ligand_44
  DSViewer          3D                             0

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M  END
> <OBJECTID>
9223372036858118156

> <index>
45

> <pki-trypsin>
5.921

$$$$
ligand_53
  SciTegic09162216423D

 78 82  0  0  1  0            999 V2000
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M  CHG  1  52   1
M  END
> <Name>
ligand_53

> <OBJECTID>
9223372041153085452

> <index>
53

> <pki-trypsin>
5.921

$$$$
ligand_45
  SciTegic09162216423D

 64 67  0  0  1  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
ligand_45

> <OBJECTID>
9223372045448052748

> <index>
44

> <pki-trypsin>
5.4439998

$$$$
ligand_30
  SciTegic09162216423D

 61 63  0  0  1  0            999 V2000
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   -7.4280   -0.5820   -0.3100 C   0  0
   -8.2680   -1.1710   -0.6630 H   0  0
   -6.1330   -1.0710   -0.4470 C   0  0
   -5.9890   -2.0400   -0.9160 H   0  0
   -3.7240   -0.7790   -0.1750 C   0  0
   -3.5370   -1.7310   -0.6660 H   0  0
   -2.6450    0.0000    0.2530 C   0  0
   -2.8540    1.2510    0.8420 C   0  0
   -2.0110    1.8650    1.1430 H   0  0
   -4.1580    1.7240    1.0150 C   0  0
   -4.3100    2.7040    1.4590 H   0  0
   -0.9500   -0.4910   -0.2070 S   0  0
   -0.9940   -1.7920   -0.8400 O   0  0
   -0.3560    0.6510   -0.8960 O   0  0
  1  2  1  0
  1  3  1  0
  1 59  1  0
  3  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  5  8  2  0
  6  7  1  0
  6 22  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
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 54 59  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
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 59 61  2  0
M  CHG  1  35   1
M  END
> <Name>
ligand_30

> <OBJECTID>
9223372049743020044

> <index>
31

> <pki-trypsin>
5.3979998

$$$$
ligand_9
  SciTegic09162216423D

 68 71  0  0  1  0            999 V2000
   -0.9940   -0.7060    0.5290 N   0  0
   -1.0840   -1.6300    0.9960 H   0  0
    0.4600   -0.3790    0.2870 C   0  0  3  0  0  0
    0.5900   -0.0480   -0.7460 H   0  0
    1.1870   -1.7300    0.4890 C   0  0
    2.4860   -1.8500   -0.0220 N   0  0
    0.6440   -2.6190    1.1360 O   0  0
    0.9650    0.6820    1.3060 C   0  0
    2.0550    0.7600    1.2420 H   0  0
    0.7470    0.3170    2.3180 H   0  0
    0.3990    2.1020    1.1690 C   0  0
    0.2460    2.8910    2.3160 C   0  0
    0.4840    2.4750    3.2890 H   0  0
    0.1160    2.6960   -0.0730 C   0  0
    0.2870    2.1260   -0.9800 H   0  0
   -0.1930    4.2130    2.2270 C   0  0
   -0.2850    4.8170    3.1290 H   0  0
   -0.4230    4.0010   -0.1820 C   0  0
   -0.5330    4.7650    0.9930 C   0  0
   -0.9030    5.7920    0.9710 H   0  0
    3.1810   -3.1270    0.1540 C   0  0
    2.7150   -3.7100    0.9540 H   0  0
    3.0690   -3.6940   -0.7760 H   0  0
    4.6560   -2.9160    0.4760 C   0  0
    4.7500   -2.4720    1.4740 H   0  0
    5.1610   -3.8880    0.5150 H   0  0
    5.3320   -2.0040   -0.5580 C   0  0
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    4.5480   -0.6850   -0.6910 C   0  0
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    2.5630    0.0130   -1.0360 H   0  0
    6.7830   -1.7820   -0.1440 C   0  0
    7.5550   -2.6920    0.1310 O   0  0
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    8.4920   -0.2040    0.1460 C   0  0
    8.7060   -0.5440    1.1650 H   0  0
    9.1500   -0.7010   -0.5750 H   0  0
    8.6640    0.8750    0.0920 H   0  0
   -1.6000    3.5750   -2.2180 N   0  3
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   -6.3060   -1.0500    0.5950 C   0  0
   -7.6610   -1.2010    0.9760 C   0  0
   -8.1430   -0.5150    1.6760 H   0  0
   -8.4160   -2.2470    0.4560 C   0  0
   -9.4570   -2.3560    0.7490 H   0  0
   -7.8600   -3.1580   -0.4310 C   0  0
   -8.4620   -3.9710   -0.8240 H   0  0
   -6.5340   -3.0310   -0.8200 C   0  0
   -6.1210   -3.7540   -1.5170 H   0  0
   -4.4070   -1.8530   -0.7330 C   0  0
   -3.9700   -2.5430   -1.4510 H   0  0
   -3.6280   -0.8200   -0.2220 C   0  0
   -4.1500    0.0950    0.6960 C   0  0
   -3.5170    0.8800    1.1010 H   0  0
   -5.4880   -0.0110    1.0900 C   0  0
   -5.8900    0.7160    1.7920 H   0  0
   -1.9510   -0.5800   -0.8690 S   0  0
   -1.6090   -1.7030   -1.7150 O   0  0
   -1.8780    0.7870   -1.3710 O   0  0
  1  2  1  0
  1  3  1  0
  1 66  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 32  1  0
  8  9  1  0
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 66 67  2  0
 66 68  2  0
M  CHG  1  42   1
M  END
> <Name>
ligand_9

> <OBJECTID>
9223372054037987340

> <index>
9

> <pki-trypsin>
7.4439998

$$$$
ligand_15
  SciTegic09162216423D

 62 64  0  0  1  0            999 V2000
   -1.0340   -0.7220    0.9560 N   0  3
   -1.1200   -1.5420    1.5780 H   0  0
    0.4190   -0.2890    0.8780 C   0  0  3  0  0  0
    0.6060    0.1600   -0.1030 H   0  0
    1.2780   -1.5440    0.9960 C   0  0
    0.8850   -2.4970    1.6600 O   0  0
    0.7560    0.7120    2.0310 C   0  0
    1.7600    0.5260    2.4280 H   0  0
    0.0570    0.6020    2.8680 H   0  0
    0.6790    2.1330    1.5110 C   0  0
    1.7710    3.0100    1.5800 C   0  0
    2.6490    2.7570    2.1690 H   0  0
   -0.4270    2.5010    0.7540 C   0  0
   -1.2760    1.8270    0.7010 H   0  0
    1.7670    4.1820    0.8240 C   0  0
    2.6300    4.8330    0.8560 H   0  0
   -0.3880    3.5920   -0.1050 C   0  0
    0.7130    4.4640   -0.0460 C   0  0
    0.7720    5.3530   -0.6770 H   0  0
   -2.6640    3.5480   -0.8270 N   0  3
   -3.3850    3.4690   -1.5330 H   0  0
   -2.9710    3.6810    0.1320 H   0  0
   -1.3920    3.6370   -1.1550 C   0  0
   -1.0250    3.6460   -2.4180 N   0  0
   -0.0430    3.6710   -2.6740 H   0  0
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    5.0880   -1.7270   -1.1330 C   0  0
    5.0370   -1.5640   -2.2150 H   0  0
    4.6370   -0.4370   -0.4250 C   0  0
    5.0680   -0.3880    0.5820 H   0  0
    5.0140    0.4340   -0.9700 H   0  0
    3.1190   -0.3600   -0.3150 C   0  0
    2.8390    0.5670    0.1860 H   0  0
    2.6620   -0.3540   -1.3110 H   0  0
    2.5600   -1.5020    0.4210 N   0  0
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    4.0760   -2.5890    1.3470 H   0  0
    2.7690   -3.5850    0.6990 H   0  0
    4.1770   -2.9250   -0.7940 C   0  0
    3.4610   -3.0620   -1.6130 H   0  0
    4.7540   -3.8530   -0.7300 H   0  0
    6.5460   -2.0320   -0.7840 C   0  0
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    7.1900   -1.1820   -1.0340 H   0  0
   -3.4990   -1.2190   -0.1650 C   0  0
   -4.1540   -0.2900    0.6520 C   0  0
   -3.6110    0.5250    1.1170 H   0  0
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   -6.0420    0.2950    1.4960 H   0  0
   -6.2300   -1.4770    0.2710 C   0  0
   -5.5680   -2.3780   -0.5740 C   0  0
   -6.1160   -3.1770   -1.0640 H   0  0
   -4.2000   -2.2510   -0.7940 C   0  0
   -3.6840   -2.9440   -1.4540 H   0  0
   -7.7100   -1.5920    0.4720 C   0  0
   -8.2360   -1.0130   -0.2940 H   0  0
   -8.0290   -2.6370    0.4090 H   0  0
   -7.9970   -1.2170    1.4600 H   0  0
   -1.7520   -1.0000   -0.5640 S   0  0
   -1.2570   -2.2620   -1.0700 O   0  0
   -1.6560    0.2260   -1.3360 O   0  0
  1  2  1  0
  1  3  1  0
  1 60  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
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 56 59  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_15

> <OBJECTID>
9223372058332954636

> <index>
15

> <pki-trypsin>
6.2839999

$$$$
ligand_43
  SciTegic09162216423D

 69 73  0  0  1  0            999 V2000
   -0.9520   -0.5570    0.9690 N   0  0
   -1.2660    0.1420    1.6470 H   0  0
    0.5610   -0.5960    0.8410 C   0  0  3  0  0  0
    0.8060   -0.3900   -0.1970 H   0  0
    1.0470   -2.0270    1.1620 C   0  0
    2.2970   -2.4180    0.6510 N   0  0
    0.3840   -2.7770    1.8700 O   0  0
    1.2260    0.4230    1.8140 C   0  0
    2.3080    0.2690    1.8350 H   0  0
    0.8730    0.2040    2.8300 H   0  0
    0.9940    1.9110    1.5380 C   0  0
    1.0650    2.8210    2.5990 C   0  0
    1.2420    2.4700    3.6130 H   0  0
    0.8210    2.4310    0.2450 C   0  0
    0.8510    1.7550   -0.6020 H   0  0
    0.9240    4.1880    2.3770 C   0  0
    0.9840    4.8740    3.2180 H   0  0
    0.6010    3.8050    0.0010 C   0  0
    0.6860    4.6830    1.0960 C   0  0
    0.5470    5.7600    0.9780 H   0  0
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    2.2600   -4.4810    0.4100 H   0  0
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   -4.3860   -1.3870   -0.5980 C   0  0
   -3.9720   -2.1980   -1.1930 H   0  0
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   -4.0400    0.6660    0.6550 C   0  0
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   -1.7600   -0.4450   -0.5320 S   0  0
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   -1.4520    0.8640   -1.0980 O   0  0
  1  2  1  0
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  3  4  1  0
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 67 69  2  0
M  CHG  1  43   1
M  END
> <Name>
ligand_43

