0  0  0  0  0  6  0  0
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    5.2734   51.8110   40.3500 C   0  0  0  0  0  0  0  0  0  8  0  0
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M  CHG  1  29   1
M  END
> <Name>
comp028

> <MolNumber>
28

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp029
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp029

> <MolNumber>
29

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp029
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp029

> <MolNumber>
29

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp029
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp029

> <MolNumber>
29

> <ConfNumber>
3

> <IC50>
0.125

$$$$
comp029
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp029

> <MolNumber>
29

> <ConfNumber>
4

> <IC50>
0.125

$$$$
comp030
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    5.2040   51.8431   43.2979 C   0  0  0  0  0  0  0  0  0 10  0  0
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    4.9861   54.8512   41.8210 H   0  0  0  0  0  0  0  0  0 36  0  0
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  1  4  2  0
  1  5  1  0
  2  3  2  0
  2  6  1  0
  3  7  1  0
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  5  8  2  0
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  6  9  2  0
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  7 22  1  0
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 23 28  1  0
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  1 36  1  0
  2 37  1  0
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  4 39  1  0
 11 40  1  0
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 27 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
M  CHG  1  30   1
M  END
> <Name>
comp030

> <MolNumber>
30

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp030
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    5.3240   52.1950   42.7263 C   0  0  0  0  0  0  0  0  0 10  0  0
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  1  4  2  0
  1  5  1  0
  2  3  2  0
  2  6  1  0
  3  7  1  0
  4 10  1  0
  5  8  2  0
  5 11  1  0
  6  9  2  0
  6 33  1  0
  7 22  1  0
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  8 26  1  0
  8 28  1  0
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 10 26  2  0
 10 35  1  0
 11 12  2  0
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 13 28  1  0
 13 31  2  0
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 17 16  1  0
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 23 24  1  0
 23 28  1  0
 24 29  1  0
  1 36  1  0
  2 37  1  0
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 11 40  1  0
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 27 60  1  0
 29 61  1  0
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 30 63  1  0
 30 64  1  0
M  CHG  1  30   1
M  END
> <Name>
comp030

> <MolNumber>
30

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp031
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    4.9069   50.7663   38.0612 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.3645   52.6468   40.0084 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0030   51.3483   40.4085 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.4659   38.1453   43.6447 C   0  0  0  0  0  0  0  0  0 10  0  0
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    3.9050   36.3676   42.1385 C   0  0  0  0  0  0  0  0  0 14  0  0
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M  CHG  1  30   1
M  END
> <Name>
comp031

> <MolNumber>
31

> <ConfNumber>
1

> <IC50>
8

$$$$
comp031
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp031

> <MolNumber>
31

> <ConfNumber>
2

> <IC50>
8

$$$$
comp031
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.7673   54.0520   41.7624 C   0  0  0  0  0  0  0  0  0  1  0  0
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  1  4  2  0
  1  8  1  0
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 18 33  1  0
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 23 24  1  0
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  1 35  1  0
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 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp031

> <MolNumber>
31

> <ConfNumber>
3

> <IC50>
8

$$$$
comp032
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    5.3406   53.4719   41.6618 C   0  0  0  0  0  0  0  0  0  1  0  0
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    5.6264   37.8085   43.8871 C   0  0  0  0  0  0  0  0  0 10  0  0
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  1  4  2  0
  1  8  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  1  0
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  7  9  1  0
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  1 35  1  0
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M  CHG  1  30   1
M  END
> <Name>
comp032

> <MolNumber>
32

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp032
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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  1  4  2  0
  1  8  1  0
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  5  7  2  0
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  7  9  1  0
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 23 30  1  0
 24 29  1  0
  1 35  1  0
  2 36  1  0
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 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp032

> <MolNumber>
32

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp032
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.0274   51.0022   38.0095 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.5433   38.1574   41.6396 C   0  0  0  0  0  0  0  0  0 10  0  0
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M  CHG  1  30   1
M  END
> <Name>
comp032

> <MolNumber>
32

> <ConfNumber>
3

> <IC50>
0.5

$$$$
comp033
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp033

> <MolNumber>
33

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp033
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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 30 62  1  0
 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp033

> <MolNumber>
33

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp034
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.8135   51.1441   38.0541 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.6393   52.4871   37.8022 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.8004   50.7342   39.3814 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.4493   52.9939   40.0497 C   0  0  0  0  0  0  0  0  0  8  0  0
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    4.7114   38.0672   41.6281 C   0  0  0  0  0  0  0  0  0 10  0  0
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    5.6150   37.1415   44.1163 C   0  0  0  0  0  0  0  0  0 14  0  0
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    5.9594   46.2529   39.7712 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.4122   45.1595   40.5446 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.5544   44.2138   40.1745 C   0  0  2  0  0  0  0  0  0 19  0  0
    4.7407   47.0925   40.1609 C   0  0  1  0  0  0  0  0  0 20  0  0
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    3.5302   42.4799   40.6644 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  4  2  0
  1  8  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  1  0
  5  7  2  0
  6 25  2  0
  7  9  1  0
  7 22  1  0
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 21 34  1  0
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 24 29  1  0
  1 35  1  0
  2 36  1  0
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 29 60  1  0
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 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp034

> <MolNumber>
34

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp034
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.7929   51.4722   37.8450 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.4474   51.8676   40.2077 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1 35  1  0
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M  CHG  1  30   1
M  END
> <Name>
comp034

> <MolNumber>
34

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp034
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp034

> <MolNumber>
34

> <ConfNumber>
3

> <IC50>
0.125

$$$$
comp035
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp035

> <MolNumber>
35

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp035
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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 30 62  1  0
 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp035

> <MolNumber>
35

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp036
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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  1  4  2  0
  1  7  1  0
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M  CHG  1  30   1
M  END
> <Name>
comp036

> <MolNumber>
36

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp036
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp036

> <MolNumber>
36

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp037
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp037

> <MolNumber>
37

> <ConfNumber>
1

> <IC50>
0.03

$$$$
comp037
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp037

> <MolNumber>
37

> <ConfNumber>
2

> <IC50>
0.03

$$$$
comp037
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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 30 64  1  0
M  CHG  1  30   1
M  END
> <Name>
comp037

> <MolNumber>
37

> <ConfNumber>
3

> <IC50>
0.03

$$$$
comp037
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    4.6694   40.2592   41.9280 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.5894   50.5532   39.2539 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3009   51.5149   40.2182 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9798   37.9007   41.5818 C   0  0  0  0  0  0  0  0  0 10  0  0
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    5.7338   42.4506   41.1962 H   0  0  0  0  0  0  0  0  0 64  0  0
  1  4  2  0
  1  7  1  0
  2  6  2  0
  2  7  1  0
  3  5  2  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 14  1  0
  7  9  2  0
  8  9  1  0
  8 11  2  0
  8 23  1  0
  9 26  1  0
 10 13  2  0
 10 32  1  0
 11 35  1  0
 12 24  1  0
 12 27  2  0
 13 27  1  0
 13 28  1  0
 14 26  2  0
 14 34  1  0
 15 16  1  0
 15 28  1  0
 15 31  2  0
 16 32  1  0
 18 17  1  0
 17 20  1  0
 18 21  1  0
 20 19  1  0
 19 33  1  0
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 21 25  1  0
 21 33  1  0
 22 34  1  0
 23 25  1  0
 24 30  1  0
 25 29  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
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 25 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
M  CHG  1  30   1
M  END
> <Name>
comp037

> <MolNumber>
37

> <ConfNumber>
4

> <IC50>
0.03

$$$$
comp038
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.8637   53.6004   41.4643 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.8764   52.9633   42.6978 C   0  0  0  0  0  0  0  0  0  2  0  0
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    3.6059   38.8189   38.6153 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.0504   52.8590   40.2949 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.7266   40.6446   39.4523 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2467   51.4818   40.4014 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0773   51.5965   42.7127 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0416   53.5021   38.9896 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  2  0
  1  5  1  0
  2 10  1  0
  3  6  1  0
  3  8  2  0
  4  7  1  0
  4 25  2  0
  5  9  2  0
  5 11  1  0
  6  7  2  0
  6 30  1  0
  7 31  1  0
  8 22  1  0
  8 25  1  0
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 14 15  1  0
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 22 28  1  0
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 24 33  1  0
  1 35  1  0
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 11 39  1  0
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 28 61  1  0
 33 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp038

> <MolNumber>
38

> <ConfNumber>
1

> <IC50>
8

$$$$
comp038
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.4490   52.8255   42.4335 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.0470   40.2809   41.4480 C   0  0  0  0  0  0  0  0  0  8  0  0
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    5.5748   52.7853   38.6850 C   0  0  0  0  0  0  0  0  0 11  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp038

> <MolNumber>
38

> <ConfNumber>
2

> <IC50>
8

$$$$
comp039
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp039

> <MolNumber>
39

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp039
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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 34 62  1  0
 20 63  1  0
M  CHG  1  20   1
M  END
> <Name>
comp039

> <MolNumber>
39

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp039
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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  1  2  2  0
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 11  4  1  0
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M  CHG  1  20   1
M  END
> <Name>
comp039

> <MolNumber>
39

> <ConfNumber>
3

> <IC50>
0.5

$$$$
comp039
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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 11  4  1  0
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 32 33  2  0
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 20 63  1  0
M  CHG  1  20   1
M  END
> <Name>
comp039

> <MolNumber>
39

> <ConfNumber>
4

> <IC50>
0.5

$$$$
comp040
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.9070   53.2643   36.6160 H   0  0  0  0  0  0  0  0  0 39  0  0
    2.0387   44.5313   39.3475 H   0  0  0  0  0  0  0  0  0 40  0  0
    3.1618   44.7384   38.0032 H   0  0  0  0  0  0  0  0  0 41  0  0
    2.0930   46.8867   38.4609 H   0  0  0  0  0  0  0  0  0 42  0  0
    2.5068   46.7686   40.1764 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.5320   36.8685   43.2015 H   0  0  0  0  0  0  0  0  0 44  0  0
    6.1627   36.4084   43.7314 H   0  0  0  0  0  0  0  0  0 45  0  0
    6.9555   36.4394   41.3284 H   0  0  0  0  0  0  0  0  0 46  0  0
    5.6385   35.2754   41.5781 H   0  0  0  0  0  0  0  0  0 47  0  0
    6.2100   44.9976   40.3141 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.7711   45.1035   38.6057 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.8592   44.6791   40.9798 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.5234   47.0140   37.8685 H   0  0  0  0  0  0  0  0  0 51  0  0
    6.4191   49.3094   43.0359 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.6586   49.5037   43.3025 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.7710   49.4163   44.6936 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.9618   42.9526   41.7012 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.2586   42.9125   40.5059 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.0422   49.1358   40.0001 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.0696   48.9803   38.2321 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.4541   49.1501   38.3538 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.4078   42.5709   39.7911 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.3419   49.9008   40.4364 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.7686   42.9251   38.7533 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  4  1  0
  2  9  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4 10  1  0
  5  8  2  0
  5 30  1  0
  6 21  1  0
  6 24  1  0
  7 25  1  0
  7 27  1  0
  8 26  1  0
  8 31  1  0
  9 25  2  0
  9 34  1  0
 10 11  2  0
 11 12  1  0
 12 27  1  0
 12 29  2  0
 13 14  1  0
 13 18  1  0
 14 19  1  0
 15 16  1  0
 15 30  1  0
 16 31  1  0
 18 17  1  0
 17 32  1  0
 18 28  1  0
 19 23  1  0
 19 32  1  0
 20 34  1  0
 21 28  1  0
 22 23  1  0
 22 27  1  0
 23 33  1  0
 24 26  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
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 18 50  1  0
 19 51  1  0
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 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 33 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp040

> <MolNumber>
40

> <ConfNumber>
1

> <IC50>
32

$$$$
comp040
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.0272   53.8997   40.8042 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.8122   53.5601   42.1332 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.0191   39.5870   40.1293 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.2778   52.8997   39.8613 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.5779   38.2751   40.1410 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.5187   40.4230   39.1522 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.3053   51.5714   40.2872 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.6859   37.8711   39.1624 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8568   52.2209   42.4693 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5066   53.2284   38.4622 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.7450   52.2628   37.5721 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.7854   50.8313   37.9717 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.4895   44.6583   39.4957 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.6204   46.1179   39.0670 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.3028   36.2355   41.2068 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.0349   35.6743   39.8235 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.0089   45.0300   39.5946 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.1193   44.1078   39.0922 C   0  0  2  0  0  0  0  0  0 18  0  0
    4.4285   46.9359   39.5693 C   0  0  1  0  0  0  0  0  0 19  0  0
    4.8727   50.4877   44.0976 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.9559   41.8582   39.0951 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.5920   49.1584   39.7599 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.4919   48.3678   39.0560 C   0  0  2  0  0  0  0  0  0 23  0  0
    3.6313   40.0147   38.2213 N   0  0  0  0  0  0  0  0  0 24  0  0
    5.0963   51.2274   41.5846 N   0  0  0  0  0  0  0  0  0 25  0  0
    3.2089   38.7202   38.2278 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.5624   50.5364   39.3241 N   0  0  0  0  0  0  0  0  0 27  0  0
    3.9386   42.7588   39.6177 N   0  3  0  0  0  0  0  0  0 28  0  0
    6.0108   49.9900   37.1016 O   0  0  0  0  0  0  0  0  0 29  0  0
    5.0599   37.4457   41.1138 O   0  0  0  0  0  0  0  0  0 30  0  0
    3.2225   36.5824   39.0743 O   0  0  0  0  0  0  0  0  0 31  0  0
    3.2027   46.3593   39.1065 O   0  0  0  0  0  0  0  0  0 32  0  0
    3.2399   49.0008   39.3136 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.6474   51.8544   43.7727 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.9978   54.9466   40.5128 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.6160   54.3255   42.8757 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.7273   39.9457   40.8691 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.4817   54.2681   38.1548 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.9174   52.4979   36.5277 H   0  0  0  0  0  0  0  0  0 39  0  0
    6.2918   44.0653   39.0405 H   0  0  0  0  0  0  0  0  0 40  0  0
    5.6196   44.5917   40.5840 H   0  0  0  0  0  0  0  0  0 41  0  0
    6.5610   46.5356   39.4428 H   0  0  0  0  0  0  0  0  0 42  0  0
    5.6579   46.1546   37.9707 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.3700   36.4472   41.7439 H   0  0  0  0  0  0  0  0  0 44  0  0
    4.8849   35.5233   41.7998 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.9660   35.4977   39.2706 H   0  0  0  0  0  0  0  0  0 46  0  0
    3.4949   34.7251   39.8956 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.0341   44.6878   39.2299 H   0  0  0  0  0  0  0  0  0 48  0  0
    2.9589   45.0535   40.6906 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.0761   44.0720   37.9961 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.4166   46.9574   40.6666 H   0  0  0  0  0  0  0  0  0 51  0  0
    4.6474   50.3216   45.1539 H   0  0  0  0  0  0  0  0  0 52  0  0
    5.9147   50.2303   43.8915 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.2174   49.8639   43.4851 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.8704   42.0067   39.6797 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.1749   42.1616   38.0659 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.4549   49.1329   40.8463 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.5773   48.7408   39.5281 H   0  0  0  0  0  0  0  0  0 58  0  0
    4.6531   48.3668   37.9716 H   0  0  0  0  0  0  0  0  0 59  0  0
    4.0096   42.7862   40.6850 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.1360   49.0229   40.2772 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.9721   42.3985   39.3331 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  4  1  0
  2  9  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4 10  1  0
  5  8  2  0
  5 30  1  0
  6 21  1  0
  6 24  1  0
  7 25  1  0
  7 27  1  0
  8 26  1  0
  8 31  1  0
  9 25  2  0
  9 34  1  0
 10 11  2  0
 11 12  1  0
 12 27  1  0
 12 29  2  0
 14 13  1  0
 13 18  1  0
 14 19  1  0
 16 15  1  0
 15 30  1  0
 16 31  1  0
 18 17  1  0
 17 32  1  0
 18 28  1  0
 19 23  1  0
 19 32  1  0
 20 34  1  0
 21 28  1  0
 22 23  1  0
 22 27  1  0
 23 33  1  0
 24 26  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 33 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp040

> <MolNumber>
40

> <ConfNumber>
2

> <IC50>
32

$$$$
comp041
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.1917   53.4668   41.4996 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0915   53.1358   42.8442 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.9711   39.3404   40.8181 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0916   52.4689   40.5267 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3454   38.1120   41.0077 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.3147   40.3081   40.0854 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.8909   51.1514   40.9396 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.0959   37.9335   40.4276 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8930   51.8069   43.1654 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1932   52.7889   39.1108 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0957   51.8254   38.1924 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.8819   50.4052   38.5767 C   0  0  0  0  0  0  0  0  0 12  0  0
    6.9021   44.5629   41.8916 C   0  0  0  0  0  0  0  0  0 13  0  0
    7.0700   46.0529   41.6035 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.1143   35.5996   40.7621 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.8961   44.6149   40.3835 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.8348   35.6612   42.0937 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.1884   43.8742   40.7256 C   0  0  2  0  0  0  0  0  0 18  0  0
    5.7300   46.6803   41.2125 C   0  0  1  0  0  0  0  0  0 19  0  0
    5.1456   50.1122   44.8146 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.9560   41.6470   39.8616 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.5788   48.7517   40.3678 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.9036   48.1401   40.8169 C   0  0  2  0  0  0  0  0  0 23  0  0
    4.0958   40.1143   39.5498 N   0  0  0  0  0  0  0  0  0 24  0  0
    4.7912   50.8158   42.2521 N   0  0  0  0  0  0  0  0  0 25  0  0
    3.4799   38.9146   39.7282 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.7867   50.1186   39.9458 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.9061   42.4810   41.0538 N   0  3  0  0  0  0  0  0  0 28  0  0
    4.8011   49.5652   37.6803 O   0  0  0  0  0  0  0  0  0 29  0  0
    3.3548   36.7860   40.5261 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.1675   45.9877   40.0930 O   0  0  0  0  0  0  0  0  0 31  0  0
    6.8292   48.2125   39.7340 O   0  0  0  0  0  0  0  0  0 32  0  0
    4.7888   51.4492   44.4838 O   0  0  0  0  0  0  0  0  0 33  0  0
    6.1753   36.8738   41.9787 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.3484   54.5054   41.2193 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.1668   53.8998   43.6099 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.9517   39.5448   41.2391 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.3505   53.8201   38.8141 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.1710   52.0539   37.1350 H   0  0  0  0  0  0  0  0  0 39  0  0
    7.8839   44.1064   42.0655 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.3232   44.4400   42.8165 H   0  0  0  0  0  0  0  0  0 41  0  0
    7.4919   46.5584   42.4792 H   0  0  0  0  0  0  0  0  0 42  0  0
    7.7860   46.1676   40.7795 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.7848   35.4007   39.9153 H   0  0  0  0  0  0  0  0  0 44  0  0
    3.3944   34.7739   40.7897 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.4305   44.1791   39.4926 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.1623   44.5583   41.1976 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.1544   35.9699   42.8940 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.2634   34.6881   42.3502 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.8528   43.9070   39.8525 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.0248   46.6263   42.0518 H   0  0  0  0  0  0  0  0  0 51  0  0
    4.4509   49.4193   44.3337 H   0  0  0  0  0  0  0  0  0 52  0  0
    5.1129   49.9833   45.8994 H   0  0  0  0  0  0  0  0  0 53  0  0
    6.1590   49.9158   44.4568 H   0  0  0  0  0  0  0  0  0 54  0  0
    7.0071   41.5289   39.5763 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.4583   42.1907   39.0517 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.1547   48.1884   39.5297 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.8529   48.7467   41.1874 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.3224   48.7054   41.6576 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.6340   42.1321   41.7562 H   0  0  0  0  0  0  0  0  0 60  0  0
    6.4348   47.7150   39.0015 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.9303   42.4140   41.4877 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  4  1  0
  2  9  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4 10  1  0
  5  8  2  0
  5 34  1  0
  6 21  1  0
  6 24  1  0
  7 25  1  0
  7 27  1  0
  8 26  1  0
  8 30  1  0
  9 25  2  0
  9 33  1  0
 10 11  2  0
 11 12  1  0
 12 27  1  0
 12 29  2  0
 14 13  1  0
 13 18  1  0
 14 19  1  0
 15 17  1  0
 15 30  1  0
 18 16  1  0
 16 31  1  0
 17 34  1  0
 18 28  1  0
 19 23  1  0
 19 31  1  0
 20 33  1  0
 21 28  1  0
 22 23  1  0
 22 27  1  0
 23 32  1  0
 24 26  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp041

> <MolNumber>
41

> <ConfNumber>
1

> <IC50>
8

$$$$
comp041
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.4419   53.4776   41.2328 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3492   52.8679   42.4767 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.8604   39.8611   41.1452 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5783   52.6967   40.0823 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.1283   38.5037   40.9961 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.8529   40.7669   40.8316 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.6177   51.3086   40.2179 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.3950   38.1460   40.5525 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3968   51.4879   42.5208 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.6777   53.3105   38.7667 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.8077   52.5521   37.6761 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.8552   51.0687   37.7631 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.1089   44.8398   38.8179 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.0404   46.3634   38.8900 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.8552   36.0129   39.7053 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.4391   45.0163   39.7343 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.6430   35.8285   40.7639 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.0932   44.3031   39.8601 C   0  0  2  0  0  0  0  0  0 18  0  0
    4.4436   46.9698   38.8173 C   0  0  1  0  0  0  0  0  0 19  0  0
    5.5781   49.4607   43.7509 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.6009   42.2399   40.9764 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.7991   49.0590   39.1744 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.3972   48.4807   38.9983 C   0  0  2  0  0  0  0  0  0 23  0  0
    6.0660   40.3928   40.3860 N   0  0  0  0  0  0  0  0  0 24  0  0
    5.5277   50.7011   41.4296 N   0  0  0  0  0  0  0  0  0 25  0  0
    6.3359   39.0675   40.2414 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.7577   50.4976   39.0399 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.2630   42.8624   39.7046 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.9768   50.4277   36.7191 O   0  0  0  0  0  0  0  0  0 29  0  0
    5.8087   36.8556   40.3540 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.2699   46.4303   39.8544 O   0  0  0  0  0  0  0  0  0 31  0  0
    3.6321   48.7773   40.1650 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.3065   50.8571   43.7336 O   0  0  0  0  0  0  0  0  0 33  0  0
    2.8401   37.3349   41.3693 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.4075   54.5623   41.1700 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.2425   53.4613   43.3779 H   0  0  0  0  0  0  0  0  0 36  0  0
    2.8922   40.2099   41.4938 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.6460   54.3915   38.6863 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.8833   53.0002   36.6915 H   0  0  0  0  0  0  0  0  0 39  0  0
    2.1101   44.4162   38.9779 H   0  0  0  0  0  0  0  0  0 40  0  0
    3.4251   44.5429   37.8091 H   0  0  0  0  0  0  0  0  0 41  0  0
    2.4110   46.7487   38.0801 H   0  0  0  0  0  0  0  0  0 42  0  0
    2.5654   46.6440   39.8389 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.3381   35.0927   39.3500 H   0  0  0  0  0  0  0  0  0 44  0  0
    4.5229   36.5546   38.8126 H   0  0  0  0  0  0  0  0  0 45  0  0
    6.1155   44.6996   40.5360 H   0  0  0  0  0  0  0  0  0 46  0  0
    5.9345   44.7935   38.7807 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.8694   35.1438   40.4012 H   0  0  0  0  0  0  0  0  0 48  0  0
    4.1722   35.3547   41.5956 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.6799   44.5077   40.8560 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.9049   46.7473   37.8466 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.5060   49.0873   44.7753 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.5805   49.2787   43.3552 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.8432   48.9478   43.1260 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.7747   42.4236   41.6720 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.4825   42.7520   41.3761 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.2001   48.8123   40.1634 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.4810   48.6578   38.4175 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.8962   48.9424   38.1394 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.3506   42.4396   39.3390 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.4245   49.7234   40.1245 H   0  0  0  0  0  0  0  0  0 61  0  0
    5.0493   42.6759   39.0034 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  4  1  0
  2  9  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4 10  1  0
  5  8  2  0
  5 34  1  0
  6 21  1  0
  6 24  1  0
  7 25  1  0
  7 27  1  0
  8 26  1  0
  8 30  1  0
  9 25  2  0
  9 33  1  0
 10 11  2  0
 11 12  1  0
 12 27  1  0
 12 29  2  0
 14 13  1  0
 13 18  1  0
 14 19  1  0
 17 15  1  0
 15 30  1  0
 18 16  1  0
 16 31  1  0
 17 34  1  0
 18 28  1  0
 19 23  1  0
 19 31  1  0
 20 33  1  0
 21 28  1  0
 22 23  1  0
 22 27  1  0
 23 32  1  0
 24 26  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp041

> <MolNumber>
41

> <ConfNumber>
2

> <IC50>
8

$$$$
comp042
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    4.9594   38.3730   40.4560 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7987   39.6823   40.0200 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1488   50.9879   41.7130 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5873   53.1755   42.5397 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2740   51.4740   40.4076 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2997   38.1269   41.7831 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.3065   51.8467   42.7976 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.5584   52.8306   40.2614 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0026   40.6984   40.9375 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.4881   39.2093   42.6312 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.7008   53.3990   38.9291 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5609   52.6306   37.8474 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.2578   51.1785   37.9560 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.9765   37.6995   44.4708 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.4330   36.6180   43.5555 C   0  0  0  0  0  0  0  0  0 15  0  0
    6.6919   45.1460   41.7394 C   0  0  0  0  0  0  0  0  0 16  0  0
    7.0190   46.4871   41.0869 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.6554   45.0607   40.2742 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.7470   47.1528   40.5567 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.5215   50.0235   44.3093 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.8432   42.1264   40.5023 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.8275   49.2352   39.4102 C   0  0  0  0  0  0  0  0  0 23  0  0
    6.0728   48.4376   39.8077 C   0  0  2  0  0  0  0  0  0 24  0  0
    5.7175   53.6889   41.2982 N   0  0  0  0  0  0  0  0  0 25  0  0
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    5.1223   50.6406   39.2477 N   0  0  0  0  0  0  0  0  0 28  0  0
    6.8613   48.1311   38.6305 N   0  0  0  0  0  0  0  0  0 29  0  0
    5.4371   43.0551   41.4532 N   0  3  0  0  0  0  0  0  0 30  0  0
    5.1423   50.5319   36.9144 O   0  0  0  0  0  0  0  0  0 31  0  0
    6.3857   37.4486   45.6025 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.4936   36.8313   42.1588 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.0719   46.2762   39.6484 O   0  0  0  0  0  0  0  0  0 34  0  0
    5.1884   51.3923   44.0701 O   0  0  0  0  0  0  0  0  0 35  0  0
    4.8189   37.5512   39.7593 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.5285   39.8904   38.9904 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.9284   49.9431   41.9121 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.7196   53.8885   43.3471 H   0  0  0  0  0  0  0  0  0 39  0  0
    5.9213   54.4568   38.8354 H   0  0  0  0  0  0  0  0  0 40  0  0
    5.6641   53.0477   36.8517 H   0  0  0  0  0  0  0  0  0 41  0  0
    5.9932   35.6996   43.7636 H   0  0  0  0  0  0  0  0  0 42  0  0
    4.3883   36.4351   43.8353 H   0  0  0  0  0  0  0  0  0 43  0  0
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    7.5250   47.1402   41.8066 H   0  0  0  0  0  0  0  0  0 46  0  0
    7.7153   46.3079   40.2577 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.1134   44.4761   39.5226 H   0  0  0  0  0  0  0  0  0 48  0  0
    3.9477   45.2954   41.0795 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.4996   44.0156   39.9296 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.0689   47.3929   41.3856 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.7360   49.8800   45.3711 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.3936   49.7497   43.7103 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.6740   49.3961   44.0233 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.3197   42.2891   39.5295 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.7855   42.3887   40.3943 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.0500   49.1274   40.1749 H   0  0  0  0  0  0  0  0  0 57  0  0
    4.4174   48.8465   38.4716 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.6833   49.0707   40.4638 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.1280   39.7706   44.5269 H   0  0  0  0  0  0  0  0  0 60  0  0
    6.7095   47.2566   38.1656 H   0  0  0  0  0  0  0  0  0 61  0  0
    7.6658   48.6947   38.4320 H   0  0  0  0  0  0  0  0  0 62  0  0
    6.2850   42.5916   41.9127 H   0  0  0  0  0  0  0  0  0 63  0  0
    4.7138   43.2994   42.2027 H   0  0  0  0  0  0  0  0  0 64  0  0
  1  2  2  0
  1  6  1  0
  2  9  1  0
  3  5  1  0
  3  7  2  0
  4  7  1  0
  4 25  2  0
  5  8  2  0
  5 28  1  0
  6 10  2  0
  6 33  1  0
  7 35  1  0
  8 11  1  0
  8 25  1  0
  9 22  1  0
  9 26  2  0
 10 26  1  0
 10 27  1  0
 11 12  2  0
 12 13  1  0
 13 28  1  0
 13 31  2  0
 14 15  1  0
 14 27  1  0
 14 32  2  0
 15 33  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 19 18  1  0
 18 34  1  0
 19 30  1  0
 20 24  1  0
 20 34  1  0
 21 35  1  0
 22 30  1  0
 23 24  1  0
 23 28  1  0
 24 29  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
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 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
M  CHG  1  30   1
M  END
> <Name>
comp042