> <OBJECTID>
9223372062627921932

> <index>
43

> <pki-trypsin>
5.921

$$$$
ligand_50
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.6220   -0.5920    0.6810 N   0  0
   -0.9150    0.0280    1.4410 H   0  0
    0.8560   -0.4520    0.3450 C   0  0  3  0  0  0
    0.9430   -0.1650   -0.7040 H   0  0
    1.5150   -1.8440    0.5310 C   0  0
    2.7710   -2.0360   -0.0870 N   0  0
    1.0160   -2.6790    1.2800 O   0  0
    1.5500    0.5900    1.2690 C   0  0
    2.6320    0.5720    1.1020 H   0  0
    1.4030    0.2750    2.3090 H   0  0
    1.0990    2.0470    1.1370 C   0  0
    1.1580    2.8790    2.2590 C   0  0
    1.4840    2.4810    3.2150 H   0  0
    0.7100    2.6250   -0.0840 C   0  0
    0.7230    2.0180   -0.9830 H   0  0
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   -3.8970    0.2180    0.7840 C   0  0
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   -1.2850   -1.5990   -1.5660 O   0  0
   -1.5580    0.8780   -1.1770 O   0  0
  1  2  1  0
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M  CHG  1  39   1
M  END
> <Name>
ligand_50

> <OBJECTID>
9223372066922889228

> <index>
50

> <pki-trypsin>
6.237

$$$$
ligand_6
  SciTegic09162216423D

 71 74  0  0  1  0            999 V2000
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   -1.7480    0.6620    1.7780 H   0  0
    0.3150    0.3320    1.1190 C   0  0  3  0  0  0
    0.5740    0.4490    0.0640 H   0  0
    1.2090   -0.8460    1.6680 C   0  0
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   -0.3390    3.9420    2.2640 C   0  0
   -0.1710    3.7940    3.3260 H   0  0
   -0.2030    3.1750   -0.0060 C   0  0
    0.1140    2.4280   -0.7260 H   0  0
   -0.8850    5.1430    1.8220 C   0  0
   -1.1320    5.9170    2.5450 H   0  0
   -0.8470    4.3500   -0.4720 C   0  0
   -1.1480    5.3500    0.4700 C   0  0
   -1.6150    6.2900    0.1730 H   0  0
    3.3390   -2.0470    1.8930 C   0  0
    2.9800   -2.2810    2.9010 H   0  0
    3.0620   -2.8890    1.2480 H   0  0
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    5.1600   -1.1240    2.6630 H   0  0
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   -4.5440    0.0190    0.5620 C   0  0
   -4.2460    1.0370    0.7930 H   0  0
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   -6.6130    0.3980    0.9790 H   0  0
   -1.9170   -0.4020   -0.2670 S   0  0
   -1.1910   -1.5290   -0.8140 O   0  0
   -2.0040    0.8440   -1.0180 O   0  0
  1  2  1  0
  1  3  1  0
  1 69  1  0
  3  4  1  0
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M  CHG  1  45   1
M  END
> <Name>
ligand_6

> <OBJECTID>
9223372071217856524

> <index>
6

> <pki-trypsin>
6.77

$$$$
ligand_52
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.6590   -0.6390    0.8840 N   0  0
   -0.8910    0.0860    1.5690 H   0  0
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    1.2430   -2.2550    1.0000 C   0  0
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    1.8570    2.5650    2.3560 C   0  0
    2.0460    2.2170    3.3680 H   0  0
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    2.1050    4.6210    2.9130 H   0  0
    1.3550    3.5370   -0.2350 C   0  0
    1.6430    4.4190    0.8210 C   0  0
    1.6480    5.4950    0.6670 H   0  0
    2.8820   -4.0470    0.6010 C   0  0
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  1 63  1  0
  3  4  1  0
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M  CHG  1  39   1
M  END
> <Name>
ligand_52

> <OBJECTID>
9223372075512823820

> <index>
52

> <pki-trypsin>
5.092

$$$$
ligand_61
  SciTegic09162216423D

 79 83  0  0  1  0            999 V2000
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   -2.5740   -1.7250   -1.5810 O   0  0
   -2.5080    0.7820   -1.3040 O   0  0
  1  2  1  0
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M  CHG  1  53   1
M  END
> <Name>
ligand_61

> <OBJECTID>
9223372079807791116

> <index>
61

> <pki-trypsin>
6.5689998

$$$$
ligand_65
  SciTegic09162216423D

 86 88  0  0  1  0            999 V2000
    0.4390    0.2070    0.7110 N   0  3
    0.0260   -0.3000    1.5160 H   0  0
    1.9090   -0.0980    0.5280 C   0  0  3  0  0  0
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    3.3190    6.0440    0.6510 H   0  0
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    3.2330   -1.7300   -1.8470 H   0  0
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   -3.1200    1.1000   -0.0750 C   0  0
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   -8.1630   -1.1800    1.3570 H   0  0
  1  2  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_65

> <OBJECTID>
9223372084102758412

> <index>
65

> <pki-trypsin>
5.6199999

$$$$
ligand_47
  SciTegic09162216423D

 71 74  0  0  1  0            999 V2000
   -0.6870   -0.1120    0.9020 N   0  0
   -0.9890    0.6060    1.5650 H   0  0
    0.8360   -0.1050    0.7080 C   0  0  3  0  0  0
    1.0590    0.0870   -0.3400 H   0  0
    1.3800   -1.5120    1.1000 C   0  0
    2.4840   -2.0780    0.3800 N   0  0
    0.8960   -2.0840    2.0680 O   0  0
    1.4820    0.9670    1.6400 C   0  0
    2.5580    0.8000    1.7120 H   0  0
    1.0940    0.8150    2.6540 H   0  0
    1.2810    2.4410    1.2780 C   0  0
    1.4670    3.4140    2.2700 C   0  0
    1.7340    3.1200    3.2820 H   0  0
    0.9990    2.8840   -0.0260 C   0  0
    0.9430    2.1630   -0.8320 H   0  0
    1.3300    4.7690    1.9770 C   0  0
    1.4770    5.5050    2.7620 H   0  0
    0.7760    4.2450   -0.3280 C   0  0
    0.9730    5.1850    0.6970 C   0  0
    0.8300    6.2510    0.5230 H   0  0
    2.5970   -3.5550    0.5370 C   0  0  3  0  0  0
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  1  2  1  0
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M  CHG  1  45   1
M  END
> <Name>
ligand_47

> <OBJECTID>
9223372088397725708

> <index>
47

> <pki-trypsin>
5.678

$$$$
ligand_46
  SciTegic09162216423D

 56 58  0  0  1  0            999 V2000
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   -5.2320   -1.7590   -0.1280 C   0  0
   -5.8890   -2.6130   -0.2570 H   0  0
   -3.9420   -1.8140   -0.6390 C   0  0
   -3.6110   -2.7070   -1.1630 H   0  0
   -7.0520   -0.5870    1.1450 C   0  0
   -7.7450   -1.1790    0.5390 H   0  0
   -7.0310   -0.9930    2.1610 H   0  0
   -7.4350    0.4380    1.1800 H   0  0
   -1.3950   -0.8000   -1.0430 S   0  0
   -1.1540   -2.1330   -1.5520 O   0  0
   -1.1770    0.3780   -1.8610 O   0  0
  1  2  1  0
  1  3  1  0
  1 54  1  0
  3  4  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_46

> <OBJECTID>
9223372092692693004

> <index>
46

> <pki-trypsin>
5.658

$$$$
ligand_12
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.1830   -0.2800    1.0650 N   0  0
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    1.3200   -0.1560    0.9010 C   0  0  3  0  0  0
    1.5530   -0.0300   -0.1580 H   0  0
    1.9390   -1.4840    1.4160 C   0  0
    3.1360   -1.9260    0.8140 N   0  0
    1.4450   -2.0730    2.3700 O   0  0
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    2.9670    1.0400    1.7000 H   0  0
    1.6140    0.8630    2.7940 H   0  0
    1.3910    2.4380    1.3500 C   0  0
    1.2210    3.4120    2.3420 C   0  0
    1.3960    3.1580    3.3840 H   0  0
    1.1960    2.8260    0.0150 C   0  0
    1.3950    2.1110   -0.7760 H   0  0
    0.8380    4.7140    2.0160 C   0  0
    0.7270    5.4580    2.8040 H   0  0
    0.7220    4.1130   -0.3340 C   0  0
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   -1.0350   -0.4000   -0.4100 S   0  0
   -0.6810   -1.6640   -1.0200 O   0  0
   -0.8480    0.8550   -1.1310 O   0  0
    4.0100   -3.0440   -2.0460 C   0  0
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    2.6590   -4.2900   -0.8840 H   0  0
    4.0750   -5.1140   -1.5210 H   0  0
  1  2  1  0
  1  3  1  0
  1 57  1  0
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M  CHG  1  33   1
M  END
> <Name>
ligand_12

> <OBJECTID>
9223372096987660300

> <index>
12

> <pki-trypsin>
6.2600002

$$$$
ligand_58
  SciTegic09162216423D

 81 85  0  0  1  0            999 V2000
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   -3.0540    0.2230    1.5690 H   0  0
   -1.1040   -0.2110    0.8170 C   0  0  3  0  0  0
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   -1.3150    3.2810    2.4430 C   0  0
   -1.1170    2.9940    3.4720 H   0  0
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   -1.7140    4.5870    2.1730 C   0  0
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   -2.8380   -1.6610   -1.2990 O   0  0
   -3.3220    0.8140   -1.1840 O   0  0
  1  2  1  0
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M  CHG  1  55   1
M  END
> <Name>
ligand_58

> <OBJECTID>
9223372101282627596

> <index>
58

> <pki-trypsin>
7

$$$$
ligand_5
  SciTegic09162216423D

 84 87  0  0  1  0            999 V2000
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   -0.0650    0.6530    1.2240 H   0  0
    1.8740    0.1080    0.3440 C   0  0  3  0  0  0
    2.0850    0.3720   -0.6960 H   0  0
    2.6030   -1.2730    0.6130 C   0  0
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    3.5400    1.1930    1.2670 H   0  0
    2.1800    0.9130    2.3240 H   0  0
    1.9800    2.6280    1.0440 C   0  0
    1.7770    3.4820    2.1320 C   0  0
    1.9070    3.1100    3.1440 H   0  0
    1.8150    3.1580   -0.2490 C   0  0
    2.0310    2.5270   -1.1060 H   0  0
    1.4100    4.8110    1.9410 C   0  0
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    1.3370    4.4750   -0.4660 C   0  0
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    0.8560    6.3450    0.5560 H   0  0
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   10.0460   -1.8580    1.1920 H   0  0
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  1 62  1  0
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M  CHG  1  41   1
M  END
> <Name>
ligand_5