> <MolNumber>
42

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp043
  SciTegic12282321193D

 65 69  0  0  0  0            999 V2000
    5.0814   53.6905   41.3049 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7547   38.5146   42.5285 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.8816   53.3637   42.6439 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.1842   39.8082   42.2597 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.2854   51.1125   41.9977 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.8835   52.7279   40.3051 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.4823   51.4253   40.6430 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.2457   37.7306   41.4971 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.4843   52.0764   42.9894 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0701   40.2698   40.9598 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.1652   38.2792   40.2246 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.0948   53.0794   38.9067 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9103   52.1748   37.9441 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.4863   50.7845   38.2511 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.2394   36.2008   39.3729 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.6746   35.6142   40.7031 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.3250   44.7666   42.0789 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.6903   46.2181   41.7767 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.0355   44.0109   40.7796 C   0  0  2  0  0  0  0  0  0 20  0  0
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    5.5189   41.6644   40.6315 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.8705   49.1094   39.9493 C   0  0  0  0  0  0  0  0  0 24  0  0
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    3.7921   36.4846   41.8115 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.4644   46.1032   39.6816 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.2882   51.7543   44.2981 O   0  0  0  0  0  0  0  0  0 35  0  0
    5.3926   54.7011   41.0507 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.8186   38.1242   43.5403 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.0378   54.1169   43.4112 H   0  0  0  0  0  0  0  0  0 38  0  0
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M  CHG  1  30   1
M  END
> <Name>
comp043

> <MolNumber>
43

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp044
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp044

> <MolNumber>
44

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp045
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp045

> <MolNumber>
45

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp045
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp045

> <MolNumber>
45

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp046
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp046

> <MolNumber>
46

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp046
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    3.6407   48.8700   39.4717 H   0  0  0  0  0  0  0  0  0 57  0  0
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    4.6141   42.8390   41.2542 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  2  0
  1  4  1  0
  2  6  1  0
  3  9  1  0
  3 24  2  0
  4  7  2  0
  4 33  1  0
  5  8  2  0
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 29 61  1  0
 30 62  1  0
 30 63  1  0
M  CHG  1  30   1
M  END
> <Name>
comp046

> <MolNumber>
46

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp047
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
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    4.9420   38.2653   41.6210 C   0  0  0  0  0  0  0  0  0  9  0  0
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    5.3605   39.2981   42.4483 C   0  0  0  0  0  0  0  0  0 12  0  0
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    4.2364   46.2554   39.4546 O   0  0  0  0  0  0  0  0  0 34  0  0
    3.1334   49.0793   41.4528 O   0  0  0  0  0  0  0  0  0 35  0  0
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  1  4  1  0
  1  7  2  0
  2  3  2  0
  2  9  1  0
  3 11  1  0
  4 13  2  0
  5 10  1  0
  5 27  2  0
  6  8  1  0
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  8 28  2  0
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 13 28  1  0
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 23 36  1  0
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 31 64  1  0
 35 65  1  0
 31 66  1  0
M  CHG  1  31   1
M  END
> <Name>
comp047

> <MolNumber>
47

> <ConfNumber>
1

> <IC50>
0.78

$$$$
comp047
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
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 18 22  1  0
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 20 21  1  0
 20 34  1  0
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 23 36  1  0
 24 26  1  0
 25 31  1  0
 26 35  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
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  5 42  1  0
 15 43  1  0
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 25 60  1  0
 25 61  1  0
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 30 63  1  0
 31 64  1  0
 35 65  1  0
 31 66  1  0
M  CHG  1  31   1
M  END
> <Name>
comp047

> <MolNumber>
47

> <ConfNumber>
2

> <IC50>
0.78

$$$$
comp047
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
    5.6689   53.6782   40.9517 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.1104   39.4030   41.9993 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.7986   53.2750   42.2747 C   0  0  0  0  0  0  0  0  0  4  0  0
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    5.3626   51.4030   40.3142 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9089   38.4318   41.0226 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0120   50.8832   37.9764 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6535   41.0610   40.3612 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5712   38.8409   39.7401 C   0  0  0  0  0  0  0  0  0 12  0  0
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    4.4992   36.5259   39.0065 C   0  0  0  0  0  0  0  0  0 14  0  0
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    5.3191   50.1865   44.1159 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.5085   42.5020   39.9651 C   0  0  0  0  0  0  0  0  0 25  0  0
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    5.3251   53.1666   38.6598 N   0  0  0  0  0  0  0  0  0 27  0  0
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    4.9910   37.1251   41.4007 O   0  0  0  0  0  0  0  0  0 33  0  0
    4.0506   46.4778   39.0870 O   0  0  0  0  0  0  0  0  0 34  0  0
    3.3435   49.2401   41.3343 O   0  0  0  0  0  0  0  0  0 35  0  0
    5.8208   51.4874   43.8317 O   0  0  0  0  0  0  0  0  0 36  0  0
    4.7989   50.0027   36.9914 F   0  0  0  0  0  0  0  0  0 37  0  0
    5.7433   54.7379   40.7155 H   0  0  0  0  0  0  0  0  0 38  0  0
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  1  4  1  0
  1  7  2  0
  2  3  2  0
  2  9  1  0
  3 11  1  0
  4 13  2  0
  5 10  1  0
  5 27  2  0
  6  8  1  0
  6 10  2  0
  6 24  1  0
  7  8  1  0
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  8 28  2  0
  9 12  2  0
  9 33  1  0
 10 37  1  0
 11 25  1  0
 11 29  2  0
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 13 28  1  0
 13 36  1  0
 14 15  1  0
 14 30  1  0
 14 32  2  0
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 16 21  1  0
 17 19  1  0
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 18 22  1  0
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 20 34  1  0
 21 31  1  0
 22 26  1  0
 22 34  1  0
 23 36  1  0
 24 26  1  0
 25 31  1  0
 26 35  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
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 15 43  1  0
 15 44  1  0
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 30 63  1  0
 31 64  1  0
 35 65  1  0
 31 66  1  0
M  CHG  1  31   1
M  END
> <Name>
comp047

> <MolNumber>
47

> <ConfNumber>
3

> <IC50>
0.78

$$$$
comp048
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.0004   50.1584   37.3509 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3324   53.7064   41.6601 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2226   53.3027   42.9215 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.8987   50.9490   42.2999 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9000   39.6314   41.5770 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2961   52.3140   38.2985 C   0  0  0  0  0  0  0  0  0  6  0  0
    6.0435   39.0233   44.0504 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0659   51.0218   38.4843 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0052   51.3508   40.8753 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8970   50.4918   39.8452 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2484   52.7597   40.5789 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.7759   37.9752   43.1071 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.1673   40.5730   42.4881 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.4854   44.7112   41.0407 C   0  0  0  0  0  0  0  0  0 16  0  0
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  1  8  1  0
  1 26  3  0
  2  3  2  0
  2 11  1  0
  3 13  1  0
  4  9  1  0
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  5 14  1  0
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  6  8  2  0
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  8 10  1  0
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 12 14  2  0
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 15 28  1  0
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 16 21  1  0
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 18 29  1  0
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 31 20  1  0
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 21 30  1  0
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 24 30  1  0
 25 29  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
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  7 39  1  0
 16 40  1  0
 16 41  1  0
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 18 44  1  0
 18 45  1  0
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 21 50  1  0
 22 51  1  0
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 23 55  1  0
 24 56  1  0
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 25 58  1  0
 25 59  1  0
 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp048

> <MolNumber>
48

> <ConfNumber>
1

> <IC50>
0.1

$$$$
comp048
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.1208   50.5504   37.4036 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7456   53.6068   42.0813 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9418   53.0689   43.2817 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.3975   50.8429   42.3621 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.0409   39.6905   42.1440 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7026   52.5723   38.5802 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.2216   38.4819   39.7807 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0424   51.2912   38.6197 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2054   51.3860   41.0188 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.3174   50.6429   39.9056 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8444   52.7924   40.8917 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.8812   37.7061   40.8077 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.2485   51.6348   43.4453 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.2648   38.2899   41.9187 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.4223   40.3755   41.1756 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.6937   44.5899   40.1512 C   0  0  0  0  0  0  0  0  0 16  0  0
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    3.5498   46.0821   40.4779 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.8271   35.7677   41.9044 C   0  0  0  0  0  0  0  0  0 20  0  0
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    5.4275   49.7320   44.9446 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.6970   49.1560   39.8666 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.1415   41.8201   41.3567 C   0  0  0  0  0  0  0  0  0 24  0  0
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    5.1839   49.9532   36.4220 N   0  0  0  0  0  0  0  0  0 26  0  0
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    4.0163   39.7282   39.9737 N   0  0  0  0  0  0  0  0  0 28  0  0
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    5.1606   42.5987   40.6308 N   0  3  0  0  0  0  0  0  0 30  0  0
    5.1615   36.3231   40.7304 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.3343   51.1590   44.7956 O   0  0  0  0  0  0  0  0  0 32  0  0
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    4.5081   54.6372   41.9969 H   0  0  0  0  0  0  0  0  0 34  0  0
    4.8565   53.6816   44.1436 H   0  0  0  0  0  0  0  0  0 35  0  0
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    6.0692   42.3346   41.0196 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  8  1  0
  1 26  3  0
  2  3  2  0
  2 11  1  0
  3 13  1  0
  4  9  1  0
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  5 15  2  0
  6  8  2  0
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  7 12  1  0
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  8 10  1  0
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 16 40  1  0
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 25 59  1  0
 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp048

> <MolNumber>
48

> <ConfNumber>
2

> <IC50>
0.1

$$$$
comp049
  SciTegic12282321193D

 65 70  0  0  0  0            999 V2000
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    4.8966   38.9471   40.1493 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.3011   51.3747   40.1928 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2899   38.3637   41.3504 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9574   50.7278   37.8859 C   0  0  0  0  0  0  0  0  0 10  0  0
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    5.6531   39.1925   42.4027 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.7919   51.6481   43.6962 O   0  0  0  0  0  0  0  0  0 35  0  0
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  1  4  1  0
  1  7  2  0
  2  3  2  0
  2  9  1  0
  3 11  1  0
  4 13  2  0
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  6  8  1  0
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  8 28  2  0
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 10 36  1  0
 11 25  1  0
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 13 28  1  0
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 22 34  1  0
 23 35  1  0
 24 26  1  0
 25 31  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
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 30 63  1  0
 31 64  1  0
 31 65  1  0
M  CHG  1  31   1
M  END
> <Name>
comp049

> <MolNumber>
49

> <ConfNumber>
1

> <IC50>
0.18

$$$$
comp049
  SciTegic12282321193D

 65 70  0  0  0  0            999 V2000
    5.3325   53.5899   40.3887 C   0  0  0  0  0  0  0  0  0  1  0  0
    6.1255   39.4846   43.3976 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.4131   53.4565   41.7690 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.0154   51.5178   37.4707 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.2100   52.4777   39.5647 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1721   51.2208   40.1938 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2931   38.4593   42.9577 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9691   50.2423   37.9893 C   0  0  0  0  0  0  0  0  0 10  0  0
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M  CHG  1  31   1
M  END
> <Name>
comp049

> <MolNumber>
49

> <ConfNumber>
2

> <IC50>
0.18

$$$$
comp049
  SciTegic12282321193D

 65 70  0  0  0  0            999 V2000
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 31 65  1  0
M  CHG  1  31   1
M  END
> <Name>
comp049

> <MolNumber>
49

> <ConfNumber>
3

> <IC50>
0.18

$$$$
comp054
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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 14  9  1  0
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M  CHG  1   7   1
M  END
> <Name>
comp054

> <MolNumber>
54

> <ConfNumber>
1

> <IC50>
0.02

$$$$
comp055
  SciTegic12282321193D

 60 65  0  0  0  0            999 V2000
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    4.4185   51.1791   41.5863 N   0  0  0  0  0  0  0  0  0 28  0  0
    3.8686   48.3389   39.3792 N   0  3  0  0  0  0  0  0  0 29  0  0
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    5.2250   36.5558   42.6481 O   0  0  0  0  0  0  0  0  0 33  0  0
    2.4940   43.2842   40.1257 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.1295   50.6368   36.9314 F   0  0  0  0  0  0  0  0  0 35  0  0
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    6.4231   35.5120   41.3578 H   0  0  0  0  0  0  0  0  0 43  0  0
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    3.3878   45.9481   38.3701 H   0  0  0  0  0  0  0  0  0 54  0  0
    2.7723   45.8361   40.0204 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.5061   47.0658   39.4131 H   0  0  0  0  0  0  0  0  0 56  0  0
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    3.4738   36.7306   39.2490 H   0  0  0  0  0  0  0  0  0 58  0  0
    2.8441   48.3450   39.6878 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.9205   48.3919   38.3118 H   0  0  0  0  0  0  0  0  0 60  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3 33  1  0
  4 25  2  0
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  5 25  1  0
  5 26  1  0
  6  7  2  0
  6 10  1  0
  7 12  1  0
  8  9  2  0
  8 10  1  0
  9 18  1  0
 10 11  2  0
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 24 29  1  0
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 29 59  1  0
 29 60  1  0
M  CHG  1  29   1
M  END
> <Name>
comp055

> <MolNumber>
55

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp056
  SciTegic12282321193D

 70 75  0  0  0  0            999 V2000
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    6.1381   38.2422   41.6151 C   0  0  0  0  0  0  0  0  0  8  0  0
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    5.8713   40.9218   41.0882 C   0  0  0  0  0  0  0  0  0 10  0  0
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  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  8  2  0
  3  9  1  0
  4 10  2  0
  5  7  2  0
  5 12  1  0
  6  7  1  0
  6  9  2  0
  6 24  1  0
  7 31  1  0
  8 11  1  0
  8 35  1  0
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 10 25  1  0
 10 29  1  0
 11 29  2  0
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 28 37  1  0
  1 39  1  0
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M  CHG  1  32   1
M  END
> <Name>
comp056

> <MolNumber>
56

> <ConfNumber>
1

> <IC50>
0.14

$$$$
comp057
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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    5.0871   52.8184   43.1760 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.4340   54.4506   41.4274 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9978   51.8085   42.2184 C   0  0  0  0  0  0  0  0  0  6  0  0
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    5.0295   37.8382   40.5293 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.4723   53.7288   39.0845 C   0  0  0  0  0  0  0  0  0  9  0  0
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    5.3469   53.4461   40.4496 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  1  0
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  2  6  2  0
  3  4  1  0
  3  7  2  0
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  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 10  1  0
  9 11  2  0
 10 26  2  0
 11 12  1  0
 12 15  2  0
 13 14  2  0
 13 17  1  0
 14 31  1  0
 15 26  1  0
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 16 17  2  0
 16 18  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 21  1  0
 19 27  1  0
 22 20  1  0
 20 27  1  0
 21 28  1  0
 22 28  1  0
 23 24  1  0
 23 25  1  0
 24 28  1  0
 25 29  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
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 10 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
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 23 51  1  0
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 24 54  1  0
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 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp057

> <MolNumber>
57

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp058
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    5.1676   36.5212   39.8722 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.6258   35.5021   40.7034 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.0504   52.4940   41.3017 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0019   37.8205   40.3683 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.9192   35.7792   42.0331 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1268   52.0372   42.6186 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.6881   52.0306   38.9215 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.6477   49.7908   41.8738 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.4085   51.0902   37.9418 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7712   51.6038   40.2520 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.5685   50.2393   40.5449 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.2914   38.1255   41.7071 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.7488   37.0799   42.5138 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.9259   50.6887   42.9040 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.2932   49.3847   39.4756 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.4536   39.6210   43.6000 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.1427   39.4666   42.3038 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.9351   38.5303   44.4621 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.0146   46.9250   39.2020 C   0  0  0  0  0  0  0  0  0 19  0  0
    2.7030   47.5495   39.8614 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.9700   45.8035   40.0661 C   0  0  0  0  0  0  0  0  0 21  0  0
    2.7751   46.3030   40.9084 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.1148   42.8032   40.9791 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.7373   44.1812   41.5184 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.5390   41.8126   42.0613 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.2086   49.7773   38.1845 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.0862   48.0238   39.7276 N   0  0  0  0  0  0  0  0  0 27  0  0
    3.6126   45.1834   40.4606 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.7094   40.4792   41.5525 N   0  0  0  0  0  0  0  0  0 29  0  0
    6.2054   38.7235   45.6421 O   0  0  0  0  0  0  0  0  0 30  0  0
    6.0647   37.2855   43.8715 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.0008   50.2543   44.1690 F   0  0  0  0  0  0  0  0  0 32  0  0
    4.9373   36.3080   38.8319 H   0  0  0  0  0  0  0  0  0 33  0  0
    5.7531   34.4966   40.3139 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.2102   53.5515   41.1022 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.6416   38.5751   39.6750 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.2767   34.9886   42.6862 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.3426   52.7352   43.4222 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.8369   53.0709   38.6483 H   0  0  0  0  0  0  0  0  0 39  0  0
    4.4976   48.7464   42.1356 H   0  0  0  0  0  0  0  0  0 40  0  0
    4.3361   51.3823   36.8989 H   0  0  0  0  0  0  0  0  0 41  0  0
    5.3576   40.5927   44.0773 H   0  0  0  0  0  0  0  0  0 42  0  0
    6.0307   47.3104   39.0513 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.6195   46.6355   38.2192 H   0  0  0  0  0  0  0  0  0 44  0  0
    2.3165   47.2510   38.8778 H   0  0  0  0  0  0  0  0  0 45  0  0
    2.0622   48.3556   40.2400 H   0  0  0  0  0  0  0  0  0 46  0  0
    5.6241   45.0632   39.5896 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.4618   46.1240   40.9947 H   0  0  0  0  0  0  0  0  0 48  0  0
    3.0831   46.6413   41.9071 H   0  0  0  0  0  0  0  0  0 49  0  0
    1.7282   45.9844   40.9807 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.9315   42.9221   40.2565 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.2615   42.3812   40.4340 H   0  0  0  0  0  0  0  0  0 52  0  0
    2.7899   44.1521   42.0652 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.5125   44.5381   42.2040 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.7710   41.7597   42.8394 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.4791   42.1130   42.5339 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.4952   40.2753   40.5727 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  2  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  3 10  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 14  2  0
  9 26  2  0
 10 11  1  0
 11 15  2  0
 12 13  2  0
 12 17  1  0
 13 31  1  0
 14 32  1  0
 15 26  1  0
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 16 17  2  0
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 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 21  1  0
 19 27  1  0
 22 20  1  0
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 24 28  1  0
 25 29  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
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  7 39  1  0
  8 40  1  0
  9 41  1  0
 16 42  1  0
 19 43  1  0
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 22 50  1  0
 23 51  1  0
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 24 54  1  0
 25 55  1  0
 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp058

> <MolNumber>
58

> <ConfNumber>
1

> <IC50>
0.8

$$$$
comp059
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    3.8522   36.8394   39.9522 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.2359   35.7422   40.7191 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1999   52.9950   41.0340 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.0776   38.1420   40.4153 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8455   35.9441   41.9515 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2714   52.6078   42.3732 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.8772   52.4024   38.6768 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8546   50.3154   41.7390 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6316   51.4069   37.7434 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9546   52.0460   40.0281 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.7808   50.6937   40.3882 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.6914   38.3720   41.6561 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.0635   37.2491   42.4003 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0991   51.2710   42.7250 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.5386   49.7793   39.3611 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.5551   39.7899   43.4139 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.9624   39.7112   42.2125 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.9516   38.6175   44.2095 C   0  0  0  0  0  0  0  0  0 18  0  0
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    3.0497   48.0020   40.1795 C   0  0  0  0  0  0  0  0  0 20  0  0
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    3.3564   46.7598   41.1885 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.4326   43.1960   40.9791 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.3781   44.6098   41.5539 C   0  0  0  0  0  0  0  0  0 24  0  0
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    4.4602   50.1036   38.0508 N   0  0  0  0  0  0  0  0  0 26  0  0
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    4.6173   40.7965   41.5192 N   0  0  0  0  0  0  0  0  0 29  0  0
    6.4906   38.7431   45.3034 O   0  0  0  0  0  0  0  0  0 30  0  0
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    3.3755   36.6851   38.9882 H   0  0  0  0  0  0  0  0  0 33  0  0
    4.0595   34.7344   40.3555 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.3378   54.0443   40.7820 H   0  0  0  0  0  0  0  0  0 35  0  0
    3.7577   38.9593   39.7754 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.1467   35.0924   42.5542 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.4630   53.3624   43.1320 H   0  0  0  0  0  0  0  0  0 38  0  0
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    4.7225   49.2775   42.0374 H   0  0  0  0  0  0  0  0  0 40  0  0
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    6.0360   47.6443   38.5238 H   0  0  0  0  0  0  0  0  0 43  0  0
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    3.9278   47.0931   42.0655 H   0  0  0  0  0  0  0  0  0 49  0  0
    2.3563   46.4777   41.5390 H   0  0  0  0  0  0  0  0  0 50  0  0
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    5.3629   44.8936   41.9388 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.2653   42.2485   42.9136 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.9079   42.2181   42.2528 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.1701   40.6475   40.6108 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  2  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  3 10  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 14  2  0
  9 26  2  0
 10 11  1  0
 11 15  2  0
 12 13  2  0
 12 17  1  0
 13 31  1  0
 14 32  1  0
 15 26  1  0
 15 27  1  0
 16 17  2  0
 16 18  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 21  1  0
 19 27  1  0
 22 20  1  0
 20 27  1  0
 21 28  1  0
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 23 24  1  0
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 24 28  1  0
 25 29  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
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  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 16 42  1  0
 19 43  1  0
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 20 45  1  0
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 22 50  1  0
 23 51  1  0
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 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp059

> <MolNumber>
59

> <ConfNumber>
1

> <IC50>
0.9

$$$$
comp059
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    6.2484   37.6883   42.8959 C   0  0  0  0  0  0  0  0  0  1  0  0
    6.1781   36.6670   41.9518 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.3039   53.1670   40.3579 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.7623   38.9670   42.5950 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.6220   36.9214   40.7039 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.3313   53.0422   41.7480 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0429   52.1374   38.1480 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9046   50.6737   41.5499 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8124   50.9837   37.4144 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0762   52.0451   39.5443 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8751   50.7876   40.1500 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.1962   39.2488   41.3422 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.1415   38.2018   40.4181 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.1321   51.7984   42.3427 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.6517   49.6956   39.3091 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.1501   40.7018   39.7173 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.6637   40.5675   40.9497 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.0864   39.6099   38.7333 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.5882   47.4411   40.1373 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.1853   47.7415   39.5860 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.2456   46.5911   41.2172 C   0  0  0  0  0  0  0  0  0 21  0  0
    2.8753   46.8430   40.9095 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.3870   43.8751   42.6624 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.6151   45.1813   42.4879 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.2057   42.8927   41.5073 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.6157   49.7642   37.9592 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.4497   48.4308   39.8728 N   0  0  0  0  0  0  0  0  0 27  0  0
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    4.7042   41.5803   41.8158 N   0  0  0  0  0  0  0  0  0 29  0  0
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    6.6825   37.4928   43.8725 H   0  0  0  0  0  0  0  0  0 33  0  0
    6.5558   35.6773   42.1900 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.4621   54.1480   39.9149 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.8433   39.7244   43.3693 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.5646   36.1290   39.9635 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.5099   53.9265   42.3545 H   0  0  0  0  0  0  0  0  0 38  0  0
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    4.7509   49.7128   42.0364 H   0  0  0  0  0  0  0  0  0 40  0  0
    4.7799   51.0146   36.3302 H   0  0  0  0  0  0  0  0  0 41  0  0
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  1  2  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  3 10  1  0
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M  END
> <Name>
comp059

> <MolNumber>
59

> <ConfNumber>
2

> <IC50>
0.9

$$$$
comp060
  SciTegic12282321193D

 58 62  0  0  0  0            999 V2000
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  1 11  1  0
  1 27  3  0
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 31 58  1  0
M  END
> <Name>
comp060

> <MolNumber>
60

> <ConfNumber>
1

> <IC50>
2.3

$$$$
comp061
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    2.5735   38.2334   36.9576 C   0  0  0  0  0  0  0  0  0  1  0  0
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  1  2  1  0
  1  4  2  0
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 30 60  1  0
M  END
> <Name>
comp061

> <MolNumber>
61

> <ConfNumber>
1

> <IC50>
2.6

$$$$
comp063
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp063

> <MolNumber>
63

> <ConfNumber>
1

> <IC50>
3.2

$$$$
comp064
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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M  END
> <Name>
comp064

> <MolNumber>
64

> <ConfNumber>
1

> <IC50>
0.9

$$$$
comp064
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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 29 57  1  0
M  END
> <Name>
comp064

> <MolNumber>
64

> <ConfNumber>
2

> <IC50>
0.9

$$$$
comp065
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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    5.4987   50.6689   43.1609 C   0  0  0  0  0  0  0  0  0  2  0  0
    6.1832   41.7759   45.2518 C   0  0  0  0  0  0  0  0  0  3  0  0
    6.3811   40.4697   45.6921 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.5593   52.9100   42.2580 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.6865   42.0232   43.9657 C   0  0  0  0  0  0  0  0  0  7  0  0
    6.0835   39.4069   44.8477 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.4566   53.2433   39.8311 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.4719   52.4037   40.9509 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.3974   51.0086   40.7589 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.3783   40.9672   43.0944 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.5889   39.6691   43.5676 C   0  0  0  0  0  0  0  0  0 13  0  0
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    4.8602   43.1571   41.8787 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  2  1  0
  1  5  2  0
  2  6  2  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
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  1 33  1  0
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 29 57  1  0
M  END
> <Name>
comp065

> <MolNumber>
65

> <ConfNumber>
1

> <IC50>
2.3

$$$$
comp065
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    4.7341   53.3690   43.1924 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6225   51.9927   43.3765 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0045   37.8859   39.5260 C   0  0  0  0  0  0  0  0  0  3  0  0
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    5.0212   53.8859   41.9278 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.4892   53.5162   39.5497 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.2005   53.0290   40.8296 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0866   51.6363   41.0201 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  1  0
  1  5  2  0
  2  6  2  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
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 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp065

> <MolNumber>
65

> <ConfNumber>
2

> <IC50>
2.3

$$$$
comp066
  SciTegic12282321193D

 58 62  0  0  0  0            999 V2000
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    5.2990   39.6623   41.7200 C   0  0  0  0  0  0  0  0  0  8  0  0
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  1 11  1  0
  1 27  3  0
  2  3  1  0
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 31 58  1  0
M  END
> <Name>
comp066

> <MolNumber>
66

> <ConfNumber>
1

> <IC50>
5.6

$$$$
comp067
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
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 26 59  1  0
 30 60  1  0
M  END
> <Name>
comp067