> <OBJECTID>
9223372105577594892

> <index>
5

> <pki-trypsin>
6.119

$$$$
ligand_86
  SciTegic09162216423D

 73 74  0  0  1  0            999 V2000
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M  END
> <Name>
ligand_86

> <OBJECTID>
9223372109872562188

> <index>
87

> <pki-trypsin>
4.585

$$$$
ligand_74
  SciTegic09162216423D

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M  CHG  1  20   1
M  END
> <Name>
ligand_74

> <OBJECTID>
9223372114167529484

> <index>
75

> <pki-trypsin>
6.4949999

$$$$
ligand_77
  SciTegic09162216423D

 59 62  0  0  1  0            999 V2000
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M  END
> <Name>
ligand_77

> <OBJECTID>
9223372118462496780

> <index>
78

> <pki-trypsin>
6.3569999

$$$$
ligand_68
  SciTegic09162216423D

 59 60  0  0  1  0            999 V2000
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 57 58  2  0
 57 59  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_68

> <OBJECTID>
9223372122757464076

> <index>
68

> <pki-trypsin>
3.8540001

$$$$
ligand_39
  SciTegic09162216423D

 90 92  0  0  1  0            999 V2000
    0.1230    0.2640    0.6390 N   0  3
   -0.2450   -0.2790    1.4410 H   0  0
    1.6000   -0.0070    0.4200 C   0  0  3  0  0  0
    1.8490    0.2280   -0.6170 H   0  0
    1.8590   -1.5030    0.7100 C   0  0
    1.2140   -2.0620    1.5880 O   0  0
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    3.4830    0.4690    1.3820 H   0  0
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    2.8280    6.1720    0.5790 H   0  0
    0.9340    6.2770   -1.2800 N   0  3
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   -7.3400   -1.2550    1.3940 C   0  0
   -6.9350   -2.2550    1.5780 H   0  0
   -7.0270   -0.6090    2.2200 H   0  0
   -8.4320   -1.3270    1.4200 H   0  0
  1  2  1  0
  1  3  1  0
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  3  4  1  0
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  3  7  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_39

> <OBJECTID>
9223372127052431372

> <index>
39

> <pki-trypsin>
6.1020002

$$$$
ligand_22
  SciTegic09162216423D

 67 70  0  0  1  0            999 V2000
   -0.9180   -0.4440    0.9360 N   0  0
   -0.9360   -1.3470    1.4520 H   0  0
    0.5620   -0.0630    0.7310 C   0  0  3  0  0  0
    0.7540    0.1840   -0.3160 H   0  0
    1.3880   -1.3540    1.0690 C   0  0
    2.7630   -1.4400    0.6900 N   0  0
    0.8200   -2.2550    1.6770 O   0  0
    0.9600    1.1070    1.6700 C   0  0
    2.0500    1.1950    1.7120 H   0  0
    0.6390    0.8510    2.6860 H   0  0
    0.4060    2.4920    1.3220 C   0  0
    0.2150    3.4190    2.3500 C   0  0
    0.4170    3.1380    3.3790 H   0  0
    0.1540    2.9140    0.0040 C   0  0
    0.3660    2.2320   -0.8130 H   0  0
   -0.2450    4.7050    2.0780 C   0  0
   -0.3830    5.4070    2.8950 H   0  0
   -0.4110    4.1820   -0.2860 C   0  0
   -0.5660    5.0870    0.7780 C   0  0
   -0.9700    6.0910    0.6200 H   0  0
    3.3960   -2.7590    0.8490 C   0  0
    2.9320   -3.2990    1.6800 H   0  0
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   -5.3250   -4.3230   -1.3180 H   0  0
   -4.0220   -2.1250   -0.5130 C   0  0
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   -4.2800    0.0290    0.5830 C   0  0
   -3.8560    0.9740    0.9110 H   0  0
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   -1.7830   -0.5120   -0.5300 S   0  0
   -1.2210   -1.6210   -1.2720 O   0  0
   -1.8100    0.8260   -1.1100 O   0  0
  1  2  1  0
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M  CHG  1  41   1
M  END
> <Name>
ligand_22

> <OBJECTID>
9223372131347398668

> <index>
22

> <pki-trypsin>
5.9590001

$$$$
ligand_13
  SciTegic09162216423D

 66 69  0  0  1  0            999 V2000
   -0.8430   -0.4070    0.9090 N   0  0
   -1.2620    0.2370    1.5880 H   0  0
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    1.5010   -1.4710    0.9870 C   0  0
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    1.2000    0.9870    1.5770 C   0  0
    2.2910    1.0470    1.5260 H   0  0
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    0.6540    2.3850    1.2830 C   0  0
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    0.7720    2.9890    3.3490 H   0  0
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    0.0800    4.5920    2.1100 C   0  0
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   -1.7460    0.8370   -1.1210 O   0  0
  1  2  1  0
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M  CHG  1  40   1
M  END
> <Name>
ligand_13

> <OBJECTID>
9223372135642365964

> <index>
13

> <pki-trypsin>
6.8540001

$$$$
ligand_38
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
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   -5.9900   -1.5000    2.6900 H   0  0
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   -2.5870    1.7890   -0.5090 S   0  0
   -1.7270    2.4980    0.4200 O   0  0
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M  CHG  1  20   1
M  END
> <Name>
ligand_38

> <OBJECTID>
9223372139937333260

> <index>
38

> <pki-trypsin>
6.2150002

$$$$
ligand_40
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
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   -0.7850    0.2930    1.4560 H   0  0
    0.9870   -0.4160    0.5290 C   0  0  3  0  0  0
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    1.4720    5.1190    2.7760 H   0  0
    0.8360    3.9890   -0.3770 C   0  0
    0.9940    4.8900    0.6920 C   0  0
    0.8130    5.9600    0.5690 H   0  0
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   -3.1520    1.4800    0.9120 H   0  0
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   -1.4350   -0.3170   -0.6610 S   0  0
   -1.1210   -1.4750   -1.4730 O   0  0
   -1.2650    1.0290   -1.1940 O   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  0
  3  4  1  0
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M  CHG  1  39   1
M  END
> <Name>
ligand_40

> <OBJECTID>
9223372144232300556

> <index>
40

> <pki-trypsin>
6.2010002

$$$$
ligand_62
  SciTegic09162216423D

 69 71  0  0  1  0            999 V2000
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M  CHG  1  26   1
M  END
> <Name>
ligand_62

> <OBJECTID>
9223372148527267852

> <index>
62

> <pki-trypsin>
4.4949999

$$$$
ligand_19
  SciTegic09162216423D

 66 70  0  0  1  0            999 V2000
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M  CHG  1  40   1
M  END
> <Name>
ligand_19

> <OBJECTID>
9223372152822235148

> <index>
18

> <pki-trypsin>
6.585

$$$$
ligand_11
  SciTegic09162216423D

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M  CHG  1  41   1
M  END
> <Name>
ligand_11

> <OBJECTID>
9223372157117202444

> <index>
11

> <pki-trypsin>
7.6989999

$$$$
ligand_82
  SciTegic09162216423D

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M  CHG  1  52   1
M  END
> <Name>
ligand_82

> <OBJECTID>
9223372161412169740

> <index>
83

> <pki-trypsin>
6.796

$$$$
ligand_41
  SciTegic09162216423D

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M  END
> <Name>
ligand_41

> <OBJECTID>
9223372165707137036

> <index>
42

> <pki-trypsin>
6.921

$$$$
ligand_28
  SciTegic09162216423D

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    3.0520    4.7520    0.8350 H   0  0
    2.5880   -3.5620    0.5720 O   0  0
    3.2190   -3.2300   -0.6850 C   0  0
    3.4110   -2.1570   -0.7500 H   0  0
    4.5610   -3.9490   -0.7140 C   0  0
    5.1010   -3.7450   -1.6440 H   0  0
    5.1830   -3.6250    0.1270 H   0  0
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    1.3720   -3.1950   -1.8330 H   0  0
    2.8200   -3.5000   -2.8110 H   0  0
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    0.6080    2.1150   -1.6650 H   0  0
    2.1590    3.4630   -1.4620 C   0  0
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   -5.1860    0.7900    0.6520 C   0  0
   -6.5030    1.2380    0.8910 C   0  0
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   -8.2350   -1.2020   -0.7130 H   0  0
   -6.0940   -1.1140   -0.5770 C   0  0
   -5.9670   -2.0240   -1.1590 H   0  0
   -3.6730   -0.8440   -0.3660 C   0  0
   -3.5050   -1.7310   -0.9700 H   0  0
   -2.5780   -0.1100    0.1020 C   0  0
   -2.7680    1.0690    0.8340 C   0  0
   -1.9200    1.6600    1.1640 H   0  0
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   -4.2070    2.4280    1.6730 H   0  0
   -0.9060   -0.5400   -0.4840 S   0  0
   -0.9820   -1.7460   -1.2840 O   0  0
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  3  4  1  0
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 55 56  2  0
 55 57  2  0
M  CHG  1  31   1
M  END
> <Name>
ligand_28

> <OBJECTID>
9223372170002104332

> <index>
28

> <pki-trypsin>
5.8540001

$$$$
ligand_87
  SciTegic09162216423D

 49 50  0  0  1  0            999 V2000
   -0.3530    0.9950   -0.3870 N   0  3
   -0.9210    1.7070   -0.8610 H   0  0
    1.0510    1.4960   -0.1840 C   0  0  3  0  0  0
    1.4740    1.0440    0.7230 H   0  0
    1.0070    2.9970    0.0470 C   0  0
    0.0800    3.6950   -0.3470 O   0  0
    1.9300    1.1680   -1.4330 C   0  0
    2.6290    1.9840   -1.6510 H   0  0
    1.3120    1.0310   -2.3280 H   0  0
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    4.1080   -0.1240   -1.2120 C   0  0
    4.6670    0.7250   -1.6000 H   0  0
    2.0330   -1.2090   -0.6820 C   0  0
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    4.7950   -1.2200   -0.6950 C   0  0
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    1.9150   -3.0650    0.8860 C   0  0
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   -2.7280   -0.0590    0.3800 C   0  0
   -2.8210   -0.8580   -0.7670 C   0  0
   -1.9310   -1.2150   -1.2770 H   0  0
   -4.0780   -1.1770   -1.2620 C   0  0
   -4.1670   -1.7900   -2.1550 H   0  0
   -5.2320   -0.7020   -0.6200 C   0  0
   -5.1160    0.0560    0.5530 C   0  0
   -6.0040    0.4020    1.0730 H   0  0
   -3.8630    0.3800    1.0570 C   0  0
   -3.7770    0.9890    1.9530 H   0  0
   -6.5840   -1.0790   -1.1380 C   0  0
   -6.9070   -2.0230   -0.6880 H   0  0
   -7.3200   -0.3030   -0.9000 H   0  0
   -6.5640   -1.1930   -2.2260 H   0  0
   -1.1140    0.4100    1.0140 S   0  0
   -1.2940    1.5180    1.9270 O   0  0
   -0.4480   -0.8160    1.4120 O   0  0
  1  2  1  0
  1  3  1  0
  1 47  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 20  1  0
  7  8  1  0
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  7 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
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 13 14  1  0
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 15 16  1  0
 15 18  2  0
 17 18  1  0
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 43 44  1  0
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 47 48  2  0
 47 49  2  0
M  CHG  2   1   1  26   1
M  END
> <Name>
ligand_87

> <OBJECTID>
9223372174297071628

> <index>
88

> <pki-trypsin>
4.3369999

$$$$
ligand_36
  SciTegic09162216423D

 72 76  0  0  1  0            999 V2000
   -0.9650   -0.3020    0.9920 N   0  0
   -1.4710    0.3020    1.6430 H   0  0
    0.4780    0.1320    0.7960 C   0  0  3  0  0  0
    0.6610    0.3160   -0.2670 H   0  0
    1.3540   -1.0540    1.2630 C   0  0
    2.6460   -1.1680    0.7260 N   0  0
    0.9640   -1.8150    2.1400 O   0  0
    0.8020    1.3900    1.6530 C   0  0
    1.8690    1.6240    1.5850 H   0  0
    0.6160    1.1430    2.7040 H   0  0
    0.0300    2.6700    1.3110 C   0  0
   -0.3100    3.5620    2.3360 C   0  0
   -0.0600    3.3200    3.3650 H   0  0
   -0.2750    3.0470   -0.0070 C   0  0
    0.0490    2.4170   -0.8270 H   0  0
   -0.9570    4.7670    2.0580 C   0  0
   -1.1980    5.4460    2.8730 H   0  0
   -1.0030    4.2220   -0.3070 C   0  0
   -1.3080    5.0980    0.7510 C   0  0
   -1.8330    6.0400    0.5770 H   0  0
    3.4060   -2.3860    1.0940 C   0  0  3  0  0  0
    3.0030   -2.7690    2.0380 H   0  0
    4.9010   -2.1110    1.3360 C   0  0
    5.0240   -1.7570    2.3670 H   0  0
    5.4740   -3.0410    1.2420 H   0  0
    5.5070   -1.0570    0.4370 C   0  0
    4.7000   -0.2060   -0.3390 C   0  0
    3.1920   -0.3310   -0.3550 C   0  0
    2.8570   -0.7440   -1.3120 H   0  0
    2.7700    0.6720   -0.2690 H   0  0
    3.1840   -3.5320    0.0960 C   0  0
    3.2070   -4.7050    0.4440 O   0  0
    6.8930   -0.8480    0.4620 C   0  0
    7.5200   -1.4710    1.0920 H   0  0
    7.4770    0.1720   -0.2910 C   0  0
    8.5510    0.3390   -0.2450 H   0  0
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   -7.6640   -1.5020    0.6390 C   0  0
   -8.2870   -0.7820    1.1730 H   0  0
   -8.2770   -2.6290    0.1030 C   0  0
   -9.3480   -2.7670    0.2250 H   0  0
   -7.5390   -3.5820   -0.5880 C   0  0
   -8.0350   -4.4550   -1.0020 H   0  0
   -6.1690   -3.4190   -0.7570 C   0  0
   -5.6190   -4.1750   -1.3120 H   0  0
   -4.1370   -2.1050   -0.4330 C   0  0
   -3.5630   -2.8280   -1.0040 H   0  0
   -3.5080   -0.9590    0.0600 C   0  0
   -4.2310    0.0010    0.7790 C   0  0
   -3.7380    0.8880    1.1600 H   0  0
   -5.6060   -0.1790    0.9850 C   0  0
   -6.1650    0.5700    1.5420 H   0  0
   -1.7950   -0.5970   -0.4620 S   0  0
   -1.2070   -1.7820   -1.0510 O   0  0
   -1.8260    0.6560   -1.2010 O   0  0
  1  2  1  0
  1  3  1  0
  1 70  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 28  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
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 11 14  1  0
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 70 72  2  0
M  CHG  1  46   1
M  END
> <Name>
ligand_36

> <OBJECTID>
9223372178592038924

> <index>
36

> <pki-trypsin>
5.921

$$$$
ligand_83
  SciTegic09162216423D

 71 75  0  0  1  0            999 V2000
   -1.5350   -0.3010    0.8690 N   0  0
   -2.0180    0.3180    1.5310 H   0  0
   -0.0270    0.0750    0.6290 C   0  0  3  0  0  0
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    2.2730   -1.1260    0.4710 N   0  0
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    0.3720    1.2800    1.5270 C   0  0
    1.4530    1.4470    1.4820 H   0  0
    0.1540    1.0130    2.5690 H   0  0
   -0.3080    2.6170    1.2140 C   0  0
   -0.5550    3.5110    2.2590 C   0  0
   -0.2980    3.2410    3.2790 H   0  0
   -0.6360    3.0250   -0.0910 C   0  0
   -0.3870    2.3710   -0.9220 H   0  0
   -1.1370    4.7510    2.0160 C   0  0
   -1.3110    5.4320    2.8480 H   0  0
   -1.3240    4.2400   -0.3490 C   0  0
   -1.5290    5.1160    0.7320 C   0  0
   -2.0230    6.0800    0.5970 H   0  0
    3.0200   -2.3840    0.6110 C   0  0
    2.6250   -2.9730    1.4440 H   0  0
    2.8470   -2.9590   -0.3060 H   0  0
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    4.9950   -3.1560    0.8880 H   0  0
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    4.6710    0.5890    0.4810 H   0  0
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   -4.0510   -1.0690   -0.0760 C   0  0
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   -4.5600    0.8020    0.8950 H   0  0
   -6.2430   -0.5370    0.7900 C   0  0
   -6.9050    0.1650    1.2900 H   0  0
   -2.3950   -0.5230   -0.5870 S   0  0
   -1.7430   -1.6020   -1.2990 O   0  0
   -2.5370    0.7910   -1.2030 O   0  0
  1  2  1  0
  1  3  1  0
  1 69  1  0
  3  4  1  0
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  3  8  1  0
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M  CHG  1  45   1
M  END
> <Name>
ligand_83

> <OBJECTID>
9223372182887006220

> <index>
84

> <pki-trypsin>
7.5689998

$$$$
ligand_35
  SciTegic09162216423D

 71 73  0  0  1  0            999 V2000
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M  END
> <Name>
ligand_35

> <OBJECTID>
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> <index>
35

> <pki-trypsin>
6.0040002

$$$$
ligand_64
  SciTegic09162216423D

 58 60  0  0  1  0            999 V2000
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M  CHG  1  32   1
M  END
> <Name>
ligand_64

> <OBJECTID>
9223372191476940812

> <index>
64

> <pki-trypsin>
4.796

$$$$
ligand_63
  SciTegic09162216423D

 52 54  0  0  1  0            999 V2000
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M  END
> <Name>
ligand_63

> <OBJECTID>
9223372195771908108

> <index>
63

> <pki-trypsin>
4.6020002

$$$$
ligand_76
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
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 58 59  1  0
 58 63  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 63 64  2  0
 63 65  2  0
M  CHG  2  27   1  39   1
M  END
> <Name>
ligand_76

> <OBJECTID>
9223372200066875404

> <index>
77

> <pki-trypsin>
5.8860002

$$$$
ligand_49
  SciTegic09162216423D

 74 77  0  0  1  0            999 V2000
   -1.2900   -0.1470    0.6820 N   0  0
   -1.5290    0.5650    1.3780 H   0  0
    0.1830   -0.2810    0.4330 C   0  0  3  0  0  0
    0.3720   -0.0950   -0.6240 H   0  0
    0.5430   -1.7520    0.7830 C   0  0
    1.6430   -2.3210    0.0960 N   0  0
   -0.0570   -2.3460    1.6790 O   0  0
    1.0000    0.7020    1.3030 C   0  0
    2.0610    0.4820    1.1740 H   0  0
    0.7710    0.5070    2.3580 H   0  0
    0.8030    2.2000    1.0290 C   0  0
    1.0130    3.1070    2.0680 C   0  0
    1.2540    2.7430    3.0610 H   0  0
    0.5150    2.7240   -0.2450 C   0  0
    0.4210    2.0450   -1.0850 H   0  0
    0.9040    4.4810    1.8580 C   0  0
    1.0690    5.1630    2.6880 H   0  0
    0.3110    4.1090   -0.4670 C   0  0
    0.5520    4.9850    0.6080 C   0  0
    0.4390    6.0660    0.5020 H   0  0
    1.9140   -3.7260    0.3940 C   0  0
    1.7240   -3.9190    1.4550 H   0  0
    1.2040   -4.3280   -0.1830 H   0  0
    3.3450   -4.1290    0.0650 C   0  0
    4.0410   -3.5930    0.7180 H   0  0
    3.4780   -5.1970    0.2600 H   0  0
    3.6690   -3.8340   -1.3930 C   0  0
    4.7010   -4.1320   -1.6040 H   0  0
    3.0220   -4.4420   -2.0370 H   0  0
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    3.4930   -2.2190   -2.8010 H   0  0
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    2.0890   -0.7500   -1.2540 H   0  0
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    6.1590   -1.1180    1.5070 C   0  0
    6.5970   -1.9320    0.9220 H   0  0
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   -0.2620    4.5820   -1.7500 C   0  0
    0.1400    5.7420   -2.2810 N   0  0
    0.8660    6.2780   -1.8170 H   0  0
   -0.2100    6.1230   -3.1560 H   0  0
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   -8.0450   -0.4290    0.6220 C   0  0
   -8.6250    0.3810    1.0710 H   0  0
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   -8.5700   -3.5990   -0.4970 H   0  0
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   -6.1460   -3.4410   -0.9520 H   0  0
   -4.5970   -1.3200   -0.5060 C   0  0
   -4.0720   -2.1340   -0.9960 H   0  0
   -3.9020   -0.1620   -0.1890 C   0  0
   -4.5600    0.9390    0.3750 C   0  0
   -4.0210    1.8570    0.5890 H   0  0
   -5.9320    0.8600    0.6500 C   0  0
   -6.4350    1.7210    1.0850 H   0  0
   -2.1840   -0.0140   -0.7530 S   0  0
   -1.8630   -1.1540   -1.5870 O   0  0
   -2.0230    1.3430   -1.2630 O   0  0
  1  2  1  0
  1  3  1  0
  1 72  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 32  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 12 16  1  0
 14 15  1  0
 14 18  2  0
 16 17  1  0
 16 19  2  0
 18 19  1  0
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 19 20  1  0
 21 22  1  0
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 27 30  1  0
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 32 33  1  0
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 35 36  2  0
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 38 40  1  0
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 44 45  1  0
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 48 49  1  0
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 55 56  1  0
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 67 72  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 72 73  2  0
 72 74  2  0
M  CHG  1  48   1
M  END
> <Name>
ligand_49