> <MolNumber>
67

> <ConfNumber>
1

> <IC50>
4.8

$$$$
comp067
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    5.0078   52.5712   43.2396 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9411   51.1964   43.0262 C   0  0  0  0  0  0  0  0  0  2  0  0
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  1  2  1  0
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  3  4  1  0
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  1 33  1  0
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 26 58  1  0
 26 59  1  0
 30 60  1  0
M  END
> <Name>
comp067

> <MolNumber>
67

> <ConfNumber>
2

> <IC50>
4.8

$$$$
comp069
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
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    3.8198   39.7395   38.6578 C   0  0  0  0  0  0  0  0  0 11  0  0
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M  END
> <Name>
comp069

> <MolNumber>
69

> <ConfNumber>
1

> <IC50>
40.6

$$$$
comp069
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
    7.1604   41.1871   44.7891 C   0  0  0  0  0  0  0  0  0  1  0  0
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 29 56  1  0
M  END
> <Name>
comp069

> <MolNumber>
69

> <ConfNumber>
2

> <IC50>
40.6

$$$$
comp070
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    4.8594   53.1164   42.3389 C   0  0  0  0  0  0  0  0  0  1  0  0
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 29 57  1  0
M  END
> <Name>
comp070

> <MolNumber>
70

> <ConfNumber>
1

> <IC50>
0.6

$$$$
comp070
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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M  END
> <Name>
comp070

> <MolNumber>
70

> <ConfNumber>
2

> <IC50>
0.6

$$$$
comp070
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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M  END
> <Name>
comp070

> <MolNumber>
70

> <ConfNumber>
3

> <IC50>
0.6

$$$$
comp071
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
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 16 42  1  0
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 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp071

> <MolNumber>
71

> <ConfNumber>
1

> <IC50>
1.2

$$$$
comp071
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    4.6043   53.5480   43.1362 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6325   52.1917   43.4520 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.8132   53.9659   41.8207 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.8695   51.2470   42.4538 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.9298   36.9567   40.4206 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.3271   37.0957   39.1761 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2664   53.4153   39.4748 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.4098   39.5065   39.4163 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.4970   52.4292   38.5276 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0533   53.0282   40.8029 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0810   51.6560   41.1267 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.0194   39.3925   40.6752 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.5305   51.1074   38.8005 N   0  0  0  0  0  0  0  0  0 26  0  0
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    3.0597   36.2171   38.5972 H   0  0  0  0  0  0  0  0  0 38  0  0
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    3.1837   40.4732   38.9760 H   0  0  0  0  0  0  0  0  0 40  0  0
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    3.7512   41.9050   40.1834 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3 10  1  0
  4 11  1  0
  5  6  2  0
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  6 14  1  0
  7  9  2  0
  7 10  1  0
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 25 56  1  0
 29 57  1  0
M  END
> <Name>
comp071

> <MolNumber>
71

> <ConfNumber>
2

> <IC50>
1.2

$$$$
comp072
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    5.3358   38.9761   41.1095 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9754   37.9142   40.1827 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2844   53.9948   40.8948 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.9369   40.2242   40.8814 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.2443   38.1917   39.1073 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.6056   53.8449   42.0266 C   0  0  0  0  0  0  0  0  0  6  0  0
    6.3128   53.0409   38.8243 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.3254   51.4830   41.6174 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.5912   52.0081   38.0391 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5340   52.8463   40.0246 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0730   51.6330   40.3331 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.1121   52.5338   42.4050 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.3948   50.4768   39.3660 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.6621   41.9514   39.4473 C   0  0  0  0  0  0  0  0  0 16  0  0
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    4.9025   42.7695   40.9532 H   0  0  0  0  0  0  0  0  0 60  0  0
  1  2  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  3 10  1  0
  4 12  1  0
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  6 14  1  0
  7  9  2  0
  7 10  1  0
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 18 31  2  0
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 25 29  1  0
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  1 34  1  0
  2 35  1  0
  3 36  1  0
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 26 58  1  0
 26 59  1  0
 30 60  1  0
M  END
> <Name>
comp072

> <MolNumber>
72

> <ConfNumber>
1

> <IC50>
1.3

$$$$
comp073
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    3.5113   36.9264   38.0386 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9392   53.9139   41.2918 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.0345   36.7563   39.3147 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8922   53.5435   42.6370 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.0764   51.2190   42.0095 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2208   52.2598   37.9968 C   0  0  0  0  0  0  0  0  0  8  0  0
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    5.1247   51.5802   40.6529 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.3209   39.1792   39.5457 C   0  0  0  0  0  0  0  0  0 11  0  0
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    5.3729   38.6608   42.1520 C   0  0  0  0  0  0  0  0  0 18  0  0
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    3.5469   40.6306   37.5670 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.9161   51.8479   44.2870 F   0  0  0  0  0  0  0  0  0 33  0  0
    3.1975   36.0645   37.4575 H   0  0  0  0  0  0  0  0  0 34  0  0
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    7.0465   49.4309   41.1462 H   0  0  0  0  0  0  0  0  0 43  0  0
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  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  9  1  0
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M  END
> <Name>
comp073

> <MolNumber>
73

> <ConfNumber>
1

> <IC50>
2.4

$$$$
comp073
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    4.4365   36.5299   40.3852 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.5108   53.7233   41.5421 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.1193   37.5369   39.4770 C   0  0  0  0  0  0  0  0  0  3  0  0
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    5.1491   53.2245   42.7948 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.5132   52.8869   40.4138 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  3  1  0
  1  4  2  0
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  2  9  1  0
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  1 34  1  0
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 26 58  1  0
 26 59  1  0
 30 60  1  0
M  END
> <Name>
comp073

> <MolNumber>
73

> <ConfNumber>
2

> <IC50>
2.4

$$$$
comp074
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.1137   53.4288   42.1792 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.8616   52.0674   42.3314 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.4322   53.9464   40.9225 C   0  0  0  0  0  0  0  0  0  3  0  0
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    5.8192   53.5933   38.5272 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.8687   52.6985   37.4693 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.5025   53.1050   39.8002 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2466   51.7272   39.9584 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3257   50.9222   38.8203 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.9321   40.5539   41.9196 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.2255   39.3017   39.9840 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  7  1  0
  4  8  1  0
  5  6  2  0
  5  7  1  0
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  7  8  2  0
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  1 32  1  0
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 10 38  1  0
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 24 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  0
M  END
> <Name>
comp074

> <MolNumber>
74

> <ConfNumber>
1

> <IC50>
7.6

$$$$
comp075
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    5.0554   53.8557   41.6017 C   0  0  0  0  0  0  0  0  0  1  0  0
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    5.1274   51.9469   43.0905 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9647   50.7035   39.5407 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0346   39.9501   40.4277 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.5498   40.3415   42.7687 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.1118   40.8355   41.4302 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.3823   38.5637   40.6707 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.6610   41.3031   43.9387 C   0  0  0  0  0  0  0  0  0 15  0  0
    6.2650   38.5267   44.2781 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.7561   39.6414   45.2091 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.9479   48.5624   39.0419 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.6868   48.6696   39.9156 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.1351   47.2077   39.7616 C   0  0  0  0  0  0  0  0  0 20  0  0
    3.8964   47.3119   40.5959 C   0  0  0  0  0  0  0  0  0 21  0  0
    3.8656   44.1935   40.0531 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.0537   45.1412   40.3906 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.3354   42.7328   39.9583 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.9584   51.1726   38.3559 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.7053   40.6409   45.2599 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.9442   49.3193   39.7079 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.8499   46.4862   39.7874 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.7725   42.2323   41.2396 N   0  0  0  0  0  0  0  0  0 29  0  0
    5.3163   37.7418   39.7502 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.7779   38.1687   41.8987 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.1999   51.4792   44.3436 F   0  0  0  0  0  0  0  0  0 32  0  0
    5.0526   54.9012   41.4224 H   0  0  0  0  0  0  0  0  0 33  0  0
    5.1673   54.0678   43.6632 H   0  0  0  0  0  0  0  0  0 34  0  0
    4.9476   54.4641   38.9327 H   0  0  0  0  0  0  0  0  0 35  0  0
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    4.9187   52.9134   37.1106 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.7298   40.2356   39.4571 H   0  0  0  0  0  0  0  0  0 38  0  0
    6.6105   41.8377   43.8026 H   0  0  0  0  0  0  0  0  0 39  0  0
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    6.8896   49.1280   39.0133 H   0  0  0  0  0  0  0  0  0 45  0  0
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    3.0822   44.2632   40.8172 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.1846   45.2364   41.4781 H   0  0  0  0  0  0  0  0  0 55  0  0
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    3.5031   42.1034   39.6137 H   0  0  0  0  0  0  0  0  0 58  0  0
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    4.7530   42.8458   42.0127 H   0  0  0  0  0  0  0  0  0 60  0  0
  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5 25  1  0
  6  7  2  0
  7  9  1  0
  8 32  1  0
  9 25  2  0
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 10 12  2  0
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 18 20  1  0
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 21 28  1  0
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 23 28  1  0
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  1 33  1  0
  2 34  1  0
  3 35  1  0
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  5 37  1  0
 10 38  1  0
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 26 59  1  0
 29 60  1  0
M  END
> <Name>
comp075

> <MolNumber>
75

> <ConfNumber>
1

> <IC50>
22.8

$$$$
comp075
  SciTegic12282321193D

 60 64  0  0  0  0            999 V2000
    4.9892   54.2287   41.7767 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7157   53.7840   43.0008 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.4964   53.7555   39.3526 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7448   51.4829   42.2422 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.6936   52.8761   38.3747 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1684   53.2819   40.6821 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0478   51.9755   40.8952 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.5900   52.3445   43.2450 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2604   51.0491   39.7743 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1613   40.7034   42.8819 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6267   39.3562   40.9330 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7459   40.6818   41.6083 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.4686   39.4562   43.5543 C   0  0  0  0  0  0  0  0  0 14  0  0
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    4.8461   36.8996   40.9332 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.9555   36.9283   39.6858 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.2831   48.8000   40.3787 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.5747   51.4976   38.6236 N   0  0  0  0  0  0  0  0  0 25  0  0
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    4.4288   41.9011   40.8906 N   0  0  0  0  0  0  0  0  0 29  0  0
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    4.5912   54.4707   43.7991 H   0  0  0  0  0  0  0  0  0 34  0  0
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    5.2682   41.6090   43.4157 H   0  0  0  0  0  0  0  0  0 38  0  0
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    4.8466   48.5557   38.2381 H   0  0  0  0  0  0  0  0  0 47  0  0
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    4.6603   44.3374   39.6903 H   0  0  0  0  0  0  0  0  0 53  0  0
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    4.2097   41.8653   39.9287 H   0  0  0  0  0  0  0  0  0 60  0  0
  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
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  6  7  2  0
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 24 58  1  0
 26 59  1  0
 29 60  1  0
M  END
> <Name>
comp075

> <MolNumber>
75

> <ConfNumber>
2

> <IC50>
22.8

$$$$
comp076
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
    4.8092   54.0555   41.7323 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6110   53.5901   43.0334 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2565   53.5917   39.3666 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.8954   51.3169   42.2699 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.4921   52.6415   38.3846 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.6540   52.2239   43.3015 C   0  0  0  0  0  0  0  0  0  8  0  0
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    5.3224   40.4121   42.2701 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.2610   39.4182   40.3544 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  2  0
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  9 25  2  0
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 10 12  2  0
 10 14  1  0
 11 12  1  0
 11 13  2  0
 11 15  1  0
 12 28  1  0
 13 16  1  0
 13 30  1  0
 14 29  2  0
 14 30  1  0
 15 31  1  0
 16 21  1  0
 17 19  1  0
 17 26  1  0
 20 18  1  0
 18 26  1  0
 19 27  1  0
 20 27  1  0
 21 31  1  0
 22 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
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 21 51  1  0
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 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 28 59  1  0
M  END
> <Name>
comp076

> <MolNumber>
76

> <ConfNumber>
1

> <IC50>
6.3

$$$$
comp077
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.4491   53.4334   41.1058 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.4917   52.9631   42.4194 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1911   52.9882   38.7085 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.1150   50.7117   41.6318 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9793   52.0514   37.7085 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2389   52.5477   40.0363 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0705   51.1738   40.3061 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.3249   51.6053   42.6818 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8635   50.3241   39.2176 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.7507   40.2869   42.9298 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.9459   38.7846   41.2007 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.1973   40.1390   41.7146 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3411   37.7360   41.9534 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.1367   39.1399   43.7627 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.2626   38.6805   39.8559 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.2246   36.2825   41.5850 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.5107   47.8772   38.7278 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.3483   48.4752   39.7930 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.6046   46.7214   39.5415 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.5873   47.1873   40.7622 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.9796   36.0285   40.1110 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.6431   43.6457   40.4969 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.6232   45.0420   41.1154 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.1415   42.5581   41.4460 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.8140   50.7298   37.9288 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.6923   48.9541   39.4463 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.3288   46.0862   40.1349 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.8829   41.2374   40.9536 N   0  0  0  0  0  0  0  0  0 28  0  0
    6.6232   39.3030   44.8762 O   0  0  0  0  0  0  0  0  0 29  0  0
    2.4900   36.8092   40.3515 O   0  0  0  0  0  0  0  0  0 30  0  0
    3.5831   36.8873   38.0809 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.9381   37.9061   43.2263 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.3671   51.1578   43.9438 F   0  0  0  0  0  0  0  0  0 33  0  0
    3.6548   37.0464   39.5207 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.5814   54.4980   40.9243 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.6543   53.6576   43.2383 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3154   54.0361   38.4529 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.9899   49.6597   41.8761 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.9361   52.3541   36.6670 H   0  0  0  0  0  0  0  0  0 39  0  0
    5.9490   41.2721   43.3417 H   0  0  0  0  0  0  0  0  0 40  0  0
    3.3809   39.3278   39.7967 H   0  0  0  0  0  0  0  0  0 41  0  0
    4.9607   38.9434   39.0542 H   0  0  0  0  0  0  0  0  0 42  0  0
    6.1420   35.7568   41.8766 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.4103   35.8465   42.1772 H   0  0  0  0  0  0  0  0  0 44  0  0
    6.4896   48.2679   38.4231 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.9532   47.6281   37.8151 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.7992   48.2167   38.8778 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.7863   49.2654   40.3062 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.1581   46.0015   38.9313 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.2443   47.0044   40.3847 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.0639   47.4840   41.7030 H   0  0  0  0  0  0  0  0  0 51  0  0
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    5.8652   36.2610   39.5100 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.7050   34.9847   39.9321 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.2804   43.6676   39.6044 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.6315   43.3825   40.1640 H   0  0  0  0  0  0  0  0  0 56  0  0
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    4.4790   41.0592   40.0694 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5 25  1  0
  6  7  2  0
  7  9  1  0
  8 33  1  0
  9 25  2  0
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 10 12  2  0
 10 14  1  0
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 12 28  1  0
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 16 21  1  0
 17 19  1  0
 17 26  1  0
 20 18  1  0
 18 26  1  0
 19 27  1  0
 20 27  1  0
 21 34  1  0
 22 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 30 34  2  0
 31 34  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
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 17 45  1  0
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 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
M  END
> <Name>
comp077

> <MolNumber>
77

> <ConfNumber>
1

> <IC50>
2.9

$$$$
comp077
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    4.8206   53.4734   42.1673 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.5475   53.0066   43.4542 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.3350   53.0094   39.8154 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7416   50.7291   42.6758 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.5585   52.0577   38.8322 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0584   52.5728   41.1162 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0175   51.1875   41.3770 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.5080   51.6375   43.7079 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2587   50.3231   40.3073 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.0721   41.5865   38.2633 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.9413   39.4773   39.0943 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.7680   40.9329   39.2085 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.3368   38.8444   38.0666 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.4552   40.8960   37.1228 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.7876   38.8054   40.1519 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.3468   37.3634   37.8044 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.3948   48.1648   41.1425 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.4520   48.1121   39.5961 C   0  0  0  0  0  0  0  0  0 18  0  0
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    4.1183   43.0276   40.3986 C   0  0  0  0  0  0  0  0  0 24  0  0
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    1.8408   41.5192   36.2641 O   0  0  0  0  0  0  0  0  0 29  0  0
    6.2652   37.2256   38.6651 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.5086   36.4175   40.9303 O   0  0  0  0  0  0  0  0  0 31  0  0
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    4.2461   51.1936   44.9444 F   0  0  0  0  0  0  0  0  0 33  0  0
    5.2574   37.1525   39.7055 S   0  0  0  0  0  0  0  0  0 34  0  0
    4.8460   54.5469   41.9922 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.3646   53.7125   44.2590 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3767   54.0657   39.5675 H   0  0  0  0  0  0  0  0  0 37  0  0
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    3.3435   46.2716   39.7557 H   0  0  0  0  0  0  0  0  0 52  0  0
    2.9983   36.5251   39.7773 H   0  0  0  0  0  0  0  0  0 53  0  0
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    4.6585   42.9601   42.4833 H   0  0  0  0  0  0  0  0  0 55  0  0
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    3.0426   43.2256   40.4343 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.7994   41.0713   40.9367 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5 25  1  0
  6  7  2  0
  7  9  1  0
  8 33  1  0
  9 25  2  0
  9 26  1  0
 10 12  2  0
 10 14  1  0
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 11 13  2  0
 11 15  1  0
 12 28  1  0
 13 16  1  0
 13 32  1  0
 14 29  2  0
 14 32  1  0
 15 34  1  0
 16 21  1  0
 17 19  1  0
 17 26  1  0
 20 18  1  0
 18 26  1  0
 19 27  1  0
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 21 34  1  0
 22 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 30 34  2  0
 31 34  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
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 17 45  1  0
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 18 48  1  0
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 19 50  1  0
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 21 53  1  0
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 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
M  END
> <Name>
comp077

> <MolNumber>
77

> <ConfNumber>
2

> <IC50>
2.9

$$$$
comp078
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
    4.9500   54.3729   41.9309 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6527   53.8722   43.1996 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.4642   53.9719   39.5673 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7755   51.6171   42.3449 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.6622   53.0471   38.5534 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1644   53.5010   40.8509 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0754   52.1099   41.0641 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.5656   52.4975   43.4061 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2945   51.2746   39.9669 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8740   40.7929   41.7012 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.0188   39.9703   39.5876 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.2676   41.0651   40.5337 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.3576   38.7184   39.9572 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.2810   39.4315   42.0780 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.3975   40.3192   38.2531 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.1214   37.4737   39.1464 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.3306   49.0595   40.7830 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.4637   49.1111   39.1458 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.7825   47.9021   41.3883 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.8457   47.8461   39.9662 C   0  0  0  0  0  0  0  0  0 20  0  0
    3.0823   37.6119   38.0434 C   0  0  0  0  0  0  0  0  0 21  0  0
    3.6913   44.7724   40.5983 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.2106   45.9554   41.4128 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.0976   43.4116   41.1597 C   0  0  0  0  0  0  0  0  0 24  0  0
    5.5850   51.7096   38.7200 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.2147   49.8882   40.1399 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.8528   46.9716   40.5801 N   0  0  0  0  0  0  0  0  0 27  0  0
    3.8707   42.3434   40.2315 N   0  0  0  0  0  0  0  0  0 28  0  0
    5.8501   39.2151   43.1422 O   0  0  0  0  0  0  0  0  0 29  0  0
    4.9812   38.4396   41.1961 O   0  0  0  0  0  0  0  0  0 30  0  0
    4.2809   52.0210   44.6253 F   0  0  0  0  0  0  0  0  0 31  0  0
    3.4958   39.0205   36.9912 S   0  0  0  0  0  0  0  0  0 32  0  0
    5.0125   55.4503   41.7925 H   0  0  0  0  0  0  0  0  0 33  0  0
    4.4883   54.5562   44.0269 H   0  0  0  0  0  0  0  0  0 34  0  0
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    4.6998   50.5514   42.5452 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.8965   53.3731   37.5450 H   0  0  0  0  0  0  0  0  0 37  0  0
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    6.9194   49.6698   41.4792 H   0  0  0  0  0  0  0  0  0 43  0  0
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  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
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  5 25  1  0
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M  END
> <Name>
comp078

> <MolNumber>
78

> <ConfNumber>
1

> <IC50>
1.3

$$$$
comp078
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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    4.9870   53.4733   42.4699 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.3102   53.0697   38.7829 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0203   51.1218   41.9223 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3825   52.0136   37.8875 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1878   52.7809   40.1470 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1428   51.4326   40.5579 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9429   52.1404   42.8718 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.2241   50.4536   39.5656 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.7860   41.2465   39.2668 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1928   39.4857   40.1589 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7821   40.8938   40.0964 C   0  0  0  0  0  0  0  0  0 12  0  0
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    3.1025   40.2752   38.4004 C   0  0  0  0  0  0  0  0  0 14  0  0
    6.2694   39.1086   41.1526 C   0  0  0  0  0  0  0  0  0 15  0  0
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    4.1306   36.5664   39.7066 H   0  0  0  0  0  0  0  0  0 41  0  0
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    7.2737   48.6368   39.5387 H   0  0  0  0  0  0  0  0  0 43  0  0
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  1  2  2  0
  1  6  1  0
  2  8  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
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  5 25  1  0
  6  7  2  0
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  1 33  1  0
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 24 58  1  0
 28 59  1  0
M  END
> <Name>
comp078

> <MolNumber>
78

> <ConfNumber>
2

> <IC50>
1.3

$$$$
comp080
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
    5.1290   53.1329   42.1020 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0213   51.7674   42.3547 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.1386   39.2348   36.5482 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.9392   37.8948   36.8749 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3622   53.5893   40.8036 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1463   50.8519   41.3100 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.6523   40.1281   37.4969 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.2568   37.4418   38.1501 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.7249   53.1075   38.4270 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.8399   52.1492   37.4315 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.4908   52.6815   39.7396 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.3812   51.2998   39.9994 C   0  0  0  0  0  0  0  0  0 12  0  0
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    3.7687   38.3442   39.0848 C   0  0  0  0  0  0  0  0  0 14  0  0
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    4.6231   38.6068   41.3617 C   0  0  0  0  0  0  0  0  0 18  0  0
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    6.1537   46.9778   40.2420 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.0854   46.9755   39.0179 C   0  0  0  0  0  0  0  0  0 22  0  0
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  1  2  1  0
  1  5  2  0
  2  6  2  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
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 10 26  2  0
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 25 31  1  0
  1 32  1  0
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 25 55  1  0
 25 56  1  0
M  END
> <Name>
comp080

> <MolNumber>
80

> <ConfNumber>
1

> <IC50>
6.2

$$$$
comp080
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
    5.2580   53.4751   43.0866 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.2851   52.1011   43.3137 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.6024   42.8773   45.7093 C   0  0  0  0  0  0  0  0  0  3  0  0
    6.0197   41.7356   46.3908 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.1875   53.9688   41.7827 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2417   51.2145   42.2381 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2982   42.8176   44.3434 C   0  0  0  0  0  0  0  0  0  7  0  0
    6.1301   40.5286   45.7100 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0722   53.5539   39.3690 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0318   52.6230   38.3421 C   0  0  0  0  0  0  0  0  0 10  0  0
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M  END
> <Name>
comp080

> <MolNumber>
80

> <ConfNumber>
2

> <IC50>
6.2

$$$$
comp081
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
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M  END
> <Name>
comp081

> <MolNumber>
81

> <ConfNumber>
1

> <IC50>
1.1

$$$$
comp081
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
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M  END
> <Name>
comp081

> <MolNumber>
81

> <ConfNumber>
2

> <IC50>
1.1

$$$$
comp081
  SciTegic12282321193D

 56 60  0  0  0  0            999 V2000
    5.3431   39.3572   43.6307 C   0  0  0  0  0  0  0  0  0  1  0  0
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    4.3299   37.5217   42.4521 C   0  0  0  0  0  0  0  0  0  5  0  0
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  1  2  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  3 10  1  0
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  7  9  1  0
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 29 56  1  0
M  END
> <Name>
comp081

> <MolNumber>
81

> <ConfNumber>
3

> <IC50>
1.1

$$$$
comp082
  SciTegic12282321193D

 58 63  0  0  0  0            999 V2000
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    4.8880   54.0570   42.8707 C   0  0  0  0  0  0  0  0  0  8  0  0
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  1  2  2  0
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  2  7  1  0
  3  4  2  0
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M  END
> <Name>
comp082

> <MolNumber>
82

> <ConfNumber>
1

> <IC50>
1.1

$$$$
comp082
  SciTegic12282321193D

 58 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp082

> <MolNumber>
82

> <ConfNumber>
2

> <IC50>
1.1

$$$$
comp083
  SciTegic12282321193D

 58 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp083

> <MolNumber>
83

> <ConfNumber>
1

> <IC50>
2.1

$$$$
comp083
  SciTegic12282321193D

 58 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp083

> <MolNumber>
83

> <ConfNumber>
2

> <IC50>
2.1

$$$$
comp084
  SciTegic12282321193D

 58 62  0  0  0  0            999 V2000
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M  END
> <Name>
comp084

> <MolNumber>
84

> <ConfNumber>
1

> <IC50>
1.1

$$$$
comp084
  SciTegic12282321193D

 58 62  0  0  0  0            999 V2000
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M  END
> <Name>
comp084

> <MolNumber>
84

> <ConfNumber>
2

> <IC50>
1.1

$$$$
comp085
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp085

> <MolNumber>
85

> <ConfNumber>
1

> <IC50>
2.8

$$$$
comp085
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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    4.0473   44.8568   40.1925 C   0  0  0  0  0  0  0  0  0 25  0  0
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  1  2  1  0
  1  4  2  0
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M  END
> <Name>
comp085

> <MolNumber>
85

> <ConfNumber>
2

> <IC50>
2.8

$$$$
comp086
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    5.0220   52.1786   43.1851 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0475   51.3194   42.0966 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.9690   39.1702   44.5629 C   0  0  0  0  0  0  0  0  0  3  0  0
    6.7892   39.9884   45.3302 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.4332   53.7252   39.3524 C   0  0  0  0  0  0  0  0  0  5  0  0
    6.6004   41.7312   43.6559 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1372   53.5320   42.9337 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.4553   52.8407   38.2826 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1864   51.8388   40.8021 C   0  0  0  0  0  0  0  0  0  9  0  0
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    5.2969   53.2315   40.6427 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.4737   39.6469   43.3466 C   0  0  0  0  0  0  0  0  0 12  0  0
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  1  2  2  0
  1  7  1  0
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 29 56  1  0
 32 57  1  0
M  END
> <Name>
comp086

> <MolNumber>
86

> <ConfNumber>
1

> <IC50>
0.15

$$$$
comp086
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    5.5774   51.9421   42.4074 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.4286   50.9316   41.4691 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.4716   36.5118   39.1324 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8582   36.7380   37.9061 C   0  0  0  0  0  0  0  0  0  4  0  0
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    3.2737   39.1140   38.1476 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4903   53.2464   41.9611 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.7523   51.8816   37.5108 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1993   51.2570   40.1251 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.8977   38.9116   39.3883 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1257   52.6138   39.7631 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.9799   37.5959   39.8524 C   0  0  0  0  0  0  0  0  0 12  0  0
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    4.4632   39.9916   40.2190 C   0  0  0  0  0  0  0  0  0 16  0  0
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  1  2  2  0
  1  7  1  0
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  3  4  2  0
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 24 55  1  0
 29 56  1  0
 32 57  1  0
M  END
> <Name>
comp086

> <MolNumber>
86

> <ConfNumber>
2

> <IC50>
0.15

$$$$
comp087
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    6.1754   49.3293   37.5621 N   0  0  0  0  0  0  0  0  0  5  0  0
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    5.3989   52.2615   41.4038 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5581   50.9812   40.8706 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.7012   48.3241   39.6393 N   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  2  0
  1 36  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
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 10  3  1  0
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 30 58  1  0
 33 59  1  0
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 35 61  1  0
 35 62  1  0
 20 63  1  0
M  CHG  1  20   1
M  END
> <Name>
comp087