> <OBJECTID>
9223372204361842700

> <index>
49

> <pki-trypsin>
6.3670001

$$$$
ligand_55
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.5920   -0.5330    0.9230 N   0  0
   -0.9200    0.1710    1.5920 H   0  0
    0.9220   -0.5180    0.7320 C   0  0  3  0  0  0
    1.1230   -0.3060   -0.3150 H   0  0
    1.4860   -1.9200    1.0900 C   0  0
    2.7250   -2.2720    0.4880 N   0  0
    0.9900   -2.5640    2.0100 O   0  0
    1.6160    0.5410    1.6340 C   0  0
    2.7030    0.4200    1.5650 H   0  0
    1.3530    0.3300    2.6780 H   0  0
    1.3080    2.0120    1.3440 C   0  0
    1.3140    2.9320    2.3980 C   0  0
    1.4800    2.5960    3.4180 H   0  0
    1.1180    2.5070    0.0440 C   0  0
    1.1820    1.8240   -0.7960 H   0  0
    1.1070    4.2900    2.1650 C   0  0
    1.1140    4.9840    3.0000 H   0  0
    0.8210    3.8650   -0.2060 C   0  0
    0.8590    4.7580    0.8780 C   0  0
    0.6590    5.8230    0.7460 H   0  0
    3.3570   -3.4950    0.9830 C   0  0
    3.1840   -3.5780    2.0610 H   0  0
    2.8670   -4.3460    0.4970 H   0  0
    4.8560   -3.5090    0.7120 C   0  0
    5.3400   -2.6930    1.2590 H   0  0
    5.2850   -4.4460    1.0820 H   0  0
    5.1370   -3.3730   -0.7780 C   0  0
    6.2190   -3.3830   -0.9470 H   0  0
    4.7260   -4.2440   -1.3000 H   0  0
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    4.5040   -2.1890   -2.4480 H   0  0
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    2.3980   -2.5330   -1.5440 H   0  0
    2.7600   -0.8740   -1.1080 H   0  0
    5.4070   -0.8830   -1.0960 C   0  0
    6.4960   -0.7000   -1.6210 O   0  0
    5.0310   -0.1540   -0.0300 O   0  0
    5.8060    0.4170    0.1710 H   0  0
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   -0.7940    3.6630   -3.1200 H   0  0
   -0.6950    2.5310   -1.7930 H   0  0
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    1.3580    6.0520   -1.5290 H   0  0
    0.4180    5.7640   -2.9590 H   0  0
   -5.4300   -1.3990   -0.4040 C   0  0
   -5.9790   -0.3070    0.3320 C   0  0
   -7.3830   -0.2300    0.5020 C   0  0
   -7.8530    0.5870    1.0530 H   0  0
   -8.2050   -1.2090   -0.0470 C   0  0
   -9.2820   -1.1450    0.0840 H   0  0
   -7.6650   -2.2760   -0.7550 C   0  0
   -8.3210   -3.0340   -1.1750 H   0  0
   -6.2900   -2.3740   -0.9340 C   0  0
   -5.8970   -3.2140   -1.5020 H   0  0
   -4.0420   -1.4750   -0.6110 C   0  0
   -3.6200   -2.2880   -1.1960 H   0  0
   -3.1980   -0.4840   -0.0980 C   0  0
   -3.7210    0.5880    0.6360 C   0  0
   -3.0660    1.3650    1.0200 H   0  0
   -5.1030    0.6670    0.8540 C   0  0
   -5.5040    1.5080    1.4170 H   0  0
   -1.4290   -0.4930   -0.5630 S   0  0
   -1.1160   -1.7270   -1.2560 O   0  0
   -1.1100    0.7890   -1.1820 O   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
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  8  9  1  0
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 11 12  2  0
 11 14  1  0
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 12 16  1  0
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 14 18  2  0
 16 17  1  0
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 18 19  1  0
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 32 33  1  0
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 35 36  2  0
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 61 62  1  0
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 63 65  2  0
M  CHG  1  39   1
M  END
> <Name>
ligand_55

> <OBJECTID>
9223372208656809996

> <index>
55

> <pki-trypsin>
6.3569999

$$$$
ligand_60
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
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   -0.5520    0.1600    1.6460 H   0  0
    1.1550   -0.7670    0.7780 C   0  0  3  0  0  0
    1.3730   -0.5890   -0.2720 H   0  0
    1.5770   -2.2130    1.1230 C   0  0
    2.7310   -2.6890    0.4690 N   0  0
    1.0980   -2.7870    2.0920 O   0  0
    1.9680    0.2040    1.6910 C   0  0
    3.0300   -0.0620    1.6450 H   0  0
    1.6560    0.0380    2.7290 H   0  0
    1.8710    1.7010    1.3970 C   0  0
    2.0840    2.6230    2.4280 C   0  0
    2.2600    2.2790    3.4440 H   0  0
    1.6960    2.2060    0.1010 C   0  0
    1.6050    1.5130   -0.7260 H   0  0
    2.0970    3.9940    2.1700 C   0  0
    2.2700    4.6880    2.9870 H   0  0
    1.6360    3.5840   -0.1770 C   0  0
    1.8680    4.4790    0.8810 C   0  0
    1.8580    5.5580    0.7270 H   0  0
    3.3220   -3.9200    0.9390 C   0  0
    3.6990   -3.7910    1.9590 H   0  0
    2.5490   -4.6990    0.9380 H   0  0
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   -5.0370    1.9620    1.4360 H   0  0
   -1.1900   -0.4300   -0.4800 S   0  0
   -0.9580   -1.6430   -1.2400 O   0  0
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  3  4  1  0
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M  CHG  1  36   1
M  END
> <Name>
ligand_60

> <OBJECTID>
9223372212951777292

> <index>
60

> <pki-trypsin>
4.796

$$$$
ligand_66
  SciTegic09162216423D

 48 49  0  0  1  0            999 V2000
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   -2.7780   -1.5490    2.0590 H   0  0
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    0.9710   -0.3890   -1.7120 H   0  0
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  1  2  1  0
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  4  5  1  0
  4  6  1  0
  4  8  1  0
  6  7  2  0
  6 35  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
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 16 17  1  0
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M  CHG  2   1   1  21   1
M  END
> <Name>
ligand_66

> <OBJECTID>
9223372217246744588

> <index>
66

> <pki-trypsin>
4.5380001

$$$$
ligand_23
  SciTegic09162216423D

 68 70  0  0  1  0            999 V2000
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   -0.9020   -0.4930    1.2310 H   0  0
    0.7440    0.5750    0.4540 C   0  0  3  0  0  0
    1.0330    0.9090   -0.5490 H   0  0
    1.5810   -0.6500    0.9000 C   0  0
    1.0730   -1.4950    1.6290 O   0  0
    0.8770    1.7370    1.4730 C   0  0
    1.9290    1.8870    1.7360 H   0  0
    0.3650    1.4870    2.4100 H   0  0
    0.3000    3.0440    0.9400 C   0  0
    1.1160    4.1630    0.7310 C   0  0
    2.1710    4.1290    0.9850 H   0  0
   -1.0550    3.1400    0.6040 C   0  0
   -1.7070    2.2990    0.8020 H   0  0
    0.5850    5.3320    0.1850 C   0  0
    1.2290    6.1860    0.0150 H   0  0
   -1.5890    4.2750   -0.0210 C   0  0
   -0.7540    5.3930   -0.1980 C   0  0
   -1.1230    6.3050   -0.6690 H   0  0
   -3.7740    5.2290   -0.3220 N   0  3
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   -4.7380    5.2510   -0.6360 H   0  0
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    3.1190    0.1410   -1.4250 H   0  0
    2.9160   -0.6900    0.4740 N   0  0
    3.7180   -1.8720    0.8010 C   0  0
    4.3620   -1.6110    1.6480 H   0  0
    3.0680   -2.6920    1.1210 H   0  0
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    3.8780   -2.5850   -1.2120 H   0  0
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   -3.7000   -1.3110    0.0520 C   0  0
   -4.6070   -2.2470    0.5450 C   0  0
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   -3.1130   -4.0610    0.0080 C   0  0
   -2.9200   -5.1330   -0.0090 H   0  0
   -2.1540   -3.1720   -0.4850 C   0  0
   -1.2070   -0.5500   -1.0540 S   0  0
   -0.0990   -1.2320   -1.6860 O   0  0
   -1.9040    0.5360   -1.7250 O   0  0
   -4.1120    0.1380    0.0920 C   0  0
   -3.3450    0.7470    0.5710 H   0  0
   -4.3130    0.5010   -0.9200 H   0  0
   -5.0290    0.2720    0.6750 H   0  0
   -5.3270   -4.5870    1.0380 C   0  0
   -5.9270   -4.1510    1.8430 H   0  0
   -5.9910   -4.8830    0.2200 H   0  0
   -4.8380   -5.4810    1.4390 H   0  0
   -0.8600   -3.7620   -0.9920 C   0  0
   -0.0090   -3.3570   -0.4360 H   0  0
   -0.8410   -4.8470   -0.8530 H   0  0
   -0.7480   -3.5740   -2.0640 H   0  0
  1  2  1  0
  1  3  1  0
  1 54  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 35  1  0
  7  8  1  0
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 65 68  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_23

> <OBJECTID>
9223372221541711884

> <index>
23

> <pki-trypsin>
5.3979998

$$$$
ligand_70
  SciTegic09162216423D

 51 53  0  0  1  0            999 V2000
    0.4060   -1.5040    0.4710 N   0  3
    0.4650   -0.8220    1.2320 H   0  0
   -0.1420   -2.3260    0.7880 H   0  0
    1.7970   -1.9850   -0.0150 C   0  0  3  0  0  0
    1.9220   -1.7090   -1.0670 H   0  0
    1.8040   -3.5050    0.1040 C   0  0
    0.8190   -4.1090    0.5180 O   0  0
    2.9200   -1.4010    0.8900 C   0  0
    3.8830   -1.8330    0.5970 H   0  0
    2.7410   -1.7380    1.9180 H   0  0
    3.1060    0.1100    0.8980 C   0  0
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    3.7260    0.1440    2.9690 H   0  0
    2.9580    0.9050   -0.2510 C   0  0
    2.6660    0.4450   -1.1900 H   0  0
    3.8750    2.0830    2.0860 C   0  0
    4.2660    2.5350    2.9970 H   0  0
    3.1670    2.3010   -0.2230 C   0  0
    3.6720    2.8730    0.9580 C   0  0
    3.9000    3.9410    1.0260 H   0  0
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   -4.7100    0.5020    0.6570 C   0  0
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   -7.1150    0.2820    0.5170 C   0  0
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   -6.9870   -0.7140   -0.4430 C   0  0
   -7.8730   -1.1770   -0.8650 H   0  0
   -5.7260   -1.1170   -0.8640 C   0  0
   -5.6530   -1.8960   -1.6190 H   0  0
   -3.2980   -0.9270   -0.7370 C   0  0
   -3.1900   -1.6890   -1.5050 H   0  0
   -2.1710   -0.3290   -0.1700 C   0  0
   -2.2900    0.6960    0.7760 C   0  0
   -1.4140    1.1980    1.1810 H   0  0
   -3.5580    1.1100    1.1810 C   0  0
   -3.6420    1.9140    1.9070 H   0  0
   -0.5180   -0.7870   -0.7450 S   0  0
   -0.6600   -1.8480   -1.7140 O   0  0
    0.1100    0.4740   -1.1210 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 49  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  6  7  2  0
  6 21  1  0
  8  9  1  0
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M  CHG  2   1   1  25   1
M  END
> <Name>
ligand_70