> <MolNumber>
87

> <ConfNumber>
1

> <IC50>
0.04

$$$$
comp087
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.7088   50.9615   37.3154 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7371   51.3294   38.6621 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.9629   48.6412   37.9132 N   0  0  0  0  0  0  0  0  0  5  0  0
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  1  2  2  0
  1 36  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  6  1  1  0
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  7  8  2  0
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 10  3  1  0
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 18 51  1  0
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 35 61  1  0
 35 62  1  0
 20 63  1  0
M  CHG  1  20   1
M  END
> <Name>
comp087

> <MolNumber>
87

> <ConfNumber>
2

> <IC50>
0.04

$$$$
comp088
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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M  END
> <Name>
comp088

> <MolNumber>
88

> <ConfNumber>
1

> <IC50>
1.5

$$$$
comp089
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
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M  END
> <Name>
comp089

> <MolNumber>
89

> <ConfNumber>
1

> <IC50>
0.4

$$$$
comp090
  SciTegic12282321193D

 57 61  0  0  0  0            999 V2000
    5.4001   54.2035   41.0243 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.8458   37.7258   39.8504 C   0  0  0  0  0  0  0  0  0  2  0  0
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 29 56  1  0
 32 57  1  0
M  END
> <Name>
comp090

> <MolNumber>
90

> <ConfNumber>
1

> <IC50>
0.1

$$$$
comp098
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.4753   49.7946   40.2316 C   0  0  0  0  0  0  0  0  0 10  0  0
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    4.4435   39.8182   40.2720 C   0  0  0  0  0  0  0  0  0 14  0  0
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    4.9785   45.5579   40.0028 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.7029   35.7222   42.1492 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.5706   35.0907   41.3606 C   0  0  0  0  0  0  0  0  0 21  0  0
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    6.2891   46.1388   40.5873 C   0  0  0  0  0  0  0  0  0 23  0  0
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    5.2848   52.4927   39.5789 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.0141   39.2118   39.1416 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.5735   48.4118   40.5156 N   0  0  0  0  0  0  0  0  0 28  0  0
    5.6336   41.8857   40.8285 N   0  3  0  0  0  0  0  0  0 29  0  0
    7.4909   47.7508   39.3225 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.4032   37.0904   42.4427 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.4276   35.7343   40.0907 O   0  0  0  0  0  0  0  0  0 32  0  0
    6.1470   46.3053   41.9938 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.3292   51.0200   44.9074 O   0  0  0  0  0  0  0  0  0 34  0  0
    5.1406   54.1232   41.6219 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.1583   53.4834   43.9909 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.5254   49.4619   38.0915 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.4752   49.3549   42.9119 H   0  0  0  0  0  0  0  0  0 38  0  0
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    7.1785   43.7802   41.8901 H   0  0  0  0  0  0  0  0  0 45  0  0
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    4.1384   46.2175   40.2462 H   0  0  0  0  0  0  0  0  0 47  0  0
    8.3856   45.6346   40.7282 H   0  0  0  0  0  0  0  0  0 48  0  0
    7.6710   45.2023   39.1991 H   0  0  0  0  0  0  0  0  0 49  0  0
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    4.2843   41.7091   39.2658 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.5732   41.6907   40.8801 H   0  0  0  0  0  0  0  0  0 59  0  0
    4.8499   48.0399   41.1272 H   0  0  0  0  0  0  0  0  0 60  0  0
    6.4500   41.2255   40.6223 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.9806   46.6845   42.3123 H   0  0  0  0  0  0  0  0  0 62  0  0
    5.5250   41.9996   41.8869 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  1  0
  1  9  2  0
  2 13  2  0
  3  6  1  0
  3 10  2  0
  4  8  2  0
  4 13  1  0
  5 11  2  0
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  6 26  2  0
  7 12  2  0
  7 27  1  0
  8  9  1  0
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 13 34  1  0
 14 25  1  0
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 15 23  1  0
 15 28  1  0
 15 30  2  0
 18 16  1  0
 16 22  1  0
 17 19  1  0
 17 22  1  0
 18 23  1  0
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 22 29  1  0
 23 33  1  0
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 25 29  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 16 42  1  0
 16 43  1  0
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 25 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 33 62  1  0
 29 63  1  0
M  CHG  1  29   1
M  END
> <Name>
comp098

> <MolNumber>
98

> <ConfNumber>
1

> <IC50>
0.022

$$$$
comp099
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    6.0210   52.8828   37.9778 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.6934   53.6819   39.0693 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1289   53.8850   41.4446 C   0  0  0  0  0  0  0  0  0  3  0  0
    6.1169   51.5062   38.1398 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9048   53.2842   42.6750 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.8741   40.4340   42.3957 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.3423   39.0335   40.1071 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.4603   53.1042   40.3290 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.5560   51.7073   40.5008 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.8850   50.9321   39.3921 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8975   39.0444   42.4231 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.6067   38.3251   41.2674 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.0215   51.9109   42.7454 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.5867   41.0492   41.1875 C   0  0  0  0  0  0  0  0  0 14  0  0
    6.5906   48.8091   40.5407 C   0  0  0  0  0  0  0  0  0 15  0  0
    7.3559   45.0770   41.0384 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.9668   45.3070   40.2453 C   0  0  0  0  0  0  0  0  0 17  0  0
    7.4560   46.5617   41.2357 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.5356   37.0595   43.4388 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.5285   36.3848   42.5259 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.9113   44.5303   41.1695 C   0  0  0  0  0  0  0  0  0 22  0  0
    6.4975   47.3316   40.2948 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.7890   51.2219   44.0484 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.5615   42.5486   41.1146 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.3254   40.3837   40.0391 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.3390   51.1216   41.6937 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.9939   49.5264   39.5115 N   0  0  0  0  0  0  0  0  0 28  0  0
    5.8796   43.1028   40.8527 N   0  3  0  0  0  0  0  0  0 29  0  0
    7.1372   49.2449   41.5487 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.2030   38.4403   43.6139 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.5771   36.9613   41.2172 O   0  0  0  0  0  0  0  0  0 32  0  0
    6.9175   47.1576   38.9459 O   0  0  0  0  0  0  0  0  0 33  0  0
    6.2005   53.3328   37.0061 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.6209   54.7585   38.9319 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.0440   54.9660   41.3602 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.3729   50.8857   37.2846 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.6481   53.8823   43.5424 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.0853   41.0142   43.2881 H   0  0  0  0  0  0  0  0  0 39  0  0
    4.1206   38.5247   39.1744 H   0  0  0  0  0  0  0  0  0 40  0  0
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    3.9398   44.9972   40.4443 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.1749   45.0721   39.2010 H   0  0  0  0  0  0  0  0  0 44  0  0
    7.2176   46.7996   42.2783 H   0  0  0  0  0  0  0  0  0 45  0  0
    8.4835   46.9112   41.0868 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.4013   47.3788   39.7722 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.6857   47.1028   41.4689 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.5288   36.5872   44.4262 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.5536   36.9936   43.0355 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.7579   35.3190   42.4295 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.5064   36.4808   42.9122 H   0  0  0  0  0  0  0  0  0 52  0  0
    5.5753   44.6416   42.1971 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.6974   51.2502   44.6620 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.9744   51.6970   44.6097 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.5024   50.1731   43.8980 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.8896   42.8850   40.3174 H   0  0  0  0  0  0  0  0  0 57  0  0
    4.1964   42.9815   42.0518 H   0  0  0  0  0  0  0  0  0 58  0  0
    5.5831   48.9910   38.7495 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.1187   42.9670   39.8186 H   0  0  0  0  0  0  0  0  0 60  0  0
    7.8266   47.4911   38.8949 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.6013   42.5928   41.4560 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  4  1  0
  2  8  1  0
  3  5  1  0
  3  8  2  0
  4 10  2  0
  5 13  2  0
  6 11  2  0
  6 14  1  0
  7 12  2  0
  7 26  1  0
  8  9  1  0
  9 10  1  0
  9 27  2  0
 10 28  1  0
 11 12  1  0
 11 31  1  0
 12 32  1  0
 13 24  1  0
 13 27  1  0
 14 25  1  0
 14 26  2  0
 15 23  1  0
 15 28  1  0
 15 30  2  0
 18 16  1  0
 16 22  1  0
 17 19  1  0
 17 22  1  0
 18 23  1  0
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 21 20  1  0
 20 31  1  0
 21 32  1  0
 22 29  1  0
 23 33  1  0
 25 29  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 16 41  1  0
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 17 43  1  0
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 18 45  1  0
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 29 60  1  0
 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp099

> <MolNumber>
99

> <ConfNumber>
1

> <IC50>
0.111

$$$$
comp099
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.1626   52.0875   37.5206 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0231   53.1581   38.3990 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.7717   53.9930   40.6884 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.1925   50.7909   38.0191 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.6654   53.7384   42.0481 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.0242   39.6025   39.5669 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.9835   38.9114   42.0335 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9130   52.9337   39.7818 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9427   51.6200   40.2949 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0829   50.5680   39.3938 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.0361   38.2652   39.9462 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5428   37.9041   41.1913 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.7048   52.4204   42.4555 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.4987   40.5338   40.4771 C   0  0  0  0  0  0  0  0  0 14  0  0
    6.1843   48.3427   39.7931 C   0  0  0  0  0  0  0  0  0 15  0  0
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    4.7440   55.0227   40.3391 H   0  0  0  0  0  0  0  0  0 36  0  0
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    3.8744   44.3756   39.3010 H   0  0  0  0  0  0  0  0  0 42  0  0
    7.6130   44.2246   41.3951 H   0  0  0  0  0  0  0  0  0 43  0  0
    6.2646   44.9310   42.2666 H   0  0  0  0  0  0  0  0  0 44  0  0
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    3.9502   46.8464   39.2901 H   0  0  0  0  0  0  0  0  0 46  0  0
    7.7333   46.7388   41.3606 H   0  0  0  0  0  0  0  0  0 47  0  0
    7.6602   46.0575   39.7587 H   0  0  0  0  0  0  0  0  0 48  0  0
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M  CHG  1  29   1
M  END
> <Name>
comp099

> <MolNumber>
99

> <ConfNumber>
2

> <IC50>
0.111

$$$$
comp100
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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  1  2  2  0
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  3  5  1  0
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M  CHG  1  29   1
M  END
> <Name>
comp100

> <MolNumber>
100

> <ConfNumber>
1

> <IC50>
0.16

$$$$
comp100
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.8578   52.6840   38.3014 C   0  0  0  0  0  0  0  0  0  1  0  0
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  1  2  2  0
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  3  5  1  0
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 29 60  1  0
 29 61  1  0
M  CHG  1  29   1
M  END
> <Name>
comp100

> <MolNumber>
100

> <ConfNumber>
2

> <IC50>
0.16

$$$$
comp100
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    7.4839   45.6318   40.1640 C   0  0  0  0  0  0  0  0  0 17  0  0
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    4.8317   51.4264   44.1957 C   0  0  0  0  0  0  0  0  0 24  0  0
    5.2896   41.2506   40.0318 C   0  0  0  0  0  0  0  0  0 25  0  0
    6.3862   39.1339   40.4970 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.1113   50.7882   41.8779 N   0  0  0  0  0  0  0  0  0 27  0  0
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    5.9432   42.2158   40.9005 N   0  3  0  0  0  0  0  0  0 29  0  0
    7.2584   47.8974   38.7139 O   0  0  0  0  0  0  0  0  0 30  0  0
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    5.0892   53.7083   38.3556 H   0  0  0  0  0  0  0  0  0 34  0  0
    4.7915   54.4681   40.7235 H   0  0  0  0  0  0  0  0  0 35  0  0
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    4.1622   52.1020   44.7429 H   0  0  0  0  0  0  0  0  0 55  0  0
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    5.8240   41.2413   39.0755 H   0  0  0  0  0  0  0  0  0 57  0  0
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    5.3450   42.3626   41.7754 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  4  1  0
  2  8  1  0
  3  5  1  0
  3  8  2  0
  4 10  2  0
  5 13  2  0
  6 11  2  0
  6 14  1  0
  7 12  2  0
  7 26  1  0
  8  9  1  0
  9 10  1  0
  9 27  2  0
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 12 32  1  0
 13 24  1  0
 13 27  1  0
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 15 22  1  0
 15 28  1  0
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 16 22  1  0
 19 17  1  0
 17 22  1  0
 18 23  1  0
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 20 31  1  0
 21 32  1  0
 23 29  1  0
 25 29  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 16 40  1  0
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 24 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
M  CHG  1  29   1
M  END
> <Name>
comp100

> <MolNumber>
100

> <ConfNumber>
3

> <IC50>
0.16

$$$$
comp103
  SciTegic12282321193D

 65 69  0  0  0  0            999 V2000
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    4.6836   52.0131   38.6324 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.4824   49.6716   38.1293 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8148   52.4140   42.3206 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7883   38.7397   40.9065 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.1909   37.2319   39.2766 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.6972   51.7220   40.0071 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6023   50.3873   40.4536 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4958   49.3824   39.4960 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6672   37.3747   41.1398 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.8391   36.6052   40.3277 C   0  0  0  0  0  0  0  0  0 12  0  0
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    3.3154   42.8992   40.1193 C   0  0  2  0  0  0  0  0  0 22  0  0
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    0.6022   43.6464   42.5144 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.2009   40.7428   39.5451 C   0  0  0  0  0  0  0  0  0 26  0  0
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    3.6283   41.5530   40.6075 N   0  3  0  0  0  0  0  0  0 30  0  0
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    1.2867   43.0526   41.4219 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.5663   51.2172   36.6353 H   0  0  0  0  0  0  0  0  0 35  0  0
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    6.1893   35.1468   41.3471 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.1324   33.7424   41.7866 H   0  0  0  0  0  0  0  0  0 50  0  0
    3.3375   35.1368   42.5434 H   0  0  0  0  0  0  0  0  0 51  0  0
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    2.6724   42.7855   39.2331 H   0  0  0  0  0  0  0  0  0 53  0  0
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    1.3223   43.9295   43.2861 H   0  0  0  0  0  0  0  0  0 58  0  0
   -0.1229   42.9367   42.9203 H   0  0  0  0  0  0  0  0  0 59  0  0
    0.0785   44.5386   42.1631 H   0  0  0  0  0  0  0  0  0 60  0  0
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    2.7303   41.0888   40.9582 H   0  0  0  0  0  0  0  0  0 65  0  0
  1  2  2  0
  1  4  1  0
  2  8  1  0
  3  5  1  0
  3  8  2  0
  4 10  2  0
  5 13  2  0
  6 11  2  0
  6 14  1  0
  7 12  2  0
  7 27  1  0
  8  9  1  0
  9 10  1  0
  9 28  2  0
 10 29  1  0
 11 12  1  0
 11 32  1  0
 12 33  1  0
 13 24  1  0
 13 28  1  0
 14 26  1  0
 14 27  2  0
 15 21  1  0
 15 29  1  0
 15 31  2  0
 16 17  1  0
 16 21  1  0
 17 22  1  0
 21 18  1  0
 18 23  1  0
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 19 32  1  0
 20 33  1  0
 22 23  1  0
 22 30  1  0
 23 34  1  0
 25 34  1  0
 26 30  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 16 42  1  0
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 29 63  1  0
 30 64  1  0
 30 65  1  0
M  CHG  1  30   1
M  END
> <Name>
comp103

> <MolNumber>
103

> <ConfNumber>
1

> <IC50>
0.221

$$$$
comp103
  SciTegic12282321193D

 65 69  0  0  0  0            999 V2000
    4.9808   52.8439   37.8523 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0685   53.5161   39.0679 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.8073   51.4654   37.8420 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9800   52.7343   42.6958 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9330   40.0738   42.1013 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.7346   38.8934   39.9444 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9829   52.8091   40.2793 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.8070   51.4095   40.2764 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7221   50.7627   39.0465 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.7072   38.7023   42.1098 C   0  0  0  0  0  0  0  0  0 11  0  0
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    7.5334   45.7547   39.5771 H   0  0  0  0  0  0  0  0  0 58  0  0
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  1  2  2  0
  1  4  1  0
  2  8  1  0
  3  5  1  0
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  6 11  2  0
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  1 35  1  0
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 16 42  1  0
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 25 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
M  CHG  1  30   1
M  END
> <Name>
comp103

> <MolNumber>
103

> <ConfNumber>
2

> <IC50>
0.221

$$$$
comp103
  SciTegic12282321193D

 65 69  0  0  0  0            999 V2000
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    4.7578   52.5543   38.6555 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.7811   52.1589   40.0037 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6277   50.8002   40.3504 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4544   49.8775   39.3224 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1877   37.6623   41.3457 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.9433   37.1507   40.9892 C   0  0  0  0  0  0  0  0  0 12  0  0
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    4.7082   43.3062   39.6560 C   0  0  2  0  0  0  0  0  0 22  0  0
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    4.1539   41.9741   39.9148 N   0  3  0  0  0  0  0  0  0 30  0  0
    6.5037   47.7700   39.9743 O   0  0  0  0  0  0  0  0  0 31  0  0
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    3.4714   35.9466   41.4261 O   0  0  0  0  0  0  0  0  0 33  0  0
    3.2360   43.7093   37.7837 O   0  0  0  0  0  0  0  0  0 34  0  0
    4.5657   51.9195   36.6070 H   0  0  0  0  0  0  0  0  0 35  0  0
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    3.2473   41.8567   39.3586 H   0  0  0  0  0  0  0  0  0 65  0  0
  1  2  2  0
  1  4  1  0
  2  8  1  0
  3  5  1  0
  3  8  2  0
  4 10  2  0
  5 13  2  0
  6 11  2  0
  6 14  1  0
  7 12  2  0
  7 27  1  0
  8  9  1  0
  9 10  1  0
  9 28  2  0
 10 29  1  0
 11 12  1  0
 11 32  1  0
 12 33  1  0
 13 24  1  0
 13 28  1  0
 14 26  1  0
 14 27  2  0
 15 21  1  0
 15 29  1  0
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 17 16  1  0
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 17 22  1  0
 21 18  1  0
 18 23  1  0
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 22 23  1  0
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 23 34  1  0
 25 34  1  0
 26 30  1  0
  1 35  1  0
  2 36  1  0
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 16 42  1  0
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 25 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
M  CHG  1  30   1
M  END
> <Name>
comp103

> <MolNumber>
103

> <ConfNumber>
3

> <IC50>
0.221

$$$$
comp104
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    5.6196   50.6075   39.6631 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.8298   49.1432   40.0886 C   0  0  2  0  0  0  0  0  0  2  0  0
    4.7104   48.1363   39.6479 C   0  0  1  0  0  0  0  0  0  3  0  0
    4.7622   46.7461   40.3814 C   0  0  2  0  0  0  0  0  0  4  0  0
    5.3810   51.6674   40.5500 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2989   52.9887   40.0171 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4241   53.2854   38.7082 N   0  0  0  0  0  0  0  0  0  7  0  0
    5.6203   52.2358   37.8794 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.7208   50.9194   38.3051 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.2459   51.4242   41.8699 N   0  0  0  0  0  0  0  0  0 10  0  0
    4.9940   52.4602   42.6987 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.7839   52.2104   44.0377 O   0  0  0  0  0  0  0  0  0 14  0  0
    4.6788   50.8208   44.3512 C   0  0  0  0  0  0  0  0  0 15  0  0
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    3.5483   42.0985   40.7164 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  1  0
  1  5  2  0
  2  3  1  0
  2 17  1  0
  2 36  1  0
  3  4  1  0
  3 18  1  0
  3 37  1  0
 19  4  1  0
  4 23  1  0
  4 38  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 39  1  0
  9  1  1  0
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 10 11  2  0
 11 12  1  0
 11 14  1  0
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 12 40  1  0
 13  6  1  0
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 17 45  1  0
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 19 20  1  0
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 20 50  1  0
 21 22  1  0
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 21 51  1  0
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 24 25  1  0
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 25 55  1  0
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 26 27  2  0
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 30 58  1  0
 31 26  1  0
 32 33  1  0
 33 34  1  0
 33 59  1  0
 33 60  1  0
 34 35  1  0
 34 61  1  0
 34 62  1  0
 35 29  1  0
 24 63  1  0
M  CHG  1  24   1
M  END
> <Name>
comp104

> <MolNumber>
104

> <ConfNumber>
1

> <IC50>
8

$$$$
comp104
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.6149   50.6690   39.6033 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.3814   49.1500   39.6908 C   0  0  2  0  0  0  0  0  0  2  0  0
    5.6434   48.2834   40.0332 C   0  0  1  0  0  0  0  0  0  3  0  0
    5.4272   46.7331   39.8808 C   0  0  2  0  0  0  0  0  0  4  0  0
    4.7674   51.5156   40.7109 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0719   52.8896   40.4741 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2115   53.4329   39.2484 N   0  0  0  0  0  0  0  0  0  7  0  0
    5.0252   52.5946   38.2046 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7337   51.2449   38.3361 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  2  1  0
  1  5  2  0
  2  3  1  0
  2 17  1  0
  2 36  1  0
  3  4  1  0
  3 18  1  0
  3 37  1  0
 19  4  1  0
  4 23  1  0
  4 38  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
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 10 11  2  0
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 13  6  1  0
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 20 21  1  0
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 26 27  2  0
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 33 60  1  0
 34 35  1  0
 34 61  1  0
 34 62  1  0
 35 29  1  0
 24 63  1  0
M  CHG  1  24   1
M  END
> <Name>
comp104

> <MolNumber>
104

> <ConfNumber>
2

> <IC50>
8

$$$$
comp104
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    5.0000   51.4461   41.0148 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7220   52.8211   40.7522 C   0  0  0  0  0  0  0  0  0  6  0  0
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    4.8101   52.4922   38.4886 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0906   51.1428   38.6454 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0737   50.9641   42.2725 N   0  0  0  0  0  0  0  0  0 10  0  0
    4.8451   51.8044   43.3045 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.5356   53.6530   41.8480 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.8483   51.3038   44.5886 O   0  0  0  0  0  0  0  0  0 14  0  0
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  1  2  1  0
  1  5  2  0
  2  3  1  0
  2 17  1  0
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  3  4  1  0
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  5  6  1  0
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  6  7  2  0
  7  8  1  0
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  9  1  1  0
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 10 11  2  0
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 12 40  1  0
 13  6  1  0
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 26 27  2  0
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 30 58  1  0
 31 26  1  0
 32 33  1  0
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 34 62  1  0
 35 29  1  0
 24 63  1  0
M  CHG  1  24   1
M  END
> <Name>
comp104

> <MolNumber>
104

> <ConfNumber>
3

> <IC50>
8

$$$$
comp105
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.9899   49.5752   39.6343 C   0  0  1  0  0  0  0  0  0  2  0  0
    6.1618   48.9302   40.4241 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.8843   47.5351   41.0699 C   0  0  2  0  0  0  0  0  0  4  0  0
    4.8629   51.9142   40.7247 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.2181   53.1422   38.2709 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1841   51.7589   38.3434 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7137   51.3840   41.9691 N   0  0  0  0  0  0  0  0  0 10  0  0
    4.6347   52.2525   43.0142 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  1  0
  1  5  2  0
  2  3  1  0
  2 17  1  0
  2 36  1  0
  3  4  1  0
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 18  4  1  0
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 13  6  1  0
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 33 61  1  0
 34 28  1  0
 23 62  1  0
M  CHG  1  23   1
M  END
> <Name>
comp105

> <MolNumber>
105

> <ConfNumber>
1

> <IC50>
2

$$$$
comp105
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.3444   49.2392   39.4780 C   0  0  1  0  0  0  0  0  0  2  0  0
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    4.0697   46.9383   39.1555 C   0  0  2  0  0  0  0  0  0  4  0  0
    5.1392   51.7055   40.2207 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2399   53.0838   39.8354 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.5408   53.5293   38.6051 N   0  0  0  0  0  0  0  0  0  7  0  0
    5.7755   52.5861   37.6761 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.7113   51.2258   37.9315 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8489   51.3506   41.5020 N   0  0  0  0  0  0  0  0  0 10  0  0
    4.6724   52.3539   42.4047 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7403   53.6999   42.1005 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.0289   54.0538   40.7945 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.4065   52.0976   43.7406 O   0  0  0  0  0  0  0  0  0 14  0  0
    4.4026   50.7136   44.0520 C   0  0  0  0  0  0  0  0  0 15  0  0
    6.0306   50.3762   36.9472 F   0  0  0  0  0  0  0  0  0 16  0  0
    6.4702   48.6177   38.8480 O   0  0  0  0  0  0  0  0  0 17  0  0
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    3.1707   44.4973   40.6334 C   0  0  2  0  0  0  0  0  0 20  0  0
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    4.4000   46.6482   40.5340 O   0  0  0  0  0  0  0  0  0 22  0  0
    3.3064   43.0501   40.9390 N   0  3  0  0  0  0  0  0  0 23  0  0
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    4.1085   38.8186   39.7823 C   0  0  0  0  0  0  0  0  0 29  0  0
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    5.9989   37.2464   43.3524 C   0  0  0  0  0  0  0  0  0 32  0  0
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  1  2  1  0
  1  5  2  0
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  2 17  1  0
  2 36  1  0
  3  4  1  0
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 18  4  1  0
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 10 11  2  0
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 13  6  1  0
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 25 26  2  0
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 29 57  1  0
 30 25  1  0
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 32 33  1  0
 32 35  2  0
 33 34  1  0
 33 60  1  0
 33 61  1  0
 34 28  1  0
 23 62  1  0
M  CHG  1  23   1
M  END
> <Name>
comp105

> <MolNumber>
105

> <ConfNumber>
2

> <IC50>
2

$$$$
comp105
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.3285   50.8280   39.7367 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.1460   49.3144   39.9148 C   0  0  1  0  0  0  0  0  0  2  0  0
    6.1166   48.6284   40.9151 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.8661   47.1137   41.2037 C   0  0  2  0  0  0  0  0  0  4  0  0
    5.1636   51.7407   40.8030 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.4041   53.1230   40.5038 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.7716   53.6092   39.3074 N   0  0  0  0  0  0  0  0  0  7  0  0
    5.9336   52.7042   38.3263 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.7338   51.3438   38.4975 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8143   51.3405   42.0559 N   0  0  0  0  0  0  0  0  0 10  0  0
    4.7165   52.3011   43.0154 C   0  0  0  0  0  0  0  0  0 11  0  0
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    5.2676   54.0505   41.5169 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.3998   51.9933   44.3291 O   0  0  0  0  0  0  0  0  0 14  0  0
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  1  2  1  0
  1  5  2  0
  2  3  1  0
  2 17  1  0
  2 36  1  0
  3  4  1  0
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 18  4  1  0
  4 22  1  0
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  5  6  1  0
  5 10  1  0
  6  7  2  0
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  8 40  1  0
  9  1  1  0
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 10 11  2  0
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 11 14  1  0
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 13  6  1  0
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 23 24  1  0
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 25 26  2  0
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 27 31  1  0
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 29 30  2  0
 29 57  1  0
 30 25  1  0
 30 58  1  0
 31 32  1  0
 31 59  1  0
 32 33  1  0
 32 35  2  0
 33 34  1  0
 33 60  1  0
 33 61  1  0
 34 28  1  0
 23 62  1  0
M  CHG  1  23   1
M  END
> <Name>
comp105

> <MolNumber>
105

> <ConfNumber>
3

> <IC50>
2

$$$$
comp106
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.4941   53.5691   41.3181 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.3484   38.1663   39.5008 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.2235   39.5415   39.3483 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5749   53.2902   42.6765 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8328   51.8618   38.2266 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.6886   50.2825   39.9810 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1975   52.5728   40.3959 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9852   51.2788   40.9033 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6077   50.5616   38.6226 C   0  0  0  0  0  0  0  0  0  9  0  0
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    4.4773   40.3361   40.4493 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.5714   42.6091   42.2298 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  4  2  0
  1  7  1  0
  2  3  2  0
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  3 11  1  0
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  5  9  2  0
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  1 36  1  0
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  3 38  1  0
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  5 40  1  0
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 28 59  1  0
 29 60  1  0
 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp106

> <MolNumber>
106

> <ConfNumber>
1

> <IC50>
8

$$$$
comp106
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.9596   52.9714   38.4643 C   0  0  0  0  0  0  0  0  0  5  0  0
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  1  4  2  0
  1  7  1  0
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  6  8  2  0
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 15 35  1  0
 16 17  1  0
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 21 33  1  0
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  1 36  1  0
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 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp106