> <OBJECTID>
9223372225836679180

> <index>
70

> <pki-trypsin>
3.928

$$$$
ligand_27
  SciTegic09162216423D

 71 74  0  0  1  0            999 V2000
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   -0.3050    3.6800    2.2070 C   0  0
   -0.0140    3.4740    3.2330 H   0  0
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  1  2  1  0
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 69 71  2  0
M  CHG  1  45   1
M  END
> <Name>
ligand_27

> <OBJECTID>
9223372230131646476

> <index>
27

> <pki-trypsin>
5.658

$$$$
ligand_21
  SciTegic09162216423D

 61 64  0  0  1  0            999 V2000
   -0.1860   -0.1080    1.4800 N   0  0
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    2.0040    3.6270    3.1620 H   0  0
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M  CHG  1  35   1
M  END
> <Name>
ligand_21

> <OBJECTID>
9223372234426613772

> <index>
20

> <pki-trypsin>
6.2839999

$$$$
ligand_85
  SciTegic09162216423D

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M  CHG  1  48   1
M  END
> <Name>
ligand_85

> <OBJECTID>
9223372238721581068

> <index>
86

> <pki-trypsin>
7.638

$$$$
ligand_7
  SciTegic09162216423D

 64 69  0  0  1  0            999 V2000
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M  END
> <Name>
ligand_7

> <OBJECTID>
9223372243016548364

> <index>
7

> <pki-trypsin>
6.2010002

$$$$
ligand_54
  SciTegic09162216423D

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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_54

> <OBJECTID>
9223372247311515660

> <index>
54

> <pki-trypsin>
6.0710001

$$$$
ligand_51
  SciTegic09162216423D

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M  CHG  1  49   1
M  END
> <Name>
ligand_51

> <OBJECTID>
9223372251606482956

> <index>
51

> <pki-trypsin>
6

$$$$
ligand_81
  SciTegic09162216423D

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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_81

> <OBJECTID>
9223372255901450252

> <index>
82

> <pki-trypsin>
6.0089998

$$$$
ligand_8
  SciTegic09162216423D

 64 67  0  0  1  0            999 V2000
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 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_8

> <OBJECTID>
9223372260196417548

> <index>
8

> <pki-trypsin>
6.2010002

$$$$
ligand_26
  SciTegic09162216423D

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    0.3060    6.2700    0.2250 H   0  0
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   -0.2400   -2.0750   -1.1050 O   0  0
   -0.8050    0.2600   -1.8400 O   0  0
  1  2  1  0
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  1 70  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_26

> <OBJECTID>
9223372264491384844

> <index>
26

> <pki-trypsin>
6.1079998

$$$$
ligand_57
  SciTegic09162216423D

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M  END
> <Name>
ligand_57

> <OBJECTID>
9223372268786352140

> <index>
57

> <pki-trypsin>
6.3369999

$$$$
ligand_72
  SciTegic09162216423D

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M  CHG  1  41   1
M  END
> <Name>
ligand_72

> <OBJECTID>
9223372273081319436

> <index>
73

> <pki-trypsin>
6.721

$$$$
ligand_69
  SciTegic09162216423D

 50 52  0  0  1  0            999 V2000
    0.4000   -1.5080    0.4250 N   0  0
    0.4380   -0.9020    1.2500 H   0  0
    1.7820   -2.0250    0.0100 C   0  0  3  0  0  0
    1.9780   -1.7810   -1.0380 H   0  0
    1.7760   -3.5590    0.1340 C   0  0
    0.7840   -4.2420    0.3810 O   0  0
    2.8920   -1.4450    0.9330 C   0  0
    3.8560   -1.8970    0.6760 H   0  0
    2.6740   -1.7550    1.9620 H   0  0
    3.1010    0.0670    0.9200 C   0  0
    3.5670    0.6910    2.0820 C   0  0
    3.7190    0.1160    2.9910 H   0  0
    2.9440    0.8550   -0.2330 C   0  0
    2.6340    0.3840   -1.1600 H   0  0
    3.8550    2.0500    2.0960 C   0  0
    4.2270    2.5090    3.0080 H   0  0
    3.1490    2.2530   -0.2170 C   0  0
    3.6490    2.8340    0.9630 C   0  0
    3.8560    3.9050    1.0290 H   0  0
    3.0800   -4.3040   -0.1870 C   0  0
    3.4210   -5.3410    0.3640 O   0  0
    3.4790   -3.9520   -1.4290 O   0  0
    4.1030   -4.6470   -1.7320 H   0  0
    1.5970    2.7670   -1.9630 N   0  3
    1.2470    3.3010   -2.7450 H   0  0
    0.9850    2.0150   -1.6100 H   0  0
    2.7390    3.0790   -1.3670 C   0  0
    3.4990    4.1020   -1.7570 N   0  0
    4.3830    4.2780   -1.2950 H   0  0
    3.2550    4.7170   -2.5270 H   0  0
   -4.5550   -0.6050   -0.2630 C   0  0
   -4.6770    0.4370    0.7030 C   0  0
   -5.9630    0.8810    1.0790 C   0  0
   -6.1060    1.6760    1.8120 H   0  0
   -7.0900    0.3020    0.5070 C   0  0
   -8.0780    0.6480    0.7970 H   0  0
   -6.9710   -0.7120   -0.4350 C   0  0
   -7.8630   -1.1500   -0.8730 H   0  0
   -5.7150   -1.1650   -0.8200 C   0  0
   -5.6510   -1.9540   -1.5650 H   0  0
   -3.2810   -1.0360   -0.6670 C   0  0
   -3.1860   -1.7860   -1.4470 H   0  0
   -2.1360   -0.4570   -0.1100 C   0  0
   -2.2460    0.5790    0.8270 C   0  0
   -1.3580    1.0750    1.2100 H   0  0
   -3.5110    1.0140    1.2350 C   0  0
   -3.5850    1.8260    1.9540 H   0  0
   -0.5070   -0.8110   -0.8540 S   0  0
   -0.6710   -1.8170   -1.8820 O   0  0
    0.0810    0.4880   -1.1730 O   0  0
  1  2  1  0
  1  3  1  0
  1 48  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 20  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 11 15  1  0
 13 14  1  0
 13 17  2  0
 15 16  1  0
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 17 18  1  0
 17 27  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 31 32  1  0
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 43 44  1  0
 43 48  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 48 49  2  0
 48 50  2  0
M  CHG  1  24   1
M  END
> <Name>
ligand_69

> <OBJECTID>
9223372277376286732

> <index>
69

> <pki-trypsin>
4.5380001

$$$$
ligand_14
  SciTegic09162216423D

 72 76  0  0  1  0            999 V2000
    0.3200    0.1770    0.9380 N   0  3
    0.2730    1.0110    1.5300 H   0  0
   -0.1520   -0.6200    1.4130 H   0  0
    1.7450   -0.2570    0.5890 C   0  0  3  0  0  0
    1.9000   -0.1190   -0.4850 H   0  0
    1.8080   -1.7540    0.9290 C   0  0
    2.8790   -2.5170    0.4380 N   0  0
    0.8920   -2.2070    1.6070 O   0  0
    2.7720    0.5440    1.4360 C   0  0
    3.7710    0.1130    1.3130 H   0  0
    2.5210    0.4140    2.4960 H   0  0
    2.8830    2.0390    1.1370 C   0  0
    3.2490    2.9080    2.1690 C   0  0
    3.3990    2.5210    3.1720 H   0  0
    2.7460    2.5780   -0.1550 C   0  0
    2.5510    1.9170   -0.9920 H   0  0
    3.4530    4.2640    1.9280 C   0  0
    3.7580    4.9140    2.7460 H   0  0
    2.8570    3.9660   -0.4080 C   0  0
    3.2570    4.7980    0.6560 C   0  0
    3.4100    5.8720    0.5180 H   0  0
    2.8470   -3.9580    0.7050 C   0  0
    2.2840   -4.1530    1.6230 H   0  0
    2.3010   -4.4350   -0.1160 H   0  0
    4.2500   -4.5460    0.8440 C   0  0
    4.7020   -4.1620    1.7650 H   0  0
    4.1850   -5.6340    0.9550 H   0  0
    5.1610   -4.1840   -0.3380 C   0  0
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    4.8030   -6.0140   -1.4560 H   0  0
    1.5050    3.9130   -2.3910 N   0  3
    1.2160    4.2290   -3.3090 H   0  0
    0.9480    3.1720   -1.9560 H   0  0
    2.4850    4.5100   -1.7330 C   0  0
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   -2.6130    1.4110    1.0830 C   0  0
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   -4.1550    1.9240    2.4680 H   0  0
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   -0.4920   -0.7820   -1.1850 O   0  0
   -0.0870    1.6980   -1.0330 O   0  0
   -5.7750   -0.4260   -1.2380 C   0  0
   -7.1540   -0.4050   -0.6690 C   0  0
   -7.3840    0.1610    0.5920 C   0  0
   -6.2560    0.7650    1.3510 C   0  0
   -8.2180   -0.9710   -1.3870 C   0  0
   -8.0500   -1.4170   -2.3640 H   0  0
   -9.5000   -0.9640   -0.8370 C   0  0
  -10.3270   -1.4020   -1.3900 H   0  0
   -9.7270   -0.4010    0.4200 C   0  0
  -10.7290   -0.4020    0.8400 H   0  0
   -8.6730    0.1620    1.1400 C   0  0
   -8.8570    0.5980    2.1190 H   0  0
   -5.5770   -0.9220   -2.3410 O   0  0
   -6.3830    1.0970    2.5220 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 56  1  0
  4  5  1  0
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  7 22  1  0
  7 33  1  0
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 69 70  1  0
M  CHG  2   1   1  40   1
M  END
> <Name>
ligand_14