> <MolNumber>
106

> <ConfNumber>
2

> <IC50>
8

$$$$
comp107
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    3.8413   38.4063   39.3744 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.1680   39.7160   39.0462 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0391   53.4817   42.5180 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.7206   50.7234   38.3824 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9180   52.0360   38.0139 C   0  0  0  0  0  0  0  0  0  6  0  0
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    4.9792   52.7556   40.2100 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7806   51.4492   40.6905 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2910   37.8659   40.5758 C   0  0  0  0  0  0  0  0  0 10  0  0
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    3.9453   48.4744   39.3431 H   0  0  0  0  0  0  0  0  0 55  0  0
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    4.5310   42.6561   41.3441 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  4  2  0
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  3 11  1  0
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  6 40  1  0
 15 41  1  0
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 28 59  1  0
 29 60  1  0
 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp107

> <MolNumber>
107

> <ConfNumber>
1

> <IC50>
2

$$$$
comp108
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.0321   53.2650   42.2520 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.8580   50.7475   37.9571 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.7380   39.2827   40.5959 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3536   52.0072   37.7015 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.1716   38.7481   41.3763 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.5259   50.4442   39.2713 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2016   52.6345   39.9213 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6884   51.3779   40.2878 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.2997   37.9647   40.6490 C   0  0  0  0  0  0  0  0  0 10  0  0
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    4.3399   42.5314   40.1149 N   0  3  0  0  0  0  0  0  0 28  0  0
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  1  2  2  0
  1  8  1  0
  2 13  1  0
  3  5  2  0
  3  7  1  0
  4 10  1  0
  4 12  2  0
  5 25  1  0
  6 11  1  0
  6 26  2  0
  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
  9 27  1  0
 10 11  2  0
 10 29  1  0
 11 30  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 33  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 16 17  1  0
 16 29  1  0
 17 30  1  0
 19 18  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 28  1  0
 24 32  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
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 14 40  1  0
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 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp108

> <MolNumber>
108

> <ConfNumber>
1

> <IC50>
32

$$$$
comp108
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.0864   53.9935   40.9836 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.1294   53.5675   42.3050 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5121   51.2703   37.9015 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.0658   39.5023   39.1163 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3250   52.6160   37.6737 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.8755   39.3162   41.7222 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.5550   50.8441   39.2229 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2274   53.0945   39.9333 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.4141   51.7430   40.2732 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2578   38.2486   39.6850 C   0  0  0  0  0  0  0  0  0 10  0  0
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  1  2  2  0
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  2 13  1  0
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  3  7  1  0
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  6 11  1  0
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  7  9  2  0
  7 22  1  0
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  8 25  2  0
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 17 16  1  0
 16 29  1  0
 17 30  1  0
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 23 28  1  0
 24 32  1  0
  1 34  1  0
  2 35  1  0
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 14 40  1  0
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 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp108

> <MolNumber>
108

> <ConfNumber>
2

> <IC50>
32

$$$$
comp111
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    5.2348   51.6197   40.2257 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0808   38.4381   40.2198 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.3453   40.7440   40.7557 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.5602   38.1654   41.4947 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.4597   52.2512   42.4382 C   0  0  0  0  0  0  0  0  0 12  0  0
    6.8048   45.2142   41.9876 C   0  0  0  0  0  0  0  0  0 13  0  0
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    4.9021   35.9026   41.4150 C   0  0  0  0  0  0  0  0  0 15  0  0
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    5.2083   35.7264   39.9414 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.1473   44.3591   40.9014 C   0  0  2  0  0  0  0  0  0 18  0  0
    5.8147   47.2240   40.8480 C   0  0  1  0  0  0  0  0  0 19  0  0
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    4.8320   49.2051   39.6323 C   0  0  0  0  0  0  0  0  0 21  0  0
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    5.9361   39.1464   42.3477 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.7597   43.0605   41.4418 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.7326   36.9053   42.0026 O   0  0  0  0  0  0  0  0  0 29  0  0
    5.3037   46.3670   39.8216 O   0  0  0  0  0  0  0  0  0 30  0  0
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    5.7536   54.9506   40.4738 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.8014   54.3362   42.8647 H   0  0  0  0  0  0  0  0  0 35  0  0
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    3.8439   36.1180   41.6150 H   0  0  0  0  0  0  0  0  0 43  0  0
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    4.5133   44.5134   39.4838 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.1331   45.2028   41.0658 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.2854   35.6247   39.7741 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.7036   34.8422   39.5417 H   0  0  0  0  0  0  0  0  0 48  0  0
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    4.0049   49.1356   40.3508 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.5141   48.6506   38.7401 H   0  0  0  0  0  0  0  0  0 55  0  0
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    6.6810   47.8086   38.5385 H   0  0  0  0  0  0  0  0  0 60  0  0
    5.0043   43.2021   42.1863 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  7  1  0
  2 12  1  0
  3  5  2  0
  3  6  1  0
  4  9  1  0
  4 10  2  0
  5 24  1  0
  6  8  2  0
  6 21  1  0
  7  8  1  0
  7 24  2  0
  8 25  1  0
  9 11  2  0
  9 33  1  0
 10 22  1  0
 10 26  1  0
 11 27  1  0
 11 29  1  0
 12 25  2  0
 12 32  1  0
 14 13  1  0
 13 18  1  0
 14 19  1  0
 17 15  1  0
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 18 16  1  0
 16 30  1  0
 17 33  1  0
 18 28  1  0
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 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
 13 39  1  0
 13 40  1  0
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 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp111

> <MolNumber>
111

> <ConfNumber>
1

> <IC50>
32

$$$$
comp111
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.2083   54.0120   40.8737 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7766   53.7706   42.1718 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.9366   52.1855   37.8666 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2466   50.6369   39.5153 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.3726   52.9731   39.9656 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0822   51.6758   40.4235 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9478   38.5915   40.9106 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1180   40.6618   39.7447 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.8449   38.3195   40.1111 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5183   52.4636   42.5225 C   0  0  0  0  0  0  0  0  0 12  0  0
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    3.7838   36.0424   40.7200 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.0256   44.9928   39.8661 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.2132   36.2762   42.1543 C   0  0  0  0  0  0  0  0  0 17  0  0
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    5.9094   47.0211   40.7340 C   0  0  1  0  0  0  0  0  0 19  0  0
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    4.9560   49.2111   39.9195 C   0  0  0  0  0  0  0  0  0 21  0  0
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    3.3912   39.1980   39.1872 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.8071   42.8166   40.6887 N   0  3  0  0  0  0  0  0  0 28  0  0
    3.0947   37.1766   40.1919 O   0  0  0  0  0  0  0  0  0 29  0  0
    5.4217   46.3351   39.5761 O   0  0  0  0  0  0  0  0  0 30  0  0
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    4.6144   35.7588   40.0598 H   0  0  0  0  0  0  0  0  0 43  0  0
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    3.3831   36.6632   42.7541 H   0  0  0  0  0  0  0  0  0 47  0  0
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    3.6822   50.7264   45.1865 H   0  0  0  0  0  0  0  0  0 53  0  0
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    4.4655   48.7051   39.0782 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.8357   41.8239   39.1861 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.2964   42.5354   38.7003 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.7290   48.9582   41.1597 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.4904   42.4051   41.4018 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.6885   47.9646   38.5091 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.8233   42.8399   41.1090 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  7  1  0
  2 12  1  0
  3  5  2  0
  3  6  1  0
  4  9  1  0
  4 10  2  0
  5 24  1  0
  6  8  2  0
  6 21  1  0
  7  8  1  0
  7 24  2  0
  8 25  1  0
  9 11  2  0
  9 33  1  0
 10 22  1  0
 10 26  1  0
 11 27  1  0
 11 29  1  0
 12 25  2  0
 12 32  1  0
 13 14  1  0
 13 18  1  0
 14 19  1  0
 17 15  1  0
 15 29  1  0
 18 16  1  0
 16 30  1  0
 17 33  1  0
 18 28  1  0
 19 23  1  0
 19 30  1  0
 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
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 22 56  1  0
 22 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp111

> <MolNumber>
111

> <ConfNumber>
2

> <IC50>
32

$$$$
comp111
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    6.4905   50.0996   38.8945 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.9556   38.7745   40.0077 C   0  0  0  0  0  0  0  0  0  4  0  0
    6.3738   51.3883   38.4215 C   0  0  0  0  0  0  0  0  0  5  0  0
    6.2158   49.8833   40.2388 C   0  0  0  0  0  0  0  0  0  6  0  0
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    4.1302   37.4281   40.3123 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2656   39.7135   40.9703 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.5944   37.1140   41.5833 C   0  0  0  0  0  0  0  0  0 11  0  0
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    3.5900   39.0897   39.0343 H   0  0  0  0  0  0  0  0  0 37  0  0
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    6.4862   45.3628   39.1666 H   0  0  0  0  0  0  0  0  0 42  0  0
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    4.2181   49.5760   44.3008 H   0  0  0  0  0  0  0  0  0 53  0  0
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    5.3190   47.4730   39.1333 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.1256   41.4591   40.9506 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.8897   48.0970   41.4954 H   0  0  0  0  0  0  0  0  0 60  0  0
    5.1157   42.0790   42.2351 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  7  1  0
  2 12  1  0
  3  5  2  0
  3  6  1  0
  4  9  1  0
  4 10  2  0
  5 24  1  0
  6  8  2  0
  6 21  1  0
  7  8  1  0
  7 24  2  0
  8 25  1  0
  9 11  2  0
  9 33  1  0
 10 22  1  0
 10 26  1  0
 11 27  1  0
 11 29  1  0
 12 25  2  0
 12 32  1  0
 13 14  1  0
 13 18  1  0
 14 19  1  0
 17 15  1  0
 15 29  1  0
 18 16  1  0
 16 30  1  0
 17 33  1  0
 18 28  1  0
 19 23  1  0
 19 30  1  0
 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
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 16 45  1  0
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 22 56  1  0
 22 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp111

> <MolNumber>
111

> <ConfNumber>
3

> <IC50>
32

$$$$
comp112
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    4.9502   53.5173   41.2664 C   0  0  0  0  0  0  0  0  0  1  0  0
    6.1166   39.4502   43.7816 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.6223   40.7441   43.6733 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0273   53.0437   42.5701 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9439   52.2432   37.9070 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1314   50.4077   39.3861 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.9834   52.6482   40.1827 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0983   51.2767   40.4700 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0543   50.8814   38.0827 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.6870   38.4594   42.8952 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6936   40.9966   42.6825 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7564   38.8116   41.9197 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.1378   51.6819   42.7457 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.7300   36.5771   40.8228 C   0  0  0  0  0  0  0  0  0 14  0  0
    6.0826   36.2493   41.3988 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.8664   44.4920   39.8113 C   0  0  0  0  0  0  0  0  0 16  0  0
    2.6964   45.9970   39.6181 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.0472   45.0004   40.9456 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.7423   44.2097   41.0346 C   0  0  2  0  0  0  0  0  0 19  0  0
    4.0579   46.6957   39.6057 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.3261   49.7599   44.1336 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.2534   48.9181   39.6038 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.1251   42.3787   42.5387 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.8968   48.2074   39.5237 C   0  0  2  0  0  0  0  0  0 24  0  0
    4.9073   53.1278   38.9257 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.1743   50.7972   41.7271 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.2450   40.0637   41.8142 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.2492   37.8526   41.0204 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.0180   42.7813   41.1438 N   0  3  0  0  0  0  0  0  0 29  0  0
    4.1425   35.7624   40.1070 O   0  0  0  0  0  0  0  0  0 30  0  0
    4.7781   46.3971   40.8063 O   0  0  0  0  0  0  0  0  0 31  0  0
    3.0629   48.6311   40.6010 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.2161   51.1738   44.0148 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.0854   50.0535   37.0316 F   0  0  0  0  0  0  0  0  0 34  0  0
    6.2525   36.7910   43.1031 S   0  0  0  0  0  0  0  0  0 35  0  0
    4.8622   54.5892   41.1009 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.8331   39.2255   44.5681 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.9523   41.5195   44.3560 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.0002   53.7270   43.4111 H   0  0  0  0  0  0  0  0  0 39  0  0
    4.8798   52.6757   36.9144 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.2317   35.1659   41.3631 H   0  0  0  0  0  0  0  0  0 41  0  0
    6.8517   36.7207   40.7773 H   0  0  0  0  0  0  0  0  0 42  0  0
    1.8832   44.0198   39.9248 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.3250   44.0648   38.9097 H   0  0  0  0  0  0  0  0  0 44  0  0
    2.1520   46.1960   38.6884 H   0  0  0  0  0  0  0  0  0 45  0  0
    2.0892   46.3858   40.4457 H   0  0  0  0  0  0  0  0  0 46  0  0
    5.6350   44.8715   41.8612 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.6717   44.6695   40.1061 H   0  0  0  0  0  0  0  0  0 48  0  0
    3.1949   44.5363   41.9280 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.6507   46.3595   38.7454 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.3527   49.4834   45.1905 H   0  0  0  0  0  0  0  0  0 51  0  0
    6.2374   49.4213   43.6343 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.4589   49.2947   43.6593 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.9463   48.5033   38.8601 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.7143   48.7476   40.5851 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.1254   42.4331   42.9831 H   0  0  0  0  0  0  0  0  0 56  0  0
    4.7502   43.1163   43.0529 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.3794   48.4611   38.5915 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.4370   38.1417   40.4829 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.2228   42.2346   40.6815 H   0  0  0  0  0  0  0  0  0 60  0  0
    2.9173   49.5815   40.4782 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.9388   42.5630   40.6445 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  4  2  0
  1  7  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  9  2  0
  5 25  1  0
  6  8  2  0
  6  9  1  0
  6 22  1  0
  7  8  1  0
  7 25  2  0
  8 26  1  0
  9 34  1  0
 10 12  2  0
 10 35  1  0
 11 23  1  0
 11 27  2  0
 12 27  1  0
 12 28  1  0
 13 26  2  0
 13 33  1  0
 14 15  1  0
 14 28  1  0
 14 30  2  0
 15 35  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 19 18  1  0
 18 31  1  0
 19 29  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 29  1  0
 24 32  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
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 21 51  1  0
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 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp112

> <MolNumber>
112

> <ConfNumber>
1

> <IC50>
0.03

$$$$
comp112
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    4.9594   53.8165   41.4042 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9105   38.7648   40.0395 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9405   40.1465   39.8972 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0753   53.3024   42.6895 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9512   52.6580   38.0032 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2336   50.7822   39.4152 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0100   52.9868   40.2907 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1831   51.6119   40.5288 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1177   51.2965   38.1301 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.2830   38.1768   41.2510 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.3631   40.8951   40.9784 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.6835   39.0144   42.2901 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.2420   51.9408   42.8164 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.9851   37.1815   43.9473 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.0645   36.2845   43.1619 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.1789   44.8103   39.0647 C   0  0  0  0  0  0  0  0  0 16  0  0
    2.9531   46.3101   39.2404 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.4441   45.1478   40.0925 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.1740   44.2977   40.1089 C   0  0  2  0  0  0  0  0  0 19  0  0
    4.2891   47.0559   39.2720 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.3565   49.9726   44.1463 C   0  0  0  0  0  0  0  0  0 21  0  0
    5.4173   49.2922   39.5795 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.4218   42.3908   40.8627 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.0826   48.5373   39.5562 C   0  0  2  0  0  0  0  0  0 24  0  0
    4.8956   53.5054   39.0523 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.2974   51.0934   41.7674 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.7418   40.3636   42.1615 N   0  0  0  0  0  0  0  0  0 27  0  0
    6.1117   38.4861   43.5242 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.4950   42.8964   39.8603 N   0  3  0  0  0  0  0  0  0 29  0  0
    6.5053   36.7810   44.9914 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.1275   46.5253   40.3039 O   0  0  0  0  0  0  0  0  0 31  0  0
    3.4296   48.6676   40.8180 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.3598   51.3934   44.0660 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.1650   50.5067   37.0507 F   0  0  0  0  0  0  0  0  0 34  0  0
    5.3318   36.4091   41.3899 S   0  0  0  0  0  0  0  0  0 35  0  0
    4.8269   54.8891   41.2771 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.6006   38.1560   39.1936 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.6509   40.6109   38.9609 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.0344   53.9551   43.5540 H   0  0  0  0  0  0  0  0  0 39  0  0
    4.8548   53.1211   37.0271 H   0  0  0  0  0  0  0  0  0 40  0  0
    5.2337   35.2471   43.4656 H   0  0  0  0  0  0  0  0  0 41  0  0
    4.0289   36.5470   43.4040 H   0  0  0  0  0  0  0  0  0 42  0  0
    2.2232   44.2794   39.1506 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.5604   44.6218   38.0524 H   0  0  0  0  0  0  0  0  0 44  0  0
    2.3179   46.6903   38.4327 H   0  0  0  0  0  0  0  0  0 45  0  0
    2.4177   46.4712   40.1849 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.1193   44.8410   40.8989 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.9941   45.0464   39.1483 H   0  0  0  0  0  0  0  0  0 48  0  0
    3.7058   44.3861   41.0976 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.8058   46.9527   38.3092 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.3785   49.6662   45.1950 H   0  0  0  0  0  0  0  0  0 51  0  0
    6.2286   49.5751   43.6211 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.4463   49.5920   43.6769 H   0  0  0  0  0  0  0  0  0 53  0  0
    6.0786   48.9233   38.7846 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.9406   49.1096   40.5268 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.1734   42.8622   41.8199 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.4278   42.7245   40.5872 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.4122   48.9562   38.7972 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.5729   39.1436   44.1465 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.5945   42.3195   39.8932 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.2355   49.6106   40.9307 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.9421   42.8057   38.8925 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  4  2  0
  1  7  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  9  2  0
  5 25  1  0
  6  8  2  0
  6  9  1  0
  6 22  1  0
  7  8  1  0
  7 25  2  0
  8 26  1  0
  9 34  1  0
 10 12  2  0
 10 35  1  0
 11 23  1  0
 11 27  2  0
 12 27  1  0
 12 28  1  0
 13 26  2  0
 13 33  1  0
 14 15  1  0
 14 28  1  0
 14 30  2  0
 15 35  1  0
 17 16  1  0
 16 19  1  0
 17 20  1  0
 19 18  1  0
 18 31  1  0
 19 29  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 29  1  0
 24 32  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
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 18 47  1  0
 18 48  1  0
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 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp112

> <MolNumber>
112

> <ConfNumber>
2

> <IC50>
0.03

$$$$
comp112
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.6463   53.8135   40.8481 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.9285   38.3867   39.5474 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.1320   39.7124   39.1849 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5789   53.5542   42.2112 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3646   52.0532   37.7286 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0509   50.4952   39.4797 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4717   52.7997   39.9140 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2255   51.5089   40.4141 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1183   50.7547   38.1168 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4281   37.9074   40.7609 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8503   40.5128   40.0516 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.1302   38.7930   41.5761 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3327   52.2555   42.5994 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.4622   37.1682   43.4326 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.2926   36.3464   42.9576 C   0  0  0  0  0  0  0  0  0 15  0  0
    6.7606   44.7385   41.5416 C   0  0  0  0  0  0  0  0  0 16  0  0
    7.0588   46.1908   41.1767 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.7058   44.9219   40.1114 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.9343   44.0732   40.4380 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.7700   46.9293   40.8085 C   0  0  1  0  0  0  0  0  0 20  0  0
    4.9305   50.6148   44.2731 C   0  0  0  0  0  0  0  0  0 21  0  0
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    5.1031   41.9484   39.6924 C   0  0  0  0  0  0  0  0  0 23  0  0
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 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp112

> <MolNumber>
112

> <ConfNumber>
3

> <IC50>
0.03

$$$$
comp113
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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  1  4  2  0
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 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp113

> <MolNumber>
113

> <ConfNumber>
1

> <IC50>
1

$$$$
comp113
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.9648   38.0602   41.4181 C   0  0  0  0  0  0  0  0  0  9  0  0
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    3.7786   36.8575   39.1795 C   0  0  0  0  0  0  0  0  0 14  0  0
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 10 35  1  0
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 28 59  1  0
 29 60  1  0
 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp113

> <MolNumber>
113

> <ConfNumber>
2

> <IC50>
1

$$$$
comp113
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    4.7458   53.8241   41.7272 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.8529   38.5832   39.8618 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.7978   53.3462   43.0305 C   0  0  0  0  0  0  0  0  0  4  0  0
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    5.2226   51.6300   40.9301 C   0  0  0  0  0  0  0  0  0  8  0  0
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  1  4  2  0
  1  7  1  0
  2  3  2  0
  2  9  1  0
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  6  8  2  0
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 10 35  1  0
 11 23  1  0
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 13 26  2  0
 13 34  1  0
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 16 17  1  0
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 24 33  1  0
  1 36  1  0
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 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp113

> <MolNumber>
113

> <ConfNumber>
3

> <IC50>
1

$$$$
comp114
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    4.7054   54.2039   41.3899 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7018   53.7757   42.7114 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.3039   40.1922   41.6015 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.4467   39.2128   39.1959 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9694   52.8202   38.0846 C   0  0  0  0  0  0  0  0  0  5  0  0
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  1  2  2  0
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  2 13  1  0
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 16 29  1  0
 17 30  1  0
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 23 28  1  0
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  1 35  1  0
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 14 40  1  0
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 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp114

> <MolNumber>
114

> <ConfNumber>
1

> <IC50>
32

$$$$
comp114
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.4476   38.4168   39.2883 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.6348   37.9021   40.5680 C   0  0  0  0  0  0  0  0  0 10  0  0
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    5.7135   46.9400   41.2852 C   0  0  1  0  0  0  0  0  0 20  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp114

> <MolNumber>
114

> <ConfNumber>
2

> <IC50>
32

$$$$
comp114
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp114

> <MolNumber>
114

> <ConfNumber>
3

> <IC50>
32

$$$$
comp115
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
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 18 48  1  0
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 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp115

> <MolNumber>
115

> <ConfNumber>
1

> <IC50>
2

$$$$
comp115
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.3107   52.4277   40.2464 C   0  0  0  0  0  0  0  0  0  7  0  0
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    4.1289   37.7962   41.0622 C   0  0  0  0  0  0  0  0  0  9  0  0
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    4.1465   42.4759   39.4320 N   0  3  0  0  0  0  0  0  0 28  0  0
    3.7214   36.5071   41.2548 O   0  0  0  0  0  0  0  0  0 29  0  0
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  1  2  2  0
  1  7  1  0
  2 13  1  0
  3 11  1  0
  3 12  2  0
  4  9  1  0
  4 26  2  0
  5 10  2  0
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  6  8  2  0
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  7  8  1  0
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  8 27  1  0
  9 11  2  0
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 10 33  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 32  1  0
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 15 20  1  0
 18 16  1  0
 16 29  1  0
 19 17  1  0
 17 30  1  0
 18 34  1  0
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 20 24  1  0
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 21 32  1  0
 22 24  1  0
 23 28  1  0
 24 31  1  0
  1 35  1  0
  2 36  1  0
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 14 40  1  0
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 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp115

> <MolNumber>
115

> <ConfNumber>
2

> <IC50>
2

$$$$
comp117
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.4903   54.0873   41.4031 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3037   53.6438   42.7062 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2455   40.6440   43.2828 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.4151   52.7907   38.0531 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9137   51.0181   39.5359 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.3638   53.2211   40.3239 C   0  0  0  0  0  0  0  0  0  6  0  0
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    5.3751   39.2666   43.4310 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  2  2  0
  1  6  1  0
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  3  9  1  0
  3 10  2  0
  4  8  2  0
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  8 33  1  0
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 17 15  1  0
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 18 16  1  0
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 17 34  1  0
 18 28  1  0
 19 23  1  0
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 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
 13 39  1  0
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 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp117

> <MolNumber>
117

> <ConfNumber>
1

> <IC50>
32

$$$$
comp117
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    5.1458   40.0198   41.8142 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.8000   52.3642   37.7398 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9255   50.5661   39.2705 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.9483   38.6522   41.9781 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.0392   40.8378   41.7115 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.6374   38.1940   42.0118 C   0  0  0  0  0  0  0  0  0 11  0  0
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    2.6176   44.6744   39.0874 C   0  0  0  0  0  0  0  0  0 13  0  0
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    4.6935   54.7961   40.8681 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.7693   53.9939   43.2027 H   0  0  0  0  0  0  0  0  0 36  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp117

> <MolNumber>
117

> <ConfNumber>
2

> <IC50>
32

$$$$
comp117
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp117

> <MolNumber>
117

> <ConfNumber>
3

> <IC50>
32

$$$$
comp118
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp118

> <MolNumber>
118

> <ConfNumber>
1

> <IC50>
8

$$$$
comp118
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.0240   52.8682   43.3911 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.9233   50.6457   40.0886 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.4323   52.7686   41.1273 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.6171   51.3779   41.2334 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7681   38.2054   39.8988 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5947   37.8525   40.9616 C   0  0  0  0  0  0  0  0  0 10  0  0
    6.0496   51.2631   38.8455 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7245   40.4257   40.7418 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.2037   51.5145   43.4944 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.9593   44.6484   39.5646 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.7083   46.1380   39.7871 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.5722   35.9561   39.3685 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.9603   35.7981   39.9613 C   0  0  0  0  0  0  0  0  0 17  0  0
    6.2571   45.0124   40.5073 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.0076   44.1334   40.5540 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.0279   46.9131   39.7830 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.3478   49.4883   44.7313 C   0  0  0  0  0  0  0  0  0 21  0  0
    6.1263   49.1515   40.1719 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.2665   41.8521   40.6433 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.8011   48.3820   40.1127 C   0  0  2  0  0  0  0  0  0 24  0  0
    5.1359   53.5057   42.2119 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.5046   40.1134   41.8020 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.5007   50.7594   42.4215 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.3485   42.7462   40.2573 N   0  3  0  0  0  0  0  0  0 28  0  0
    4.3608   37.3075   38.9479 O   0  0  0  0  0  0  0  0  0 29  0  0
    6.0914   36.5940   41.1432 O   0  0  0  0  0  0  0  0  0 30  0  0
    5.9196   46.3768   40.7661 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.1359   48.4640   41.3721 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.0858   50.8886   44.7020 O   0  0  0  0  0  0  0  0  0 33  0  0
    6.3455   50.5458   37.7527 F   0  0  0  0  0  0  0  0  0 34  0  0
    5.4208   54.4508   39.7837 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.9623   53.1274   37.7784 H   0  0  0  0  0  0  0  0  0 36  0  0
    3.6977   39.8186   38.9420 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.5530   38.6087   42.7412 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.7844   53.4897   44.2449 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0197   44.0939   39.6760 H   0  0  0  0  0  0  0  0  0 40  0  0
    4.3026   44.4933   38.5331 H   0  0  0  0  0  0  0  0  0 41  0  0
    3.0321   46.5231   39.0159 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.2090   46.2638   40.7564 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.4590   35.3123   38.4907 H   0  0  0  0  0  0  0  0  0 44  0  0
    3.7917   35.6888   40.0914 H   0  0  0  0  0  0  0  0  0 45  0  0
    6.1372   34.7548   40.2405 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.7391   36.0984   39.2498 H   0  0  0  0  0  0  0  0  0 47  0  0
    6.9716   44.7015   41.2775 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.7697   44.9466   39.5392 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.5789   44.1870   41.5629 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.5065   46.8451   38.7976 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.4375   49.1552   45.7682 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.2729   49.2784   44.1886 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.5190   48.9616   44.2523 H   0  0  0  0  0  0  0  0  0 54  0  0
    6.7889   48.8343   39.3561 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.6557   48.9249   41.1063 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.4668   41.9504   39.9011 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.8670   42.2037   41.6004 H   0  0  0  0  0  0  0  0  0 58  0  0
    4.1322   48.8172   39.3615 H   0  0  0  0  0  0  0  0  0 59  0  0
    5.5277   42.6464   39.2071 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.7170   48.0345   42.0181 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.2328   42.4796   40.7974 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  7  2  0
  2 11  2  0
  3  9  1  0
  3 12  2  0
  4 10  1  0
  4 26  2  0
  5 13  1  0
  5 25  2  0
  6  8  2  0
  6 11  1  0
  6 22  1  0
  7  8  1  0
  7 25  1  0
  8 27  1  0
  9 10  2  0
  9 29  1  0
 10 30  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 33  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 16 17  1  0
 16 29  1  0
 17 30  1  0
 19 18  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 28  1  0
 24 32  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
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 18 48  1  0
 18 49  1  0
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 21 52  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp118