> <OBJECTID>
9223372281671254028

> <index>
14

> <pki-trypsin>
7.131

$$$$
ligand_67
  SciTegic09162216423D

 78 82  0  0  1  0            999 V2000
   -1.5080    0.3740    1.3700 N   0  0
   -2.2830    0.9210    1.7550 H   0  0
   -0.1660    1.1110    1.3230 C   0  0  3  0  0  0
    0.1660    1.1620    0.2840 H   0  0
    0.8770    0.2760    2.1330 C   0  0
    2.2340    0.2840    1.7190 N   0  0
    0.5300   -0.3510    3.1240 O   0  0
   -0.2840    2.5420    1.8990 C   0  0
    0.7030    3.0180    1.9060 H   0  0
   -0.5930    2.4660    2.9480 H   0  0
   -1.2540    3.4870    1.1710 C   0  0
   -1.9730    4.4340    1.9060 C   0  0
   -1.8630    4.4750    2.9860 H   0  0
   -1.4030    3.5010   -0.2270 C   0  0
   -0.8080    2.8250   -0.8250 H   0  0
   -2.8270    5.3370    1.2730 C   0  0
   -3.3710    6.0620    1.8700 H   0  0
   -2.3140    4.3590   -0.8890 C   0  0
   -3.0050    5.3030   -0.1090 C   0  0
   -3.7010    6.0140   -0.5590 H   0  0
    3.0910   -0.7590    2.3200 C   0  0
    2.8320   -0.8730    3.3780 H   0  0
    2.8410   -1.7060    1.8280 H   0  0
    4.5870   -0.4800    2.2030 C   0  0
    4.8380    0.3520    2.8730 H   0  0
    5.1580   -1.3360    2.5710 H   0  0
    5.0000   -0.0940    0.7740 C   0  0
    6.0680    0.1430    0.7400 H   0  0
    4.7630   -1.2790   -0.2530 N   0  3
    3.7900   -1.6000   -0.1990 H   0  0
    4.1780    1.1490    0.4020 C   0  0
    4.4120    1.9480    1.1150 H   0  0
    4.4600    1.5400   -0.5790 H   0  0
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    2.3740    0.2010   -0.3530 H   0  0
    2.1530    1.8240    0.2990 H   0  0
    5.6420   -2.4820    0.1080 C   0  0
    6.6840   -2.1390    0.1190 H   0  0
    5.3580   -2.8240    1.1070 H   0  0
    5.4410   -3.6180   -0.8890 C   0  0
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    6.0300   -0.4260   -1.7460 H   0  0
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   -7.4290   -2.8430    0.4550 C   0  0
   -8.2990   -2.2520    0.7430 H   0  0
   -7.6240   -4.1920    0.1700 C   0  0
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   -6.7190   -6.0470   -0.4230 H   0  0
   -5.2720   -4.4600   -0.2970 C   0  0
   -4.4580   -5.1140   -0.5940 H   0  0
   -3.7310   -2.5650   -0.1090 C   0  0
   -2.9040   -3.1930   -0.4230 H   0  0
   -3.5000   -1.2140    0.1860 C   0  0
   -4.5710   -0.3940    0.5720 C   0  0
   -4.4010    0.6510    0.8060 H   0  0
   -5.8720   -0.9190    0.6550 C   0  0
   -6.6880   -0.2660    0.9580 H   0  0
   -1.8180   -0.4590   -0.0950 S   0  0
   -0.8250   -1.5060   -0.2270 O   0  0
   -1.9930    0.5460   -1.1370 O   0  0
  1  2  1  0
  1  3  1  0
  1 76  1  0
  3  4  1  0
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  3  8  1  0
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  6 21  1  0
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M  CHG  2  29   1  52   1
M  END
> <Name>
ligand_67

> <OBJECTID>
9223372285966221324

> <index>
67

> <pki-trypsin>
6

$$$$
ligand_32
  SciTegic09162216423D

 89 91  0  0  1  0            999 V2000
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    1.3620    0.7510    0.7190 C   0  0  3  0  0  0
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    1.5430   -1.3010    1.9480 O   0  0
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    2.8570    1.8480    1.8500 H   0  0
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    1.3830    3.2940    1.3340 C   0  0
    1.7480    4.3390    2.1880 C   0  0
    2.2880    4.1360    3.1090 H   0  0
    0.6830    3.6120    0.1580 C   0  0
    0.3840    2.8110   -0.4930 H   0  0
    1.4390    5.6510    1.8650 C   0  0
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   -2.5970   -2.0870    0.1660 C   0  0
   -1.3930   -2.9650    0.5480 C   0  0
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   -3.8530    1.6430   -0.1910 C   0  0
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   -1.9160    2.5690    0.2370 H   0  0
   -3.2770    3.3770    0.9690 H   0  0
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   -6.7670   -2.5060    1.9350 H   0  0
   -7.7940   -3.6750    1.0930 H   0  0
  1  2  1  0
  1  3  1  0
  1 67  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
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  5 35  1  0
  7  8  1  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_32

> <OBJECTID>
9223372290261188620

> <index>
33

> <pki-trypsin>
6.5689998

$$$$
ligand_29
  SciTegic09162216423D

 66 70  0  0  1  0            999 V2000
   -0.7120   -0.6190    0.8230 N   0  0
   -0.9740    0.0630    1.5420 H   0  0
    0.7890   -0.6660    0.5600 C   0  0  3  0  0  0
    0.9630   -0.3420   -0.4590 H   0  0
    1.2550   -2.1480    0.6970 C   0  0
    2.6150   -2.4210    0.4250 N   0  0
    0.5550   -2.9520    1.3020 O   0  0
    1.5500    0.2750    1.5370 C   0  0
    2.6290    0.1180    1.4470 H   0  0
    1.2810   -0.0070    2.5640 H   0  0
    1.2970    1.7780    1.3570 C   0  0
    1.3490    2.6160    2.4750 C   0  0
    1.5350    2.1910    3.4570 H   0  0
    1.0880    2.3810    0.1010 C   0  0
    1.0970    1.7670   -0.7920 H   0  0
    1.1740    3.9930    2.3520 C   0  0
    1.2290    4.6220    3.2370 H   0  0
    0.8180    3.7640   -0.0360 C   0  0
    0.9040    4.5690    1.1130 C   0  0
    0.7330    5.6460    1.0680 H   0  0
    3.2180   -3.5100    1.1930 C   0  0
    2.5430   -3.8480    1.9860 H   0  0
    3.3830   -4.3570    0.5160 H   0  0
    4.5170   -3.0470    1.8210 C   0  0
    4.3270   -2.1720    2.4540 H   0  0
    4.9340   -3.8300    2.4620 H   0  0
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    6.3300   -2.1060    1.1750 H   0  0
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   -0.5190    3.5380   -2.0020 N   0  3
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    0.3270    4.2990   -1.3220 C   0  0
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    1.4100    6.0200   -1.2280 H   0  0
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   -7.9980    0.4710    1.0560 H   0  0
   -8.3180   -1.2790   -0.1210 C   0  0
   -9.3950   -1.2310    0.0050 H   0  0
   -7.7650   -2.3080   -0.8720 C   0  0
   -8.4090   -3.0530   -1.3290 H   0  0
   -6.3870   -2.3830   -1.0390 C   0  0
   -5.9800   -3.1920   -1.6410 H   0  0
   -4.1600   -1.4730   -0.6450 C   0  0
   -3.7180   -2.2460   -1.2660 H   0  0
   -3.3400   -0.4960   -0.0830 C   0  0
   -3.8840    0.5570    0.6650 C   0  0
   -3.2500    1.3470    1.0590 H   0  0
   -5.2690    0.6100    0.8700 C   0  0
   -5.6920    1.4330    1.4410 H   0  0
   -1.6000   -0.4400   -0.6130 S   0  0
   -1.3340   -1.5970   -1.4440 O   0  0
   -1.3480    0.9060   -1.1090 O   0  0
  1  2  1  0
  1  3  1  0
  1 64  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 31  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 12 16  1  0
 14 15  1  0
 14 18  2  0
 16 17  1  0
 16 19  2  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
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 27 28  1  0
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 27 30  1  0
 30 31  1  0
 30 38  2  0
 31 32  2  0
 32 33  1  0
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 34 35  1  0
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 36 37  1  0
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 43 44  1  0
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 59 64  1  0
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 60 62  2  0
 62 63  1  0
 64 65  2  0
 64 66  2  0
M  CHG  1  40   1
M  END
> <Name>
ligand_29

> <OBJECTID>
9223372294556155916

> <index>
30

> <pki-trypsin>
5.8239999

$$$$
ligand_34
  SciTegic09162216423D

 69 72  0  0  1  0            999 V2000
   -1.1490   -0.5500    0.6450 N   0  0
   -1.4550    0.0790    1.3920 H   0  0
    0.3340   -0.4090    0.3330 C   0  0  3  0  0  0
    0.4310   -0.1330   -0.7170 H   0  0
    0.9960   -1.7980    0.5410 C   0  0
    2.3050   -1.9330    0.0470 N   0  0
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    1.0160    0.6510    1.2530 C   0  0
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    0.8390    0.3610    2.2970 H   0  0
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    0.3620    4.3300    2.0470 C   0  0
    0.4580    4.9860    2.9090 H   0  0
   -0.2550    3.9990   -0.2790 C   0  0
   -0.1210    4.8370    0.8430 C   0  0
   -0.4070    5.8910    0.8070 H   0  0
    3.0440   -3.1400    0.4000 C   0  0
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    4.9710   -2.8160   -1.5210 H   0  0
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    8.9250   -0.6540   -0.3130 H   0  0
    8.4170    0.4270    1.0250 H   0  0
    8.7050   -1.3130    1.3370 H   0  0
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   -7.9400   -1.0760    0.8170 C   0  0
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   -8.0600   -3.0880   -0.5160 C   0  0
   -8.6450   -3.9110   -0.9160 H   0  0
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   -4.0960   -2.5270   -1.2820 H   0  0
   -3.8310   -0.7370   -0.1210 C   0  0
   -4.4380    0.2380    0.6830 C   0  0
   -3.8720    1.0930    1.0410 H   0  0
   -5.7960    0.1220    1.0070 C   0  0
   -6.2610    0.8850    1.6270 H   0  0
   -2.1320   -0.4720   -0.7460 S   0  0
   -1.7730   -1.5790   -1.6070 O   0  0
   -2.0690    0.8970   -1.2410 O   0  0
  1  2  1  0
  1  3  1  0
  1 67  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 32  1  0
  8  9  1  0
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 35 36  2  0
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 67 69  2  0
M  CHG  1  43   1
M  END
> <Name>
ligand_34

> <OBJECTID>
9223372298851123212

> <index>
34

> <pki-trypsin>
6.796

$$$$
ligand_80
  SciTegic09162216423D

 69 72  0  0  1  0            999 V2000
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 43 44  1  0
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 62 63  1  0
 62 67  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 67 68  2  0
 67 69  2  0
M  CHG  1  43   1
M  END
> <Name>
ligand_80