> <MolNumber>
118

> <ConfNumber>
2

> <IC50>
8

$$$$
comp119
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.7585   53.1348   38.8338 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.5574   52.1529   37.8653 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.5078   39.7443   40.8487 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.6285   38.8613   43.1686 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.6373   53.4996   42.4009 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0352   50.5845   39.6091 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.6022   52.8578   40.1900 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.2337   51.5585   40.5849 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3182   37.9224   42.1921 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1944   50.8722   38.2547 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.7605   38.3779   40.9960 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.8411   40.5949   41.8919 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.2785   52.2351   42.7854 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.3081   44.8274   40.9083 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.4499   46.3382   41.0774 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.9147   35.6495   41.7176 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.7491   44.7798   40.3245 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.1886   35.7943   40.2336 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.6491   44.1363   41.1682 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.6160   46.8671   40.2391 C   0  0  1  0  0  0  0  0  0 20  0  0
    4.8030   50.5772   44.4228 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.6384   49.1816   40.0032 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.5818   42.0671   41.7521 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.8363   48.3535   40.4839 C   0  0  2  0  0  0  0  0  0 24  0  0
    5.8019   53.8220   41.1054 N   0  0  0  0  0  0  0  0  0 25  0  0
    5.4010   40.1876   43.0499 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.0742   51.2565   41.8853 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.5510   42.7102   40.8766 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.6216   36.6240   42.4870 O   0  0  0  0  0  0  0  0  0 29  0  0
    6.8246   46.1828   40.5858 O   0  0  0  0  0  0  0  0  0 30  0  0
    7.0147   48.7554   39.7871 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.1178   51.9304   44.1065 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.0009   49.9243   37.3271 F   0  0  0  0  0  0  0  0  0 33  0  0
    4.3731   37.2962   39.6328 S   0  0  0  0  0  0  0  0  0 34  0  0
    6.0438   54.1353   38.5143 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.6845   52.3904   36.8137 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.0677   40.1417   39.9382 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.0775   38.5617   44.1109 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.8052   54.2981   43.1130 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.5406   44.4484   41.5937 H   0  0  0  0  0  0  0  0  0 40  0  0
    3.9618   44.6122   39.8887 H   0  0  0  0  0  0  0  0  0 41  0  0
    3.5153   46.8359   40.7959 H   0  0  0  0  0  0  0  0  0 42  0  0
    4.6309   46.5522   42.1386 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.8449   35.6775   41.9634 H   0  0  0  0  0  0  0  0  0 44  0  0
    5.2833   34.6718   42.0475 H   0  0  0  0  0  0  0  0  0 45  0  0
    7.7245   44.3484   40.5756 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.5880   44.6225   39.2505 H   0  0  0  0  0  0  0  0  0 47  0  0
    6.2629   35.8767   40.0390 H   0  0  0  0  0  0  0  0  0 48  0  0
    4.7942   34.9380   39.6798 H   0  0  0  0  0  0  0  0  0 49  0  0
    5.8993   44.2667   42.2289 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.4173   46.7137   39.1707 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.8849   50.2857   43.9068 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.6745   50.4750   45.5033 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.6233   49.9351   44.0931 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.8710   49.2334   40.7866 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.1655   48.6990   39.1384 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.5832   42.2457   41.3385 H   0  0  0  0  0  0  0  0  0 57  0  0
    4.6253   42.5680   42.7249 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.0177   48.5162   41.5524 H   0  0  0  0  0  0  0  0  0 59  0  0
    5.2445   42.5808   39.8596 H   0  0  0  0  0  0  0  0  0 60  0  0
    6.8439   48.5993   38.8459 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.5090   42.2563   41.0214 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  7  2  0
  2 10  2  0
  3 11  1  0
  3 12  2  0
  4  9  1  0
  4 26  2  0
  5 13  1  0
  5 25  2  0
  6  8  2  0
  6 10  1  0
  6 22  1  0
  7  8  1  0
  7 25  1  0
  8 27  1  0
  9 11  2  0
  9 29  1  0
 10 33  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 32  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 18 16  1  0
 16 29  1  0
 19 17  1  0
 17 30  1  0
 18 34  1  0
 19 28  1  0
 20 24  1  0
 20 30  1  0
 21 32  1  0
 22 24  1  0
 23 28  1  0
 24 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp119

> <MolNumber>
119

> <ConfNumber>
1

> <IC50>
2

$$$$
comp119
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.2480   53.0508   38.8732 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.0458   52.0870   37.8869 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.4952   39.5175   40.5908 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.9299   38.8283   41.1925 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.5065   53.2723   42.4448 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9111   50.4076   39.5999 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2841   52.7095   40.2232 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1124   51.3630   40.5934 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.9319   37.8953   41.4309 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8768   50.7597   38.2518 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2487   38.2561   41.1391 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.4206   40.3676   40.3778 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3393   51.9617   42.8052 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.9664   44.4997   40.6566 C   0  0  0  0  0  0  0  0  0 14  0  0
    7.1438   45.9231   40.1335 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.4491   35.6241   41.7889 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.4975   44.8085   40.3240 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.7931   35.9143   42.4272 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.6882   43.8802   40.0859 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.8743   46.7451   40.3672 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.1614   50.2141   44.4083 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.7230   48.9548   39.9674 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.6643   41.7290   39.7936 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.9993   48.1323   39.7524 C   0  0  2  0  0  0  0  0  0 24  0  0
    5.4807   53.6575   41.1562 N   0  0  0  0  0  0  0  0  0 25  0  0
    3.1408   40.0560   40.6698 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.1416   50.9985   41.8872 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.4443   42.5734   40.6869 N   0  3  0  0  0  0  0  0  0 28  0  0
    3.5311   36.7045   41.9660 O   0  0  0  0  0  0  0  0  0 29  0  0
    4.7486   46.0990   39.7635 O   0  0  0  0  0  0  0  0  0 30  0  0
    6.2522   47.9855   38.3559 O   0  0  0  0  0  0  0  0  0 31  0  0
    5.3700   51.5937   44.1195 O   0  0  0  0  0  0  0  0  0 32  0  0
    4.6831   49.8292   37.3069 F   0  0  0  0  0  0  0  0  0 33  0  0
    6.6397   37.1863   41.4541 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.3799   54.0885   38.5727 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.0210   52.3749   36.8404 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.5033   39.8369   40.3412 H   0  0  0  0  0  0  0  0  0 37  0  0
    1.8912   38.6039   41.4159 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.6665   54.0592   43.1714 H   0  0  0  0  0  0  0  0  0 39  0  0
    7.8406   43.8947   40.3877 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.9189   44.5246   41.7534 H   0  0  0  0  0  0  0  0  0 41  0  0
    8.0046   46.3959   40.6192 H   0  0  0  0  0  0  0  0  0 42  0  0
    7.3584   45.8725   39.0583 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.5244   35.3629   40.7250 H   0  0  0  0  0  0  0  0  0 44  0  0
    4.0035   34.7576   42.2902 H   0  0  0  0  0  0  0  0  0 45  0  0
    3.6000   44.4107   39.8375 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.2697   44.9187   41.3918 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.6701   36.2804   43.4518 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.4170   35.0165   42.4457 H   0  0  0  0  0  0  0  0  0 49  0  0
    5.8241   43.7551   39.0040 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.6840   46.8545   41.4426 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.9496   49.6197   43.9398 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.1838   49.9055   44.0297 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.1932   50.0688   45.4907 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.3984   48.8896   41.0141 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.9022   48.5476   39.3631 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.2063   41.6506   38.8448 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.7196   42.2429   39.5870 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.8669   48.6395   40.1894 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.3824   42.0992   40.8870 H   0  0  0  0  0  0  0  0  0 60  0  0
    5.4607   47.5755   37.9751 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.9074   42.7039   41.6031 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  7  2  0
  2 10  2  0
  3 11  1  0
  3 12  2  0
  4  9  1  0
  4 26  2  0
  5 13  1  0
  5 25  2  0
  6  8  2  0
  6 10  1  0
  6 22  1  0
  7  8  1  0
  7 25  1  0
  8 27  1  0
  9 11  2  0
  9 29  1  0
 10 33  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 32  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 16 18  1  0
 16 29  1  0
 19 17  1  0
 17 30  1  0
 18 34  1  0
 19 28  1  0
 20 24  1  0
 20 30  1  0
 21 32  1  0
 22 24  1  0
 23 28  1  0
 24 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
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 16 44  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp119

> <MolNumber>
119

> <ConfNumber>
2

> <IC50>
2

$$$$
comp119
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.4515   52.9499   38.7959 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3515   52.0873   37.7056 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.2542   39.2402   41.6912 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.6120   38.8511   39.0732 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.0690   52.8786   42.3624 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7616   50.3075   39.2082 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2101   52.5075   40.0945 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8586   51.1613   40.3044 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.8230   37.7317   39.8693 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0053   50.7603   37.9128 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.1344   37.9318   41.2155 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.0385   40.2875   40.8083 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.7268   51.5684   42.5669 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.9936   44.5221   39.9240 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.9783   46.0367   40.1170 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.3115   35.4267   39.9185 C   0  0  0  0  0  0  0  0  0 16  0  0
    6.3970   44.5700   40.6470 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.7807   35.2295   41.3247 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.0451   43.8819   40.8339 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.3885   46.6127   39.9699 C   0  0  1  0  0  0  0  0  0 20  0  0
    4.0746   49.7430   43.9448 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.3854   48.8578   39.4030 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.1581   41.7009   41.3003 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.4040   48.1056   40.2681 C   0  0  2  0  0  0  0  0  0 24  0  0
    5.3129   53.3589   41.1299 N   0  0  0  0  0  0  0  0  0 25  0  0
    3.7149   40.1258   39.5085 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.6188   50.7007   41.5446 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.1567   42.4542   40.5556 N   0  3  0  0  0  0  0  0  0 28  0  0
    3.6731   36.5203   39.2569 O   0  0  0  0  0  0  0  0  0 29  0  0
    6.2820   45.9740   40.8880 O   0  0  0  0  0  0  0  0  0 30  0  0
    6.7170   48.6026   40.0141 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.4844   51.1026   43.8272 O   0  0  0  0  0  0  0  0  0 32  0  0
    4.9089   49.9268   36.8677 F   0  0  0  0  0  0  0  0  0 33  0  0
    4.3667   36.5905   42.3668 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.7247   53.9884   38.6190 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.5438   52.4530   36.7017 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.5027   39.4424   42.7295 H   0  0  0  0  0  0  0  0  0 37  0  0
    3.3526   38.7509   38.0235 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.1600   53.5892   43.1745 H   0  0  0  0  0  0  0  0  0 39  0  0
    2.9992   44.1117   40.1369 H   0  0  0  0  0  0  0  0  0 40  0  0
    4.2146   44.2974   38.8722 H   0  0  0  0  0  0  0  0  0 41  0  0
    3.2953   46.4992   39.3959 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.5936   46.2537   41.1218 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.4023   35.5481   39.8824 H   0  0  0  0  0  0  0  0  0 44  0  0
    4.0793   34.5332   39.3284 H   0  0  0  0  0  0  0  0  0 45  0  0
    7.1282   44.1755   41.3611 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.8034   44.4105   39.6401 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.6858   35.2268   41.3341 H   0  0  0  0  0  0  0  0  0 48  0  0
    4.1396   34.2871   41.7475 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.7234   44.0181   41.8743 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.7595   46.4556   38.9489 H   0  0  0  0  0  0  0  0  0 51  0  0
    4.8546   49.0907   43.5446 H   0  0  0  0  0  0  0  0  0 52  0  0
    3.1421   49.5937   43.3949 H   0  0  0  0  0  0  0  0  0 53  0  0
    3.9142   49.5102   45.0003 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.3867   48.8050   39.8559 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.3028   48.3852   38.4159 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.2008   42.2249   41.2059 H   0  0  0  0  0  0  0  0  0 57  0  0
    4.4399   41.7262   42.3582 H   0  0  0  0  0  0  0  0  0 58  0  0
    5.1976   48.2588   41.3334 H   0  0  0  0  0  0  0  0  0 59  0  0
    5.0113   42.2889   39.5085 H   0  0  0  0  0  0  0  0  0 60  0  0
    7.2989   48.1884   40.6693 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.1322   42.1174   40.8382 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  7  2  0
  2 10  2  0
  3 11  1  0
  3 12  2  0
  4  9  1  0
  4 26  2  0
  5 13  1  0
  5 25  2  0
  6  8  2  0
  6 10  1  0
  6 22  1  0
  7  8  1  0
  7 25  1  0
  8 27  1  0
  9 11  2  0
  9 29  1  0
 10 33  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 32  1  0
 15 14  1  0
 14 19  1  0
 15 20  1  0
 18 16  1  0
 16 29  1  0
 19 17  1  0
 17 30  1  0
 18 34  1  0
 19 28  1  0
 20 24  1  0
 20 30  1  0
 21 32  1  0
 22 24  1  0
 23 28  1  0
 24 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp119

> <MolNumber>
119

> <ConfNumber>
3

> <IC50>
2

$$$$
comp121
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.1826   53.5937   38.9939 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.2202   52.5932   38.0243 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9712   40.4229   41.7402 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.6954   53.9330   42.5321 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.7946   50.9619   39.7363 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9527   53.2950   40.3349 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.7551   51.9542   40.7130 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0256   51.2716   38.3972 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1202   39.0437   41.8487 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8040   40.9710   40.4848 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1068   38.3038   40.6731 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5028   52.6281   42.9003 C   0  0  0  0  0  0  0  0  0 12  0  0
    6.7782   45.2461   41.6434 C   0  0  0  0  0  0  0  0  0 13  0  0
    7.0174   46.6692   41.1445 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.9355   36.3592   41.7179 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.5516   45.3385   40.4882 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.1921   36.5799   43.0197 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.8172   44.5099   40.7066 C   0  0  2  0  0  0  0  0  0 18  0  0
    5.6870   47.3852   40.9004 C   0  0  1  0  0  0  0  0  0 19  0  0
    4.0452   50.9255   44.4965 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.5851   49.5143   40.1125 C   0  0  0  0  0  0  0  0  0 21  0  0
    4.6371   42.4547   40.3274 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.9106   48.7659   40.2992 C   0  0  2  0  0  0  0  0  0 23  0  0
    4.9212   54.2778   41.2517 N   0  0  0  0  0  0  0  0  0 24  0  0
    4.5307   51.6303   41.9985 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.7766   40.2279   39.3636 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.9253   38.8794   39.4620 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.4808   43.1989   41.2511 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.2385   36.9418   40.6156 O   0  0  0  0  0  0  0  0  0 29  0  0
    4.8821   46.6347   39.9850 O   0  0  0  0  0  0  0  0  0 30  0  0
    6.5608   48.6091   39.0390 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.2759   52.3013   44.2063 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.0617   50.3059   37.4685 F   0  0  0  0  0  0  0  0  0 33  0  0
    5.3040   38.3312   43.4683 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.3376   54.6265   38.6874 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.4007   52.8482   36.9846 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.9785   41.0618   42.6190 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.6758   54.7474   43.2458 H   0  0  0  0  0  0  0  0  0 38  0  0
    7.7337   44.7122   41.7117 H   0  0  0  0  0  0  0  0  0 39  0  0
    6.3612   45.2879   42.6584 H   0  0  0  0  0  0  0  0  0 40  0  0
    7.6263   47.2223   41.8681 H   0  0  0  0  0  0  0  0  0 41  0  0
    7.5858   46.6163   40.2070 H   0  0  0  0  0  0  0  0  0 42  0  0
    6.9735   36.7170   41.7455 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.9825   35.2828   41.5178 H   0  0  0  0  0  0  0  0  0 44  0  0
    3.9030   44.8570   39.7480 H   0  0  0  0  0  0  0  0  0 45  0  0
    3.9688   45.4495   41.4115 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.1350   36.3139   42.9177 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.6305   35.9832   43.8247 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.3196   44.3761   39.7400 H   0  0  0  0  0  0  0  0  0 49  0  0
    5.1370   47.4986   41.8434 H   0  0  0  0  0  0  0  0  0 50  0  0
    3.1150   50.6033   44.0219 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.9821   50.7859   45.5786 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.8759   50.3351   44.1027 H   0  0  0  0  0  0  0  0  0 53  0  0
    3.9867   49.4664   41.0317 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.9856   49.0353   39.3279 H   0  0  0  0  0  0  0  0  0 55  0  0
    4.8947   42.7663   39.3093 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.5991   42.7544   40.5063 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.5886   49.3321   40.9479 H   0  0  0  0  0  0  0  0  0 58  0  0
    6.3825   42.6490   41.4228 H   0  0  0  0  0  0  0  0  0 59  0  0
    6.9540   49.4686   38.8241 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.9591   43.3272   42.1765 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  1  0
  1  6  2  0
  2  8  2  0
  3  9  1  0
  3 10  2  0
  4 12  1  0
  4 24  2  0
  5  7  2  0
  5  8  1  0
  5 21  1  0
  6  7  1  0
  6 24  1  0
  7 25  1  0
  8 33  1  0
  9 11  2  0
  9 34  1  0
 10 22  1  0
 10 26  1  0
 11 27  1  0
 11 29  1  0
 12 25  2  0
 12 32  1  0
 13 14  1  0
 13 18  1  0
 14 19  1  0
 17 15  1  0
 15 29  1  0
 18 16  1  0
 16 30  1  0
 17 34  1  0
 18 28  1  0
 19 23  1  0
 19 30  1  0
 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp121

> <MolNumber>
121

> <ConfNumber>
1

> <IC50>
8

$$$$
comp122
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.8389   52.8404   38.7741 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.8720   53.4068   41.1573 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9053   51.8814   37.7675 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.9708   53.0015   42.4804 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9738   39.3713   41.4401 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.1878   38.0906   39.8120 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.9356   52.4623   40.1241 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1641   50.1677   39.4468 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1012   51.1057   40.4737 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.6249   38.0533   41.7107 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.7002   37.4024   40.8990 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.0680   50.5434   38.1047 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.3960   39.9763   40.3351 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.1312   51.6526   42.7243 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.2822   44.2738   40.1426 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.3055   45.6852   39.5603 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.0535   36.0303   42.7606 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.6179   35.6677   42.4283 C   0  0  0  0  0  0  0  0  0 18  0  0
    2.8103   44.5711   40.4630 C   0  0  0  0  0  0  0  0  0 19  0  0
    3.9037   43.6395   39.9410 C   0  0  2  0  0  0  0  0  0 20  0  0
    4.1356   46.5104   40.1011 C   0  0  1  0  0  0  0  0  0 21  0  0
    5.2988   49.8118   44.2207 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.3407   48.7021   39.7661 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.7547   41.3960   40.0037 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.0844   47.8832   39.4450 C   0  0  2  0  0  0  0  0  0 25  0  0
    3.5147   39.3671   39.5092 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.1973   50.7093   41.7569 N   0  0  0  0  0  0  0  0  0 27  0  0
    3.8359   42.3465   40.6132 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.2143   37.4519   42.7911 O   0  0  0  0  0  0  0  0  0 29  0  0
    3.2804   36.1213   41.1139 O   0  0  0  0  0  0  0  0  0 30  0  0
    2.8958   45.8488   39.8283 O   0  0  0  0  0  0  0  0  0 31  0  0
    2.9254   48.5668   39.9193 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.2325   51.2186   44.0200 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.1309   49.6203   37.1348 F   0  0  0  0  0  0  0  0  0 34  0  0
    4.7106   53.8853   38.4996 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.7448   54.4641   40.9350 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.8300   52.1772   36.7256 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.9229   53.7241   43.2875 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.6830   39.9017   42.0673 H   0  0  0  0  0  0  0  0  0 39  0  0
    2.4724   37.6287   39.1388 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.0597   43.6642   39.6669 H   0  0  0  0  0  0  0  0  0 41  0  0
    5.5240   44.3239   41.2125 H   0  0  0  0  0  0  0  0  0 42  0  0
    6.2600   46.1704   39.7926 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.2308   45.6102   38.4679 H   0  0  0  0  0  0  0  0  0 44  0  0
    5.3238   35.6431   43.7480 H   0  0  0  0  0  0  0  0  0 45  0  0
    5.7551   35.6148   42.0268 H   0  0  0  0  0  0  0  0  0 46  0  0
    3.4859   34.5815   42.4503 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.9141   36.1120   43.1427 H   0  0  0  0  0  0  0  0  0 48  0  0
    1.8196   44.1609   40.2379 H   0  0  0  0  0  0  0  0  0 49  0  0
    2.8699   44.7055   41.5505 H   0  0  0  0  0  0  0  0  0 50  0  0
    3.7520   43.4897   38.8643 H   0  0  0  0  0  0  0  0  0 51  0  0
    4.2333   46.6442   41.1861 H   0  0  0  0  0  0  0  0  0 52  0  0
    5.3806   49.5989   45.2894 H   0  0  0  0  0  0  0  0  0 53  0  0
    6.1648   49.4076   43.6905 H   0  0  0  0  0  0  0  0  0 54  0  0
    4.3876   49.3535   43.8290 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.2022   48.3152   39.2064 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.5946   48.6070   40.8296 H   0  0  0  0  0  0  0  0  0 57  0  0
    5.7653   41.6310   40.3552 H   0  0  0  0  0  0  0  0  0 58  0  0
    4.7398   41.5628   38.9215 H   0  0  0  0  0  0  0  0  0 59  0  0
    3.9687   47.7573   38.3625 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.0954   42.4732   41.6435 H   0  0  0  0  0  0  0  0  0 61  0  0
    3.0466   48.6832   40.8739 H   0  0  0  0  0  0  0  0  0 62  0  0
    2.8386   41.9657   40.5404 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  3  1  0
  1  7  2  0
  2  4  2  0
  2  7  1  0
  3 12  2  0
  4 14  1  0
  5 10  1  0
  5 13  2  0
  6 11  1  0
  6 26  2  0
  7  9  1  0
  8  9  2  0
  8 12  1  0
  8 23  1  0
  9 27  1  0
 10 11  2  0
 10 29  1  0
 11 30  1  0
 12 34  1  0
 13 24  1  0
 13 26  1  0
 14 27  2  0
 14 33  1  0
 15 16  1  0
 15 20  1  0
 16 21  1  0
 18 17  1  0
 17 29  1  0
 18 30  1  0
 20 19  1  0
 19 31  1  0
 20 28  1  0
 21 25  1  0
 21 31  1  0
 22 33  1  0
 23 25  1  0
 24 28  1  0
 25 32  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
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 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 32 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp122

> <MolNumber>
122

> <ConfNumber>
1

> <IC50>
8

$$$$
comp123
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.8066   53.0310   38.9948 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.6840   53.5128   41.3936 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.9645   52.1114   37.9619 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7221   53.0641   42.7058 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8361   39.0508   39.5556 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.4670   38.8818   42.1996 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.8402   52.6085   40.3346 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1893   50.3486   39.5948 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.0344   51.2467   40.6473 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1692   37.7063   41.5209 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.1560   50.7685   38.2628 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.8636   37.7918   40.1612 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.1340   40.1632   40.3281 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.9169   51.7136   42.9130 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.5731   44.5007   40.1956 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.5457   45.9375   39.6797 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.5135   35.4502   41.7049 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.0649   44.5906   40.2389 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.0185   35.0737   40.3260 C   0  0  0  0  0  0  0  0  0 19  0  0
    4.2828   43.7735   39.8088 C   0  0  2  0  0  0  0  0  0 20  0  0
    4.2587   46.6418   40.1150 C   0  0  1  0  0  0  0  0  0 21  0  0
    5.3475   49.8787   44.3634 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.4002   48.8795   39.8743 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.1143   41.5246   39.6955 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.1691   48.0383   39.5155 C   0  0  2  0  0  0  0  0  0 25  0  0
    5.4542   40.1102   41.6376 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.0718   50.8083   41.9199 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.2462   42.4465   40.4139 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.2347   36.5552   42.2527 O   0  0  0  0  0  0  0  0  0 29  0  0
    3.1160   45.9017   39.6726 O   0  0  0  0  0  0  0  0  0 30  0  0
    2.9896   48.6680   40.0134 O   0  0  0  0  0  0  0  0  0 31  0  0
    4.9601   51.2374   44.1971 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.3071   49.8833   37.2676 F   0  0  0  0  0  0  0  0  0 33  0  0
    4.5258   36.3619   39.1514 S   0  0  0  0  0  0  0  0  0 34  0  0
    4.6565   54.0801   38.7486 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.5315   54.5724   41.2000 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.9378   52.4414   36.9281 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.6024   53.7554   43.5326 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.5957   39.1649   38.5021 H   0  0  0  0  0  0  0  0  0 39  0  0
    5.7259   38.8694   43.2542 H   0  0  0  0  0  0  0  0  0 40  0  0
    6.4466   43.9776   39.7883 H   0  0  0  0  0  0  0  0  0 41  0  0
    5.6881   44.5145   41.2875 H   0  0  0  0  0  0  0  0  0 42  0  0
    6.4250   46.4820   40.0414 H   0  0  0  0  0  0  0  0  0 43  0  0
    5.6008   45.9128   38.5838 H   0  0  0  0  0  0  0  0  0 44  0  0
    3.4348   35.6542   41.7282 H   0  0  0  0  0  0  0  0  0 45  0  0
    4.6842   34.6061   42.3824 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.1428   44.1176   39.8833 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.9905   44.6734   41.3307 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.1102   34.9899   40.3172 H   0  0  0  0  0  0  0  0  0 49  0  0
    4.5888   34.1223   40.0006 H   0  0  0  0  0  0  0  0  0 50  0  0
    4.2659   43.6677   38.7165 H   0  0  0  0  0  0  0  0  0 51  0  0
    4.2224   46.7271   41.2087 H   0  0  0  0  0  0  0  0  0 52  0  0
    4.5363   49.2248   44.0339 H   0  0  0  0  0  0  0  0  0 53  0  0
    5.5772   49.6904   45.4152 H   0  0  0  0  0  0  0  0  0 54  0  0
    6.2364   49.6859   43.7581 H   0  0  0  0  0  0  0  0  0 55  0  0
    6.2774   48.5309   39.3137 H   0  0  0  0  0  0  0  0  0 56  0  0
    5.6450   48.7603   40.9375 H   0  0  0  0  0  0  0  0  0 57  0  0
    6.1211   41.9557   39.6756 H   0  0  0  0  0  0  0  0  0 58  0  0
    4.7625   41.4718   38.6598 H   0  0  0  0  0  0  0  0  0 59  0  0
    4.0595   47.9537   38.4284 H   0  0  0  0  0  0  0  0  0 60  0  0
    4.5733   42.5157   41.4303 H   0  0  0  0  0  0  0  0  0 61  0  0
    3.1272   48.7963   40.9642 H   0  0  0  0  0  0  0  0  0 62  0  0
    3.2427   42.0763   40.3861 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  3  1  0
  1  7  2  0
  2  4  2  0
  2  7  1  0
  3 11  2  0
  4 14  1  0
  5 12  1  0
  5 13  2  0
  6 10  1  0
  6 26  2  0
  7  9  1  0
  8  9  2  0
  8 11  1  0
  8 23  1  0
  9 27  1  0
 10 12  2  0
 10 29  1  0
 11 33  1  0
 12 34  1  0
 13 24  1  0
 13 26  1  0
 14 27  2  0
 14 32  1  0
 16 15  1  0
 15 20  1  0
 16 21  1  0
 19 17  1  0
 17 29  1  0
 20 18  1  0
 18 30  1  0
 19 34  1  0
 20 28  1  0
 21 25  1  0
 21 30  1  0
 22 32  1  0
 23 25  1  0
 24 28  1  0
 25 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
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 19 50  1  0
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 22 53  1  0
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 25 60  1  0
 28 61  1  0
 31 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp123

> <MolNumber>
123

> <ConfNumber>
1

> <IC50>
2

$$$$
comp123
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    5.2513   53.6151   38.7856 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9318   54.1515   41.1545 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5108   52.6751   37.7924 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.8792   53.7359   42.4771 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.4698   40.0932   41.8387 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.0036   38.9089   39.4308 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1913   53.2262   40.1346 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.6512   50.9590   39.4833 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.3937   51.8780   40.4969 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.5431   38.1323   40.4492 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.7109   51.3454   38.1421 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7648   38.7356   41.6886 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.9489   40.7809   40.7530 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0900   52.3965   42.7339 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.0230   44.8880   39.1078 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.7505   46.3881   39.0260 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.7199   36.1661   40.9998 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.4972   45.3802   41.0790 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.2630   36.1629   42.4453 C   0  0  0  0  0  0  0  0  0 19  0  0
    4.3760   44.4904   40.5433 C   0  0  2  0  0  0  0  0  0 20  0  0
    4.9051   47.1799   39.6442 C   0  0  1  0  0  0  0  0  0 21  0  0
    5.2256   50.5567   44.2348 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.8753   49.5030   39.8165 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.6211   42.2391   40.8946 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.5961   48.6704   39.6676 C   0  0  2  0  0  0  0  0  0 25  0  0
    3.7033   40.2206   39.5505 N   0  0  0  0  0  0  0  0  0 26  0  0
    5.3431   51.4716   41.7797 N   0  0  0  0  0  0  0  0  0 27  0  0
    4.7678   43.0863   40.6002 N   0  3  0  0  0  0  0  0  0 28  0  0
    4.7807   36.8221   40.1460 O   0  0  0  0  0  0  0  0  0 29  0  0
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    5.0452   51.9528   44.0296 O   0  0  0  0  0  0  0  0  0 32  0  0
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    5.3899   37.8465   43.1019 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.0954   54.6537   38.5012 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.7692   55.2018   40.9221 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.5562   52.9791   36.7512 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.6792   54.4437   43.2739 H   0  0  0  0  0  0  0  0  0 38  0  0
    4.6339   40.6051   42.7829 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.7976   38.4850   38.4525 H   0  0  0  0  0  0  0  0  0 40  0  0
    3.1440   44.3324   38.7597 H   0  0  0  0  0  0  0  0  0 41  0  0
    4.8499   44.6368   38.4304 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.5947   46.6840   37.9826 H   0  0  0  0  0  0  0  0  0 43  0  0
    2.8224   46.6015   39.5716 H   0  0  0  0  0  0  0  0  0 44  0  0
    6.7200   36.5990   40.8646 H   0  0  0  0  0  0  0  0  0 45  0  0
    5.7808   35.1296   40.6499 H   0  0  0  0  0  0  0  0  0 46  0  0
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    3.4843   44.6370   41.1662 H   0  0  0  0  0  0  0  0  0 51  0  0
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    2.8104   42.5205   40.2137 H   0  0  0  0  0  0  0  0  0 58  0  0
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  1  3  1  0
  1  7  2  0
  2  4  2  0
  2  7  1  0
  3 11  2  0
  4 14  1  0
  5 12  1  0
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  7  9  1  0
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  8 23  1  0
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 13 24  1  0
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 14 32  1  0
 16 15  1  0
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 16 21  1  0
 19 17  1  0
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 22 32  1  0
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 25 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
 15 41  1  0
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 25 60  1  0
 28 61  1  0
 31 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp123

> <MolNumber>
123

> <ConfNumber>
2

> <IC50>
2

$$$$
comp124
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.1434   53.2850   41.8279 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.2472   52.6074   43.0342 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9934   39.7516   39.9789 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1100   52.5741   40.6207 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1511   50.4607   39.4771 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1846   51.1665   40.6767 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7909   38.3893   40.1183 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0474   51.1131   38.2461 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.6028   40.5677   41.0206 C   0  0  0  0  0  0  0  0  0 11  0  0
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    5.3143   51.2298   42.9885 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.6719   44.6258   39.2353 C   0  0  0  0  0  0  0  0  0 14  0  0
    2.5558   46.1389   39.4040 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.2138   36.1993   39.4885 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.9604   35.8500   40.2680 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.0706   44.8470   39.9414 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.7691   44.0729   40.1483 C   0  0  2  0  0  0  0  0  0 19  0  0
    3.9232   46.8059   39.2382 C   0  0  1  0  0  0  0  0  0 20  0  0
    5.5742   49.1199   44.0548 C   0  0  0  0  0  0  0  0  0 21  0  0
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    5.2853   50.5062   41.8459 N   0  0  0  0  0  0  0  0  0 25  0  0
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    3.8280   38.7555   42.2798 N   0  0  0  0  0  0  0  0  0 27  0  0
    3.9751   42.6514   39.8924 N   0  3  0  0  0  0  0  0  0 28  0  0
    5.1872   37.5746   39.0958 O   0  0  0  0  0  0  0  0  0 29  0  0
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    4.8627   46.2439   40.1605 O   0  0  0  0  0  0  0  0  0 31  0  0
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    4.9472   54.3158   39.3344 H   0  0  0  0  0  0  0  0  0 35  0  0
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    2.1630   46.3461   40.4077 H   0  0  0  0  0  0  0  0  0 43  0  0
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    3.0520   36.0623   39.6906 H   0  0  0  0  0  0  0  0  0 46  0  0
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    4.5570   42.5358   41.8796 H   0  0  0  0  0  0  0  0  0 57  0  0
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    3.0525   49.4393   40.8700 H   0  0  0  0  0  0  0  0  0 61  0  0
    4.4576   42.5324   38.9448 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  6  2  0
  2  4  2  0
  2  6  1  0
  3 10  2  0
  4 13  1  0
  5  9  1  0
  5 11  2  0
  6  8  1  0
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  7 10  1  0
  7 22  1  0
  8 25  1  0
  9 12  2  0
  9 29  1  0
 10 34  1  0
 11 23  1  0
 11 26  1  0
 12 27  1  0
 12 30  1  0
 13 25  2  0
 13 33  1  0
 15 14  1  0
 14 19  1  0
 15 20  1  0
 17 16  1  0
 16 29  1  0
 17 30  1  0
 19 18  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 28  1  0
 24 32  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
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 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp124

> <MolNumber>
124

> <ConfNumber>
1

> <IC50>
32

$$$$
comp124
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.4156   53.2529   38.7575 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3288   53.4795   41.1952 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.2219   52.4797   37.6164 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0504   52.9277   42.4373 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2222   39.3745   41.1613 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1427   52.7233   40.0302 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.4843   50.6506   39.0073 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.6692   51.4014   40.1651 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1217   38.0582   40.7447 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7556   51.1769   37.7419 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.8144   40.3577   40.2835 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.6459   37.8053   39.4695 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.5912   51.6266   42.4691 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.1973   44.8767   39.5659 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.3837   46.3620   39.8663 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.0701   35.7851   41.1941 C   0  0  0  0  0  0  0  0  0 16  0  0
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    4.3877   44.0744   40.0975 C   0  0  2  0  0  0  0  0  0 19  0  0
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  1  3  1  0
  1  6  2  0
  2  4  2  0
  2  6  1  0
  3 10  2  0
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  5  9  1  0
  5 11  2  0
  6  8  1  0
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  9 12  2  0
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 10 34  1  0
 11 23  1  0
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 13 25  2  0
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 17 16  1  0
 16 29  1  0
 17 30  1  0
 19 18  1  0
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 23 28  1  0
 24 32  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
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 18 48  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp124

> <MolNumber>
124

> <ConfNumber>
2

> <IC50>
32

$$$$
comp125
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.0793   54.0201   41.3453 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.6350   52.0998   38.2112 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.7687   53.7726   42.6746 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8196   39.6956   40.3216 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.2037   52.9570   40.4408 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1280   50.5911   40.0253 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0045   51.6469   40.9244 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.4399   50.8067   38.6807 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7718   38.3677   40.7344 C   0  0  0  0  0  0  0  0  0 10  0  0
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    4.5920   52.4577   43.0545 C   0  0  0  0  0  0  0  0  0 13  0  0
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    7.3199   46.4121   41.8060 C   0  0  0  0  0  0  0  0  0 15  0  0
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    4.8843   45.0715   41.0628 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.7578   35.6456   40.5415 C   0  0  0  0  0  0  0  0  0 18  0  0
    6.1425   44.2474   41.3342 C   0  0  2  0  0  0  0  0  0 19  0  0
    5.9982   47.1233   41.5071 C   0  0  1  0  0  0  0  0  0 20  0  0
    4.0876   50.8094   44.6930 C   0  0  0  0  0  0  0  0  0 21  0  0
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    5.1581   42.1119   40.8535 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.7029   51.4036   42.2139 N   0  0  0  0  0  0  0  0  0 25  0  0
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    5.7886   42.9385   41.8726 N   0  3  0  0  0  0  0  0  0 28  0  0
    4.9794   36.8566   42.6386 O   0  0  0  0  0  0  0  0  0 29  0  0
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    4.2848   52.1784   44.3603 O   0  0  0  0  0  0  0  0  0 32  0  0
    5.5524   49.7726   37.8352 F   0  0  0  0  0  0  0  0  0 33  0  0
    4.4482   37.1088   39.5199 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.6713   54.1828   38.7106 H   0  0  0  0  0  0  0  0  0 35  0  0
    5.2239   55.0471   41.0171 H   0  0  0  0  0  0  0  0  0 36  0  0
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    3.1425   36.1810   41.9271 H   0  0  0  0  0  0  0  0  0 44  0  0
    4.2682   34.9603   42.5045 H   0  0  0  0  0  0  0  0  0 45  0  0
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    5.0143   50.2614   44.5072 H   0  0  0  0  0  0  0  0  0 54  0  0
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    4.4521   48.6021   39.6786 H   0  0  0  0  0  0  0  0  0 56  0  0
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    4.1555   42.5126   40.6705 H   0  0  0  0  0  0  0  0  0 58  0  0
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    6.6229   47.7774   39.1498 H   0  0  0  0  0  0  0  0  0 61  0  0
    5.1090   43.0675   42.6889 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  6  2  0
  2  4  2  0
  2  6  1  0
  3  9  2  0
  4 13  1  0
  5 10  1  0
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  6  8  1  0
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  9 33  1  0
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 11 23  1  0
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 12 29  1  0
 13 25  2  0
 13 32  1  0
 14 15  1  0
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 15 20  1  0
 18 16  1  0
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 17 30  1  0
 18 34  1  0
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 20 24  1  0
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 23 28  1  0
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 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
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 23 57  1  0
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 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp125

> <MolNumber>
125

> <ConfNumber>
1

> <IC50>
8

$$$$
comp125
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    5.6799   53.6639   40.9804 C   0  0  0  0  0  0  0  0  0  2  0  0
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    5.2053   39.3920   41.8946 C   0  0  0  0  0  0  0  0  0  5  0  0
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    4.7618   51.4853   40.5054 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.4076   50.8046   38.1944 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.6426   38.1227   41.9864 C   0  0  0  0  0  0  0  0  0 10  0  0
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    3.4452   35.6203   41.5475 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.6023   44.9964   40.0950 C   0  0  0  0  0  0  0  0  0 17  0  0
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    5.5891   42.0552   42.1945 H   0  0  0  0  0  0  0  0  0 57  0  0
    5.6589   41.8934   40.4393 H   0  0  0  0  0  0  0  0  0 58  0  0
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    3.3692   42.8409   42.0654 H   0  0  0  0  0  0  0  0  0 60  0  0
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    3.3295   42.5665   40.3399 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  6  2  0
  2  4  2  0
  2  6  1  0
  3  9  2  0
  4 13  1  0
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  6  8  1  0
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  7 22  1  0
  8 25  1  0
  9 33  1  0
 10 12  2  0
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 11 23  1  0
 11 26  1  0
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 12 29  1  0
 13 25  2  0
 13 32  1  0
 15 14  1  0
 14 19  1  0
 15 20  1  0
 18 16  1  0
 16 29  1  0
 19 17  1  0
 17 30  1  0
 18 34  1  0
 19 28  1  0
 20 24  1  0
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 23 28  1  0
 24 31  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
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 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp125

> <MolNumber>
125

> <ConfNumber>
2

> <IC50>
8

$$$$
comp126
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    5.8920   39.5011   43.1614 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.8542   40.6427   42.3706 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.9222   53.5097   42.6804 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.5808   50.9513   38.4199 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.8306   52.2711   38.1143 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.8778   52.8896   40.3413 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.6253   51.5711   40.7591 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.4798   50.6128   39.7633 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1072   38.3934   42.8310 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0103   40.6396   41.2771 C   0  0  0  0  0  0  0  0  0 11  0  0
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    4.6725   52.1898   42.9861 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.4622   36.1379   41.8508 C   0  0  0  0  0  0  0  0  0 14  0  0
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    4.6568   35.7375   42.6764 C   0  0  0  0  0  0  0  0  0 16  0  0
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    6.5342   39.4905   44.0388 H   0  0  0  0  0  0  0  0  0 36  0  0
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M  CHG  1  30   1
M  END
> <Name>
comp126

> <MolNumber>
126

> <ConfNumber>
1

> <IC50>
0.03

$$$$
comp126
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    4.3626   38.7456   41.9236 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.6638   40.1017   41.9074 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.1453   53.9159   42.1694 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8798   51.0467   38.1060 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1580   52.3362   37.7089 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1546   53.1210   39.8833 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8705   51.8414   40.3921 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7373   50.8124   39.4677 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.0322   38.0868   40.7367 C   0  0  0  0  0  0  0  0  0 10  0  0
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    4.0114   38.8305   39.5583 C   0  0  0  0  0  0  0  0  0 12  0  0
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    4.4514   49.4947   39.8969 N   0  0  0  0  0  0  0  0  0 29  0  0
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    3.5574   36.3784   40.7842 S   0  0  0  0  0  0  0  0  0 34  0  0
    5.5075   55.1602   40.4683 H   0  0  0  0  0  0  0  0  0 35  0  0
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    5.2504   54.7233   42.8852 H   0  0  0  0  0  0  0  0  0 38  0  0
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    5.3149   46.3294   38.8993 H   0  0  0  0  0  0  0  0  0 44  0  0
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  1  4  2  0
  1  7  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  2  0
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  6 25  1  0
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 10 12  2  0
 10 34  1  0
 11 24  1  0
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 12 28  1  0
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 13 33  1  0
 14 16  1  0
 14 28  1  0
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 15 32  2  0
 16 34  1  0
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 22 30  1  0
 23 33  1  0
 24 30  1  0
  1 35  1  0
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 16 41  1  0
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 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp126

> <MolNumber>
126

> <ConfNumber>
2

> <IC50>
0.03

$$$$
comp126
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
    5.3618   53.9648   40.9958 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.4988   38.3220   40.0692 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.5001   39.5675   39.4537 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.2058   53.6001   42.3271 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.0913   51.1173   38.0100 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.3355   52.4459   37.7398 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2746   53.0233   39.9775 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0225   51.6940   40.3597 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9353   50.7525   39.3412 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0518   38.1693   41.3432 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0765   40.6212   40.1360 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5996   39.2932   41.9588 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9616   52.2715   42.5974 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.1557   38.1295   44.0880 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.0159   48.4632   38.8533 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.1320   37.0619   43.8024 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.3089   46.4153   39.3646 C   0  0  0  0  0  0  0  0  0 17  0  0
    2.8195   46.2951   38.9365 C   0  0  0  0  0  0  0  0  0 18  0  0
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    5.5553   55.0083   40.7560 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.0684   37.4749   39.5406 H   0  0  0  0  0  0  0  0  0 36  0  0
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    5.3502   36.1853   44.4198 H   0  0  0  0  0  0  0  0  0 41  0  0
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    6.0886   42.4512   39.6462 H   0  0  0  0  0  0  0  0  0 56  0  0
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  1  4  2  0
  1  7  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  2  0
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 10 12  2  0
 10 34  1  0
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 15 32  2  0
 16 34  1  0
 17 19  1  0
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 22 30  1  0
 23 33  1  0
 24 30  1  0
  1 35  1  0
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  6 40  1  0
 16 41  1  0
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 18 45  1  0
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 24 56  1  0
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 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp126

> <MolNumber>
126

> <ConfNumber>
3

> <IC50>
0.03

$$$$
comp127
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    4.7572   40.1350   41.5187 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.1978   51.7695   42.6324 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0273   53.0454   40.1559 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.1768   51.6499   40.2003 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4919   38.7722   41.4509 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.9914   38.2230   40.2739 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5352   40.8913   40.3787 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.9370   53.7222   38.8687 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.9949   53.0280   37.7312 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.1524   51.5508   37.7260 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.2646   45.1948   39.7134 C   0  0  0  0  0  0  0  0  0 16  0  0
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 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp127

> <MolNumber>
127

> <ConfNumber>
1

> <IC50>
8

$$$$
comp127
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    4.6926   39.5552   39.7836 C   0  0  0  0  0  0  0  0  0  5  0  0
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  1  7  1  0
  1 26  3  0
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  2  7  1  0
  3  8  1  0
  4  7  2  0
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  8  9  2  0
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 12 23  1  0
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 25 29  1  0
  2 35  1  0
  3 36  1  0
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 13 40  1  0
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 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp127

> <MolNumber>
127

> <ConfNumber>
2

> <IC50>
8

$$$$
comp128
  SciTegic12282321193D

 61 66  0  0  0  0            999 V2000
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    4.9061   52.4296   37.8218 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.8685   52.6595   40.2358 C   0  0  0  0  0  0  0  0  0  5  0  0
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M  CHG  1  29   1
M  END
> <Name>
comp128

> <MolNumber>
128

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp128
  SciTegic12282321193D

 61 66  0  0  0  0            999 V2000
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M  END
> <Name>
comp128

> <MolNumber>
128

> <ConfNumber>
2

> <IC50>
0.125

$$$$
comp129
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp129

> <MolNumber>
129

> <ConfNumber>
1

> <IC50>
2

$$$$
comp129
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp129

> <MolNumber>
129

> <ConfNumber>
2

> <IC50>
2

$$$$
comp130
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp130

> <MolNumber>
130

> <ConfNumber>
1

> <IC50>
8

$$$$
comp130
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp130

> <MolNumber>
130

> <ConfNumber>
2

> <IC50>
8

$$$$
comp131
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp131

> <MolNumber>
131

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp131
  SciTegic12282321193D

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M  END
> <Name>
comp131

> <MolNumber>
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> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp132
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp132

> <MolNumber>
132

> <ConfNumber>
1

> <IC50>
8

$$$$
comp132
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp132

> <MolNumber>
132

> <ConfNumber>
2

> <IC50>
8

$$$$
comp132
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp132

> <MolNumber>
132

> <ConfNumber>
3

> <IC50>
8

$$$$
comp133
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp133

> <MolNumber>
133

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp134
  SciTegic12282321193D

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> <Name>
comp134

> <MolNumber>
134

> <ConfNumber>
1

> <IC50>
8

$$$$
comp134
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp134

> <MolNumber>
134

> <ConfNumber>
2

> <IC50>
8

$$$$
comp135
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp135

> <MolNumber>
135

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp136
  SciTegic12282321193D

 59 63  0  0  0  0            999 V2000
    5.0419   53.4971   40.8876 C   0  0  0  0  0  0  0  0  0  1  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp136

> <MolNumber>
136

> <ConfNumber>
1

> <IC50>
8

$$$$
comp137
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp137

> <MolNumber>
137

> <ConfNumber>
1

> <IC50>
0.12

$$$$
comp137
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp137

> <MolNumber>
137

> <ConfNumber>
2

> <IC50>
0.12

$$$$
comp138
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    4.9146   52.9010   37.7321 C   0  0  0  0  0  0  0  0  0  5  0  0
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 28 60  1  0
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M  CHG  1  28   1
M  END
> <Name>
comp138

> <MolNumber>
138

> <ConfNumber>
1

> <IC50>
8

$$$$
comp138
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    3.9049   36.3925   41.8743 C   0  0  0  0  0  0  0  0  0 17  0  0
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    3.6510   48.8798   39.4605 C   0  0  0  0  0  0  0  0  0 24  0  0
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    5.5841   42.9061   40.8822 H   0  0  0  0  0  0  0  0  0 57  0  0
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  1  2  2  0
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  3  5  2  0
  3  7  1  0
  4 10  1  0
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  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
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 12 23  1  0
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 24 59  1  0
 28 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp138

> <MolNumber>
138

> <ConfNumber>
2

> <IC50>
8

$$$$
comp138
  SciTegic12282321193D

 61 65  0  0  0  0            999 V2000
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    5.2656   52.1166   38.4285 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0993   38.8778   42.3643 C   0  0  0  0  0  0  0  0  0  6  0  0
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    5.3893   52.6815   40.6667 C   0  0  0  0  0  0  0  0  0  8  0  0
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    3.8919   37.2095   39.3396 O   0  0  0  0  0  0  0  0  0 29  0  0
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  1  2  2  0
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  3  5  2  0
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  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
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 22 24  1  0
 23 28  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
 14 39  1  0
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 28 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp138

> <MolNumber>
138

> <ConfNumber>
3

> <IC50>
8

$$$$
comp139
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    4.7309   46.2928   40.2570 C   0  0  1  0  0  0  0  0  0  2  0  0
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    4.3050   43.4364   39.5464 C   0  0  2  0  0  0  0  0  0  5  0  0
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    4.5047   47.8003   39.8897 C   0  0  2  0  0  0  0  0  0  7  0  0
    5.8216   48.6513   39.9097 C   0  0  1  0  0  0  0  0  0  8  0  0
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M  CHG  1  19   1
M  END
> <Name>
comp139

> <MolNumber>
139

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp139
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp139

> <MolNumber>
139

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp140
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    4.2835   46.8955   40.8247 C   0  0  1  0  0  0  0  0  0  2  0  0
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 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp140

> <MolNumber>
140

> <ConfNumber>
1

> <IC50>
8

$$$$
comp141
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp141

> <MolNumber>
141

> <ConfNumber>
1

> <IC50>
0.125

$$$$
comp142
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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    4.4474   50.8215   38.4691 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.4025   51.3567   40.8362 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.2575   50.4288   39.7909 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.7423   52.6970   40.5570 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.3674   51.9282   43.1850 C   0  0  0  0  0  0  0  0  0 11  0  0
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  1  2  2  0
  1  3  1  0
  2  9  1  0
  3 10  2  0
  4  5  2  0
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  6  8  1  0
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 11 34  1  0
 12 14  2  0
 12 35  1  0
 13 23  1  0
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 16 35  1  0
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 22 34  1  0
 23 29  1  0
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 24 32  1  0
 25 33  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
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 16 43  1  0
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp142

> <MolNumber>
142

> <ConfNumber>
1

> <IC50>
2

$$$$
comp142
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    5.3184   52.6332   37.9434 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.6725   51.3115   38.1844 C   0  0  0  0  0  0  0  0  0  2  0  0
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    3.8798   38.5774   38.8461 C   0  0  0  0  0  0  0  0  0  4  0  0
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    4.9086   52.9954   40.3163 C   0  0  0  0  0  0  0  0  0 10  0  0
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 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp142

> <MolNumber>
142

> <ConfNumber>
2

> <IC50>
2

$$$$
comp143
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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  1  2  2  0
  1  9  1  0
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  3  4  2  0
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  1 37  1  0
  2 38  1  0
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 16 43  1  0
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp143

> <MolNumber>
143

> <ConfNumber>
1

> <IC50>
2

$$$$
comp143
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
    5.1459   53.9220   41.4919 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.9687   53.3832   42.7686 C   0  0  0  0  0  0  0  0  0  2  0  0
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  1  2  2  0
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 16 43  1  0
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 28 60  1  0
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp143

> <MolNumber>
143

> <ConfNumber>
2

> <IC50>
2

$$$$
comp144
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    3.9943   46.9200   39.3449 C   0  0  1  0  0  0  0  0  0  2  0  0
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M  CHG  1  19   1
M  END
> <Name>
comp144

> <MolNumber>
144

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp144
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp144

> <MolNumber>
144

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp145
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp145

> <MolNumber>
145

> <ConfNumber>
1

> <IC50>
8

$$$$
comp145
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  END
> <Name>
comp145

> <MolNumber>
145

> <ConfNumber>
2

> <IC50>
8

$$$$
comp146
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp146

> <MolNumber>
146

> <ConfNumber>
1

> <IC50>
8

$$$$
comp146
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    3.8819   45.0031   41.2605 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2001   44.2358   41.4497 C   0  0  2  0  0  0  0  0  0  5  0  0
    6.2090   44.7252   40.3928 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.5939   48.3799   40.2478 C   0  0  2  0  0  0  0  0  0  7  0  0
    4.4154   49.3649   39.9858 C   0  0  1  0  0  0  0  0  0  8  0  0
    4.8553   50.8276   39.9242 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8662   51.7058   41.0223 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2967   53.0557   40.8207 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.6927   53.4798   39.5644 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.7064   52.6075   38.4858 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.2992   51.2985   38.6770 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.5046   51.2938   42.2663 N   0  0  0  0  0  0  0  0  0 15  0  0
    4.5861   52.2128   43.2619 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.9973   53.5136   43.0386 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.3569   53.9565   41.8168 N   0  0  0  0  0  0  0  0  0 18  0  0
    4.9218   42.7957   41.3485 N   0  3  0  0  0  0  0  0  0 19  0  0
    6.1399   41.9765   41.4884 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.2814   51.8879   44.5711 O   0  0  0  0  0  0  0  0  0 21  0  0
    4.1200   50.4892   44.7748 C   0  0  0  0  0  0  0  0  0 22  0  0
    5.7951   40.5276   41.7661 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.3184   39.7161   40.7417 C   0  0  0  0  0  0  0  0  0 24  0  0
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    5.3498   37.8611   42.2735 C   0  0  0  0  0  0  0  0  0 26  0  0
    5.8260   38.7405   43.2319 C   0  0  0  0  0  0  0  0  0 27  0  0
    6.0553   40.0535   43.0099 N   0  0  0  0  0  0  0  0  0 28  0  0
    4.5555   37.3464   39.6352 S   0  0  0  0  0  0  0  0  0 29  0  0
    4.7688   35.7217   40.4136 C   0  0  0  0  0  0  0  0  0 30  0  0
    4.3043   35.7949   41.8573 C   0  0  0  0  0  0  0  0  0 31  0  0
    5.1944   36.5637   42.6720 O   0  0  0  0  0  0  0  0  0 32  0  0
    3.6843   48.8868   38.8497 O   0  0  0  0  0  0  0  0  0 33  0  0
    6.6271   48.5687   39.2515 O   0  0  0  0  0  0  0  0  0 34  0  0
    5.3718   50.4634   37.6311 F   0  0  0  0  0  0  0  0  0 35  0  0
    4.8653   46.6195   39.1921 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.4464   46.8300   42.2348 H   0  0  0  0  0  0  0  0  0 37  0  0
    3.1750   47.0242   41.0210 H   0  0  0  0  0  0  0  0  0 38  0  0
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    3.7087   49.2985   40.8214 H   0  0  0  0  0  0  0  0  0 45  0  0
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    4.2342   42.5236   42.1218 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.7502   42.0061   40.5786 H   0  0  0  0  0  0  0  0  0 50  0  0
    6.7574   42.3672   42.3055 H   0  0  0  0  0  0  0  0  0 51  0  0
    3.9177   50.3270   45.8378 H   0  0  0  0  0  0  0  0  0 52  0  0
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    5.1474   40.1347   39.7536 H   0  0  0  0  0  0  0  0  0 55  0  0
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    4.1820   34.9879   39.8538 H   0  0  0  0  0  0  0  0  0 57  0  0
    5.8265   35.4446   40.3570 H   0  0  0  0  0  0  0  0  0 58  0  0
    3.2786   36.1737   41.9584 H   0  0  0  0  0  0  0  0  0 59  0  0
    4.3041   34.7825   42.2767 H   0  0  0  0  0  0  0  0  0 60  0  0
    2.9931   49.5586   38.6690 H   0  0  0  0  0  0  0  0  0 61  0  0
    6.9569   49.4779   39.4302 H   0  0  0  0  0  0  0  0  0 62  0  0
    4.4822   42.5971   40.3934 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  2 36  1  0
  3  4  1  0
  3 37  1  0
  3 38  1  0
  4  5  1  0
  4 39  1  0
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  5  6  1  0
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  6  1  1  0
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  7  8  1  0
  7 34  1  0
  7 44  1  0
  8  9  1  0
  8 33  1  0
  8 45  1  0
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 10 11  1  0
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 12 13  1  0
 12 46  1  0
 13 14  2  0
 13 47  1  0
 14  9  1  0
 14 35  1  0
 15 16  2  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 48  1  0
 18 11  1  0
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 20 23  1  0
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 21 22  1  0
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 27 56  1  0
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 30 57  1  0
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 31 32  1  0
 31 59  1  0
 31 60  1  0
 32 26  1  0
 33 61  1  0
 34 62  1  0
 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp146

> <MolNumber>
146

> <ConfNumber>
2

> <IC50>
8

$$$$
comp146
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    6.1019   46.0953   39.5505 O   0  0  0  0  0  0  0  0  0  1  0  0
    4.8939   46.8968   39.5506 C   0  0  1  0  0  0  0  0  0  2  0  0
    3.9292   46.3604   40.6102 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.6467   44.8717   40.3939 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.9521   44.0662   40.2980 C   0  0  2  0  0  0  0  0  0  5  0  0
    5.8581   44.7238   39.2393 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.3491   48.3530   39.8099 C   0  0  2  0  0  0  0  0  0  7  0  0
    4.1946   49.3981   39.7562 C   0  0  1  0  0  0  0  0  0  8  0  0
    4.6835   50.8232   39.4979 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.8135   51.8149   40.4863 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.2778   53.1131   40.1027 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5905   53.3782   38.7809 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.4870   52.3932   37.8095 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0464   51.1334   38.1764 C   0  0  0  0  0  0  0  0  0 14  0  0
    4.5345   51.5589   41.7918 N   0  0  0  0  0  0  0  0  0 15  0  0
    4.7283   52.5767   42.6688 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.1700   53.8247   42.2707 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.4497   54.1138   40.9838 N   0  0  0  0  0  0  0  0  0 18  0  0
    4.6184   42.6710   39.9758 N   0  3  0  0  0  0  0  0  0 19  0  0
    5.7518   41.7553   40.2019 C   0  0  0  0  0  0  0  0  0 20  0  0
    4.5145   52.4117   44.0251 O   0  0  0  0  0  0  0  0  0 21  0  0
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    5.3536   40.3174   39.9385 C   0  0  0  0  0  0  0  0  0 23  0  0
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    4.4563   37.7553   39.4951 C   0  0  0  0  0  0  0  0  0 26  0  0
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    4.6631   40.0618   38.7994 N   0  0  0  0  0  0  0  0  0 28  0  0
    5.4582   36.8295   41.9436 S   0  0  0  0  0  0  0  0  0 29  0  0
    4.3930   35.5039   41.3118 C   0  0  0  0  0  0  0  0  0 30  0  0
    4.5371   35.4242   39.8025 C   0  0  0  0  0  0  0  0  0 31  0  0
    3.9354   36.5424   39.1434 O   0  0  0  0  0  0  0  0  0 32  0  0
    3.1977   48.9087   38.8504 O   0  0  0  0  0  0  0  0  0 33  0  0
    6.3501   48.6702   38.8134 O   0  0  0  0  0  0  0  0  0 34  0  0
    5.0054   50.1863   37.2289 F   0  0  0  0  0  0  0  0  0 35  0  0
    4.4560   46.8193   38.5474 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.3702   46.4875   41.6068 H   0  0  0  0  0  0  0  0  0 37  0  0
    2.9837   46.9118   40.5943 H   0  0  0  0  0  0  0  0  0 38  0  0
    3.0270   44.4947   41.2170 H   0  0  0  0  0  0  0  0  0 39  0  0
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    5.4396   44.1248   41.2805 H   0  0  0  0  0  0  0  0  0 41  0  0
    6.8326   44.2276   39.2013 H   0  0  0  0  0  0  0  0  0 42  0  0
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    3.6969   49.4233   40.7328 H   0  0  0  0  0  0  0  0  0 45  0  0
    5.9400   54.3698   38.5061 H   0  0  0  0  0  0  0  0  0 46  0  0
    5.7611   52.6030   36.7798 H   0  0  0  0  0  0  0  0  0 47  0  0
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    6.5970   41.9932   39.5460 H   0  0  0  0  0  0  0  0  0 50  0  0
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    4.3319   42.6154   38.9464 H   0  0  0  0  0  0  0  0  0 63  0  0
  2  1  1  0
  2  3  1  0
  2  7  1  0
  2 36  1  0
  3  4  1  0
  3 37  1  0
  3 38  1  0
  4  5  1  0
  4 39  1  0
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  5  6  1  0
  5 19  1  0
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  6  1  1  0
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  7  8  1  0
  7 34  1  0
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  8  9  1  0
  8 33  1  0
  8 45  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 12 46  1  0
 13 14  2  0
 13 47  1  0
 14  9  1  0
 14 35  1  0
 15 16  2  0
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 16 21  1  0
 17 18  2  0
 17 48  1  0
 18 11  1  0
 19 20  1  0
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 20 50  1  0
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 21 22  1  0
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 23 24  2  0
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 24 55  1  0
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 27 56  1  0
 28 23  1  0
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 30 57  1  0
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 31 32  1  0
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 31 60  1  0
 32 26  1  0
 33 61  1  0
 34 62  1  0
 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp146

> <MolNumber>
146

> <ConfNumber>
3

> <IC50>
8

$$$$
comp147
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    4.4714   46.5914   39.0558 C   0  0  1  0  0  0  0  0  0  2  0  0
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    3.7165   44.0405   40.2873 C   0  0  2  0  0  0  0  0  0  5  0  0
    4.9887   44.8501   40.6150 C   0  0  0  0  0  0  0  0  0  6  0  0
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    5.7335   48.8457   39.3192 C   0  0  1  0  0  0  0  0  0  8  0  0
    5.6460   50.3680   39.2231 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.5149   51.2332   40.3242 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.4484   52.6428   40.0851 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5063   53.1349   38.7928 C   0  0  0  0  0  0  0  0  0 12  0  0
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    5.3844   51.6915   42.5882 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.3173   53.0476   42.3292 C   0  0  0  0  0  0  0  0  0 17  0  0
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    3.5900   39.6742   41.1897 C   0  0  0  0  0  0  0  0  0 24  0  0
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    5.2583   38.0599   41.7454 C   0  0  0  0  0  0  0  0  0 26  0  0
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    2.9877   37.1536   40.3585 S   0  0  0  0  0  0  0  0  0 29  0  0
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    5.8092   36.8059   41.8052 O   0  0  0  0  0  0  0  0  0 32  0  0
    6.2259   48.3358   40.5643 O   0  0  0  0  0  0  0  0  0 33  0  0
    3.3772   48.5514   39.9454 O   0  0  0  0  0  0  0  0  0 34  0  0
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    5.3131   46.2451   38.4425 H   0  0  0  0  0  0  0  0  0 36  0  0
    2.3422   46.2760   39.2528 H   0  0  0  0  0  0  0  0  0 37  0  0
    2.9333   46.0947   37.5958 H   0  0  0  0  0  0  0  0  0 38  0  0
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M  CHG  1  19   1
M  END
> <Name>
comp147

> <MolNumber>
147

> <ConfNumber>
1

> <IC50>
8

$$$$
comp147
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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 14  9  1  0
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M  CHG  1  19   1
M  END
> <Name>
comp147

> <MolNumber>
147

> <ConfNumber>
2

> <IC50>
8

$$$$
comp147
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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  1  2  1  0
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 14  9  1  0
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 18 11  1  0
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 30 56  1  0
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 31 32  1  0
 31 58  1  0
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 32 26  1  0
 33 60  1  0
 34 61  1  0
 19 62  1  0
M  CHG  1  19   1
M  END
> <Name>
comp147

> <MolNumber>
147

> <ConfNumber>
3

> <IC50>
8

$$$$
comp148
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    3.5121   45.6066   41.5546 O   0  0  0  0  0  0  0  0  0  1  0  0
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 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp148

> <MolNumber>
148

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp148
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp148

> <MolNumber>
148

> <ConfNumber>
2

> <IC50>
0.5

$$$$
comp149
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp149

> <MolNumber>
149

> <ConfNumber>
1

> <IC50>
8

$$$$
comp149
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp149

> <MolNumber>
149

> <ConfNumber>
2

> <IC50>
8

$$$$
comp150
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp150

> <MolNumber>
150

> <ConfNumber>
1

> <IC50>
8

$$$$
comp150
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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    4.2038   46.1085   40.6674 C   0  0  1  0  0  0  0  0  0  2  0  0
    5.0796   45.3762   39.6120 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.1644   43.9000   39.9638 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.7332   43.3216   39.9677 C   0  0  2  0  0  0  0  0  0  5  0  0
    2.9192   44.1067   41.0147 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.0665   47.6271   40.3123 C   0  0  2  0  0  0  0  0  0  7  0  0
    5.4444   48.3524   40.3107 C   0  0  1  0  0  0  0  0  0  8  0  0
    5.2429   49.7950   39.9017 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1111   50.7849   40.7851 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.9477   52.1439   40.3039 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.9200   52.4048   39.0584 N   0  0  0  0  0  0  0  0  0 12  0  0
    5.0462   51.3884   38.1014 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.2051   50.1236   38.4816 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.1310   50.5484   42.1646 N   0  0  0  0  0  0  0  0  0 15  0  0
    5.0187   51.5038   43.0071 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.8656   52.9049   42.5660 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.8304   53.2041   41.2717 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.7053   41.8676   40.3195 N   0  3  0  0  0  0  0  0  0 19  0  0
    4.4169   41.0344   39.3137 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.0366   51.2272   44.3712 O   0  0  0  0  0  0  0  0  0 21  0  0
    5.1768   49.8225   44.5836 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.2943   39.5967   39.7054 C   0  0  0  0  0  0  0  0  0 23  0  0
    5.1181   39.0827   40.6148 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.9921   37.6820   40.9697 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.0644   36.9313   40.3771 C   0  0  0  0  0  0  0  0  0 26  0  0
    3.1830   37.5559   39.3910 C   0  0  0  0  0  0  0  0  0 27  0  0
    3.3106   38.7906   39.0980 N   0  0  0  0  0  0  0  0  0 28  0  0
    5.9750   36.9766   42.1440 S   0  0  0  0  0  0  0  0  0 29  0  0
    5.4770   35.3840   42.5497 C   0  0  0  0  0  0  0  0  0 30  0  0
    4.9658   34.7733   41.2404 C   0  0  0  0  0  0  0  0  0 31  0  0
    3.9187   35.5664   40.6676 O   0  0  0  0  0  0  0  0  0 32  0  0
    6.0084   48.2435   41.6188 O   0  0  0  0  0  0  0  0  0 33  0  0
    3.2231   48.2568   41.2785 O   0  0  0  0  0  0  0  0  0 34  0  0
    5.3295   49.1577   37.5589 F   0  0  0  0  0  0  0  0  0 35  0  0
    4.6563   46.0018   41.6631 H   0  0  0  0  0  0  0  0  0 36  0  0
    4.6201   45.4856   38.6196 H   0  0  0  0  0  0  0  0  0 37  0  0
    6.0907   45.7979   39.5956 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.7867   43.3889   39.2191 H   0  0  0  0  0  0  0  0  0 39  0  0
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    3.2775   43.4567   38.9772 H   0  0  0  0  0  0  0  0  0 41  0  0
    1.8918   43.7183   41.0300 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.3751   43.9757   42.0063 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.6107   47.7125   39.3163 H   0  0  0  0  0  0  0  0  0 44  0  0
    6.0813   47.8716   39.5630 H   0  0  0  0  0  0  0  0  0 45  0  0
    5.0183   51.6288   37.0692 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.7814   53.6779   43.2874 H   0  0  0  0  0  0  0  0  0 47  0  0
    4.7198   54.2104   40.9547 H   0  0  0  0  0  0  0  0  0 48  0  0
    4.1294   41.7323   41.2469 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.9455   41.1981   38.3349 H   0  0  0  0  0  0  0  0  0 50  0  0
    5.4756   41.3164   39.3110 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.1888   49.6163   45.6634 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.1173   49.4747   44.1319 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.3294   49.2964   44.1181 H   0  0  0  0  0  0  0  0  0 54  0  0
    5.8576   39.6895   41.0720 H   0  0  0  0  0  0  0  0  0 55  0  0
    2.4354   36.9759   38.9124 H   0  0  0  0  0  0  0  0  0 56  0  0
    6.3099   34.7996   42.9663 H   0  0  0  0  0  0  0  0  0 57  0  0
    4.6523   35.4304   43.2752 H   0  0  0  0  0  0  0  0  0 58  0  0
    5.8047   34.7465   40.5300 H   0  0  0  0  0  0  0  0  0 59  0  0
    4.6049   33.7507   41.4215 H   0  0  0  0  0  0  0  0  0 60  0  0
    6.8897   48.6902   41.6373 H   0  0  0  0  0  0  0  0  0 61  0  0
    3.6324   48.1764   42.1757 H   0  0  0  0  0  0  0  0  0 62  0  0
    2.7237   41.5617   40.3478 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  2 36  1  0
  3  4  1  0
  3 37  1  0
  3 38  1  0
  4  5  1  0
  4 39  1  0
  4 40  1  0
  5  6  1  0
  5 19  1  0
  5 41  1  0
  6  1  1  0
  6 42  1  0
  6 43  1  0
  7  8  1  0
  7 34  1  0
  7 44  1  0
  8  9  1  0
  8 33  1  0
  8 45  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 46  1  0
 14  9  1  0
 14 35  1  0
 15 16  2  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 17 47  1  0
 18 11  1  0
 18 48  1  0
 19 20  1  0
 19 49  1  0
 20 23  1  0
 20 50  1  0
 20 51  1  0
 21 22  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 24  2  0
 24 25  1  0
 24 55  1  0
 25 26  2  0
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 26 27  1  0
 27 28  2  0
 27 56  1  0
 28 23  1  0
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 30 31  1  0
 30 57  1  0
 30 58  1  0
 31 32  1  0
 31 59  1  0
 31 60  1  0
 32 26  1  0
 33 61  1  0
 34 62  1  0
 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp150

> <MolNumber>
150

> <ConfNumber>
2

> <IC50>
8

$$$$
comp150
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
    4.0248   45.3477   40.3138 O   0  0  0  0  0  0  0  0  0  1  0  0
    5.2438   46.0458   40.6560 C   0  0  1  0  0  0  0  0  0  2  0  0
    6.4406   45.3664   39.9355 C   0  0  0  0  0  0  0  0  0  3  0  0
    6.5271   43.9128   40.3844 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2292   43.2128   40.0175 C   0  0  2  0  0  0  0  0  0  5  0  0
    4.0664   43.9635   40.7339 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0915   47.5430   40.2343 C   0  0  2  0  0  0  0  0  0  7  0  0
    6.3552   48.3718   40.6008 C   0  0  1  0  0  0  0  0  0  8  0  0
    6.1477   49.8098   40.1619 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.7904   50.7679   41.0178 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.6301   52.1255   40.5397 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.8163   52.4185   39.3150 N   0  0  0  0  0  0  0  0  0 12  0  0
    6.1851   51.4363   38.3812 C   0  0  0  0  0  0  0  0  0 13  0  0
    6.3540   50.1725   38.7642 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.5724   50.4943   42.3709 N   0  0  0  0  0  0  0  0  0 15  0  0
    5.2469   51.4106   43.1981 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.0832   52.8119   42.7651 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.2657   53.1483   41.4913 C   0  0  0  0  0  0  0  0  0 18  0  0
    5.3472   41.7873   40.4383 N   0  3  0  0  0  0  0  0  0 19  0  0
    4.1648   40.9773   40.0752 C   0  0  0  0  0  0  0  0  0 20  0  0
    5.0405   51.0849   44.5364 O   0  0  0  0  0  0  0  0  0 21  0  0
    5.2435   49.6825   44.7319 C   0  0  0  0  0  0  0  0  0 22  0  0
    4.3881   39.5662   40.5182 C   0  0  0  0  0  0  0  0  0 23  0  0
    4.0176   38.5617   39.7288 C   0  0  0  0  0  0  0  0  0 24  0  0
    4.2419   37.1987   40.1663 C   0  0  0  0  0  0  0  0  0 25  0  0
    4.8080   36.9697   41.3502 C   0  0  0  0  0  0  0  0  0 26  0  0
    5.2018   38.1161   42.1717 C   0  0  0  0  0  0  0  0  0 27  0  0
    4.9951   39.3074   41.7641 N   0  0  0  0  0  0  0  0  0 28  0  0
    3.8353   35.8826   39.1937 S   0  0  0  0  0  0  0  0  0 29  0  0
    4.4177   34.3949   39.8212 C   0  0  0  0  0  0  0  0  0 30  0  0
    4.3058   34.5266   41.3443 C   0  0  0  0  0  0  0  0  0 31  0  0
    5.0276   35.6678   41.8265 O   0  0  0  0  0  0  0  0  0 32  0  0
    6.5631   48.2698   42.0094 O   0  0  0  0  0  0  0  0  0 33  0  0
    3.9677   48.0948   40.9214 O   0  0  0  0  0  0  0  0  0 34  0  0
    6.7120   49.2423   37.8663 F   0  0  0  0  0  0  0  0  0 35  0  0
    5.3990   45.9947   41.7424 H   0  0  0  0  0  0  0  0  0 36  0  0
    6.2858   45.4077   38.8484 H   0  0  0  0  0  0  0  0  0 37  0  0
    7.3781   45.8732   40.1918 H   0  0  0  0  0  0  0  0  0 38  0  0
    7.3679   43.4185   39.8797 H   0  0  0  0  0  0  0  0  0 39  0  0
    6.6728   43.8696   41.4728 H   0  0  0  0  0  0  0  0  0 40  0  0
    5.0836   43.2590   38.9295 H   0  0  0  0  0  0  0  0  0 41  0  0
    3.1075   43.4901   40.4874 H   0  0  0  0  0  0  0  0  0 42  0  0
    4.2245   43.9236   41.8204 H   0  0  0  0  0  0  0  0  0 43  0  0
    4.9218   47.5993   39.1501 H   0  0  0  0  0  0  0  0  0 44  0  0
    7.2025   47.9548   40.0478 H   0  0  0  0  0  0  0  0  0 45  0  0
    6.3338   51.7036   37.3660 H   0  0  0  0  0  0  0  0  0 46  0  0
    4.8174   53.5549   43.4738 H   0  0  0  0  0  0  0  0  0 47  0  0
    5.1482   54.1551   41.1789 H   0  0  0  0  0  0  0  0  0 48  0  0
    6.1652   41.3796   39.9666 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.2938   41.3685   40.6125 H   0  0  0  0  0  0  0  0  0 50  0  0
    3.9694   41.0065   38.9944 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.0795   49.4323   45.7895 H   0  0  0  0  0  0  0  0  0 52  0  0
    6.2729   49.4173   44.4469 H   0  0  0  0  0  0  0  0  0 53  0  0
    4.5340   49.1191   44.1063 H   0  0  0  0  0  0  0  0  0 54  0  0
    3.5664   38.7566   38.7895 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.6584   37.9542   43.1149 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.8272   33.5459   39.4477 H   0  0  0  0  0  0  0  0  0 57  0  0
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    4.6834   33.6134   41.8262 H   0  0  0  0  0  0  0  0  0 60  0  0
    7.3731   48.7766   42.2630 H   0  0  0  0  0  0  0  0  0 61  0  0
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    5.4908   41.7483   41.4563 H   0  0  0  0  0  0  0  0  0 63  0  0
  2  1  1  0
  2  3  1  0
  2  7  1  0
  2 36  1  0
  3  4  1  0
  3 37  1  0
  3 38  1  0
  4  5  1  0
  4 39  1  0
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  5  6  1  0
  5 19  1  0
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  6  1  1  0
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  7  8  1  0
  7 34  1  0
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  8  9  1  0
  8 33  1  0
  8 45  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 46  1  0
 14  9  1  0
 14 35  1  0
 15 16  2  0
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 16 21  1  0
 17 18  2  0
 17 47  1  0
 18 11  1  0
 18 48  1  0
 19 20  1  0
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 20 50  1  0
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 21 22  1  0
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 23 24  2  0
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 24 55  1  0
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 27 56  1  0
 28 23  1  0
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 30 57  1  0
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 31 32  1  0
 31 59  1  0
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 32 26  1  0
 33 61  1  0
 34 62  1  0
 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp150

> <MolNumber>
150

> <ConfNumber>
3

> <IC50>
8

$$$$
comp151
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    5.1948   53.5004   40.8185 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3396   53.0677   42.1306 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9865   39.4920   41.0943 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.9814   52.1197   37.5083 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.2284   50.3299   39.0339 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.1552   52.5967   39.7637 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.2680   51.2335   40.0889 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.0836   50.7627   37.7220 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.2284   38.1311   40.9338 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0505   40.3658   41.0022 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.5405   37.7366   40.7052 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.4419   51.7106   42.3442 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.9787   44.3586   39.2030 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.8040   45.8713   39.3151 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.0804   35.4613   41.1185 C   0  0  0  0  0  0  0  0  0 15  0  0
    5.3629   44.6973   39.9115 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.6978   35.4899   40.4990 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.0907   43.8820   40.1409 C   0  0  2  0  0  0  0  0  0 18  0  0
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    5.6336   49.8294   43.7865 C   0  0  0  0  0  0  0  0  0 20  0  0
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    4.0041   48.0837   39.3493 C   0  0  2  0  0  0  0  0  0 23  0  0
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    6.5538   38.6281   40.6071 N   0  0  0  0  0  0  0  0  0 27  0  0
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    5.9368   36.4381   40.5249 O   0  0  0  0  0  0  0  0  0 29  0  0
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    5.5854   51.2422   43.6229 O   0  0  0  0  0  0  0  0  0 33  0  0
    5.0442   49.9013   36.6986 F   0  0  0  0  0  0  0  0  0 34  0  0
    2.8538   37.0052   41.0204 S   0  0  0  0  0  0  0  0  0 35  0  0
    5.1119   54.5677   40.6231 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3691   53.7779   42.9490 H   0  0  0  0  0  0  0  0  0 37  0  0
    2.9846   39.8685   41.2819 H   0  0  0  0  0  0  0  0  0 38  0  0
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M  CHG  1  28   1
M  END
> <Name>
comp151

> <MolNumber>
151

> <ConfNumber>
1

> <IC50>
8

$$$$
comp151
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp151

> <MolNumber>
151

> <ConfNumber>
2

> <IC50>
8

$$$$
comp152
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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    3.3522   46.1479   39.9046 C   0  0  1  0  0  0  0  0  0  2  0  0
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 30 56  1  0
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 32 26  1  0
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 19 62  1  0
M  CHG  1  19   1
M  END
> <Name>
comp152

> <MolNumber>
152

> <ConfNumber>
1

> <IC50>
8

$$$$
comp152
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
    4.7342   45.9808   40.5404 O   0  0  0  0  0  0  0  0  0  1  0  0
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M  CHG  1  19   1
M  END
> <Name>
comp152

> <MolNumber>
152

> <ConfNumber>
2

> <IC50>
8

$$$$
comp152
  SciTegic12282321193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp152

> <MolNumber>
152

> <ConfNumber>
3

> <IC50>
8

$$$$
comp153
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp153

> <MolNumber>
153

> <ConfNumber>
1

> <IC50>
2

$$$$
comp154
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp154

> <MolNumber>
154

> <ConfNumber>
1

> <IC50>
2

$$$$
comp154
  SciTegic12282321193D

 64 68  0  0  0  0            999 V2000
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 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp154

> <MolNumber>
154

> <ConfNumber>
2

> <IC50>
2

$$$$
comp155
  SciTegic12282321193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp155

> <MolNumber>
155

> <ConfNumber>
1

> <IC50>
0.5

$$$$
comp156
  SciTegic12282321193D

 62 67  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp156

> <MolNumber>
156

> <ConfNumber>
1

> <IC50>
0.29

$$$$
comp157
  SciTegic12282321193D

 61 66  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp157

> <MolNumber>
157

> <ConfNumber>
1

> <IC50>
1.47

$$$$
comp157
  SciTegic12282321193D

 61 66  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp157

> <MolNumber>
157

> <ConfNumber>
2

> <IC50>
1.47

$$$$
comp158
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
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  1  3  1  0
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 17 44  1  0
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 29 64  1  0
 32 65  1  0
 32 66  1  0
M  CHG  1  32   1
M  END
> <Name>
comp158

> <MolNumber>
158

> <ConfNumber>
1

> <IC50>
1.66

$$$$
comp158
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
    5.3526   53.1794   41.4139 C   0  0  0  0  0  0  0  0  0  1  0  0
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 32 65  1  0
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M  CHG  1  32   1
M  END
> <Name>
comp158

> <MolNumber>
158

> <ConfNumber>
2

> <IC50>
1.66

$$$$
comp159
  SciTegic12282321193D

 62 67  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp159

> <MolNumber>
159

> <ConfNumber>
1

> <IC50>
0.21

$$$$
comp159
  SciTegic12282321193D

 62 67  0  0  0  0            999 V2000
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    5.6682   54.2773   41.3669 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.2011   53.3550   43.5994 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.8969   49.6647   41.8862 H   0  0  0  0  0  0  0  0  0 40  0  0
    2.8019   37.4939   39.2872 H   0  0  0  0  0  0  0  0  0 41  0  0
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    3.4577   44.7052   41.9002 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.9131   44.3233   39.3927 H   0  0  0  0  0  0  0  0  0 47  0  0
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    3.2872   42.2852   40.3627 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  6  2  0
  2 10  2  0
  3  8  2  0
  3 10  1  0
  4  9  1  0
  4 11  2  0
  5  7  2  0
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  6  7  1  0
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 28 60  1  0
 31 61  1  0
 31 62  1  0
M  CHG  1  31   1
M  END
> <Name>
comp159

> <MolNumber>
159

> <ConfNumber>
2

> <IC50>
0.21

$$$$
comp160
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
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    5.4139   54.3052   38.7740 C   0  0  0  0  0  0  0  0  0  5  0  0
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    5.8297   51.2851   40.9614 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.5492   37.6606   40.6981 C   0  0  0  0  0  0  0  0  0  9  0  0
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    3.8847   39.8806   40.0594 C   0  0  0  0  0  0  0  0  0 11  0  0
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    5.6378   54.1849   37.4344 O   0  0  0  0  0  0  0  0  0 35  0  0
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    3.3065   40.7249   39.1964 F   0  0  0  0  0  0  0  0  0 38  0  0
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  1  2  1  0
  1  6  2  0
  2 10  2  0
  3  8  2  0
  3 10  1  0
  4  9  1  0
  4 11  2  0
  5  7  2  0
  5 35  1  0
  6  7  1  0
  6  8  1  0
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  9 14  2  0
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 17 36  1  0
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 24 32  1  0
 25 26  1  0
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 26 31  1  0
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 29 64  1  0
 32 65  1  0
 32 66  1  0
M  CHG  1  32   1
M  END
> <Name>
comp160

> <MolNumber>
160

> <ConfNumber>
1

> <IC50>
0.23

$$$$
comp160
  SciTegic12282321193D

 66 71  0  0  0  0            999 V2000
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    5.7161   54.0154   38.4034 C   0  0  0  0  0  0  0  0  0  5  0  0
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    3.8069   37.6048   41.0958 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4309   51.8076   42.9959 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.0089   39.4079   42.1361 C   0  0  0  0  0  0  0  0  0 11  0  0
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 19 22  1  0
 20 31  1  0
 21 31  1  0
 22 32  1  0
 23 37  1  0
 24 32  1  0
 25 26  1  0
 25 30  1  0
 26 31  1  0
 27 35  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 29 64  1  0
 32 65  1  0
 32 66  1  0
M  CHG  1  32   1
M  END
> <Name>
comp160

> <MolNumber>
160

> <ConfNumber>
2

> <IC50>
0.23

$$$$