> <OBJECTID>
9223372303146090508

> <index>
81

> <pki-trypsin>
6.5089998

$$$$
ligand_4
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.6180   -0.4330    0.7130 N   0  0
   -0.9300    0.2090    1.4470 H   0  0
    0.8800   -0.3600    0.4750 C   0  0  3  0  0  0
    1.0550   -0.1190   -0.5770 H   0  0
    1.4720   -1.7630    0.7750 C   0  0
    2.7330   -2.0670    0.2210 N   0  0
    0.9300   -2.5120    1.5800 O   0  0
    1.5470    0.6880    1.4130 C   0  0
    2.6370    0.6380    1.3060 H   0  0
    1.3310    0.4020    2.4500 H   0  0
    1.1390    2.1500    1.2240 C   0  0
    1.1400    3.0070    2.3320 C   0  0
    1.3890    2.6210    3.3150 H   0  0
    0.8570    2.7070   -0.0340 C   0  0
    0.9260    2.0770   -0.9170 H   0  0
    0.8350    4.3590    2.1940 C   0  0
    0.8450    5.0030    3.0710 H   0  0
    0.4670    4.0590   -0.1890 C   0  0
    0.4910    4.8850    0.9500 C   0  0
    0.2200    5.9420    0.8940 H   0  0
    3.2360   -3.4280    0.4280 C   0  0
    2.8160   -3.8540    1.3450 H   0  0
    2.8790   -4.0400   -0.4100 H   0  0
    4.7570   -3.4730    0.5070 C   0  0
    5.0870   -2.9670    1.4230 H   0  0
    5.0870   -4.5150    0.5790 H   0  0
    5.3930   -2.8010   -0.7140 C   0  0
    5.1100   -3.3580   -1.6160 H   0  0
    4.8760   -1.3640   -0.8330 C   0  0
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    2.9900   -1.7750   -1.8240 H   0  0
    3.0350   -0.2820   -0.8860 H   0  0
    6.9170   -2.8160   -0.5990 C   0  0
    7.2900   -3.8430   -0.5270 H   0  0
    7.3770   -2.3510   -1.4770 H   0  0
    7.2530   -2.2690    0.2890 H   0  0
   -0.7940    3.6660   -2.1810 N   0  3
   -1.2000    3.9110   -3.0730 H   0  0
   -1.0260    2.7310   -1.8060 H   0  0
   -0.0640    4.5310   -1.4870 C   0  0
    0.2220    5.7530   -1.9280 N   0  0
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   -0.1000    6.0990   -2.8270 H   0  0
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   -6.0060   -0.4970    0.5510 C   0  0
   -7.3860   -0.5360    0.8780 C   0  0
   -7.8500    0.2120    1.5250 H   0  0
   -8.1900   -1.5510    0.3700 C   0  0
   -9.2490   -1.5780    0.6240 H   0  0
   -7.6590   -2.5310   -0.4620 C   0  0
   -8.3030   -3.3140   -0.8540 H   0  0
   -6.3060   -2.5130   -0.7980 C   0  0
   -5.9220   -3.2890   -1.4580 H   0  0
   -4.0940   -1.4780   -0.6400 C   0  0
   -3.6760   -2.2260   -1.3100 H   0  0
   -3.2690   -0.4700   -0.1310 C   0  0
   -3.7950    0.5330    0.6960 C   0  0
   -3.1600    1.3320    1.0690 H   0  0
   -5.1550    0.5170    1.0310 C   0  0
   -5.5530    1.3080    1.6650 H   0  0
   -1.5410   -0.3370   -0.7170 S   0  0
   -1.2240   -1.4960   -1.5260 O   0  0
   -1.3810    1.0100   -1.2530 O   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 32  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
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 12 13  1  0
 12 16  1  0
 14 15  1  0
 14 18  2  0
 16 17  1  0
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 18 19  1  0
 18 42  1  0
 19 20  1  0
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 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
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 27 35  1  0
 29 30  1  0
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 32 33  1  0
 32 34  1  0
 35 36  1  0
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 42 43  1  0
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 47 48  2  0
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 48 49  1  0
 48 50  1  0
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 58 63  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 63 64  2  0
 63 65  2  0
M  CHG  1  39   1
M  END
> <Name>
ligand_4

> <OBJECTID>
9223372307441057804

> <index>
4

> <pki-trypsin>
6.8540001

$$$$
ligand_24
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
   -0.2950   -0.6650    0.6100 N   0  0
   -0.5370   -1.5530    1.0930 H   0  0
    1.1990   -0.5750    0.4110 C   0  0  3  0  0  0
    1.4190   -0.2960   -0.6230 H   0  0
    1.7030   -2.0170    0.6710 C   0  0
    2.9790   -2.3680    0.2010 N   0  0
    0.9980   -2.7940    1.3070 O   0  0
    1.8320    0.4190    1.4280 C   0  0
    2.9220    0.3160    1.4080 H   0  0
    1.5180    0.1240    2.4370 H   0  0
    1.5130    1.9080    1.2410 C   0  0
    1.4930    2.7500    2.3600 C   0  0
    1.6650    2.3390    3.3510 H   0  0
    1.3370    2.5000   -0.0220 C   0  0
    1.4210    1.8820   -0.9090 H   0  0
    1.2680    4.1200    2.2250 C   0  0
    1.2670    4.7550    3.1080 H   0  0
    1.0280    3.8740   -0.1790 C   0  0
    1.0300    4.6820    0.9710 C   0  0
    0.8270    5.7540    0.9140 H   0  0
    3.3660   -3.7780    0.3600 C   0  0
    2.9420   -4.1740    1.2890 H   0  0
    2.9140   -4.3350   -0.4690 H   0  0
    4.8770   -3.9850    0.3700 C   0  0
    5.3000   -3.5590    1.2860 H   0  0
    5.1030   -5.0570    0.3760 H   0  0
    5.5250   -3.3280   -0.8390 C   0  0
    6.6110   -3.4570   -0.7950 H   0  0
    5.1730   -3.8040   -1.7610 H   0  0
    5.1830   -1.8450   -0.8560 C   0  0
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    5.6310   -1.3720   -1.7350 H   0  0
    3.6730   -1.6240   -0.8650 C   0  0
    3.2420   -1.9500   -1.8210 H   0  0
    3.4800   -0.5540   -0.7660 H   0  0
   -0.1630    3.5910   -2.2340 N   0  3
   -0.5300    3.8890   -3.1280 H   0  0
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    0.5920    4.3910   -1.4950 C   0  0
    0.9910    5.5830   -1.9220 N   0  0
    1.6250    6.1440   -1.3640 H   0  0
    0.7440    5.9350   -2.8400 H   0  0
   -5.1680   -1.2010   -0.3090 C   0  0
   -5.5880   -0.1660    0.5810 C   0  0
   -6.9530   -0.0970    0.9510 C   0  0
   -7.3270    0.6700    1.6310 H   0  0
   -7.8590   -1.0270    0.4510 C   0  0
   -8.9050   -0.9700    0.7400 H   0  0
   -7.4440   -2.0330   -0.4130 C   0  0
   -8.1640   -2.7520   -0.7940 H   0  0
   -6.1090   -2.1190   -0.7940 C   0  0
   -5.8060   -2.9120   -1.4730 H   0  0
   -3.8230   -1.2850   -0.6970 C   0  0
   -3.4910   -2.0530   -1.3900 H   0  0
   -2.8970   -0.3750   -0.1980 C   0  0
   -3.2830    0.6350    0.6870 C   0  0
   -2.5410    1.3240    1.0820 H   0  0
   -4.6280    0.7480    1.0610 C   0  0
   -4.9220    1.5480    1.7390 H   0  0
   -1.1910   -0.4190   -0.8160 S   0  0
   -1.0180   -1.6000   -1.6350 O   0  0
   -0.8940    0.9080   -1.3420 O   0  0
  1  2  1  0
  1  3  1  0
  1 60  1  0
  3  4  1  0
  3  5  1  0
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  5  6  1  0
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 58 59  1  0
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M  CHG  1  36   1
M  END
> <Name>
ligand_24

> <OBJECTID>
9223372311736025100

> <index>
24

> <pki-trypsin>
6.4809999

$$$$
ligand_71
  SciTegic09162216423D

 67 71  0  0  1  0            999 V2000
   -0.6510   -0.8110    0.5570 N   0  0
   -0.9650   -0.3480    1.4150 H   0  0
    0.8160   -0.5280    0.2380 C   0  0  3  0  0  0
    0.8570   -0.0020   -0.7080 H   0  0
    1.5400   -1.8890    0.0740 C   0  0
    2.9000   -1.8480   -0.2880 N   0  0
    1.0320   -2.9150    0.5100 O   0  0
    1.4620    0.3500    1.3460 C   0  0
    2.5390    0.4420    1.1750 H   0  0
    1.3490   -0.1670    2.3060 H   0  0
    0.9030    1.7710    1.4790 C   0  0
    0.8620    2.3710    2.7410 C   0  0
    1.1940    1.8100    3.6090 H   0  0
    0.5130    2.5500    0.3740 C   0  0
    0.6030    2.1340   -0.6230 H   0  0
    0.4170    3.6830    2.9010 C   0  0
    0.4050    4.1300    3.8930 H   0  0
   -0.0130    3.8540    0.5150 C   0  0
   -0.0250    4.4210    1.8030 C   0  0
   -0.3980    5.4330    1.9730 H   0  0
    3.7070   -2.9870    0.1650 C   0  0
    3.2100   -3.4750    1.0120 H   0  0
    3.7660   -3.7120   -0.6540 H   0  0
    5.0810   -2.5470    0.5740 C   0  0
    5.7080   -1.5140   -0.0160 C   0  0
    6.7150   -1.2050    0.2500 H   0  0
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    2.9280   -0.1680   -2.1850 C   0  0
    1.8680   -0.2790   -2.3820 H   0  0
    3.6620    0.6580   -3.0430 C   0  0
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   -3.9270   -0.1100    0.8290 C   0  0
   -3.3660    0.6770    1.3190 H   0  0
   -5.2690   -0.3180    1.1670 C   0  0
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   -1.3270   -1.4720   -1.8100 O   0  0
   -1.6320    0.9090   -1.0400 O   0  0
  1  2  1  0
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  1 65  1  0
  3  4  1  0
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 60 65  1  0
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 63 64  1  0
 65 66  2  0
 65 67  2  0
M  CHG  1  41   1
M  END
> <Name>
ligand_71

> <OBJECTID>
9223372316030992396

> <index>
71

> <pki-trypsin>
4.5089998

$$$$
ligand_48
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
   -0.3930   -0.4500    0.7980 N   0  0
   -0.6280    0.2410    1.5210 H   0  0
    1.1500   -0.5730    0.5120 C   0  0  3  0  0  0
    1.3430   -0.3260   -0.5360 H   0  0
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    2.8970   -2.4800    0.1560 N   0  0
    0.9840   -2.8150    1.4190 O   0  0
    1.9460    0.3750    1.4530 C   0  0
    3.0170    0.1570    1.3910 H   0  0
    1.6550    0.1480    2.4860 H   0  0
    1.7750    1.8770    1.2230 C   0  0
    1.9490    2.7470    2.3020 C   0  0
    2.1690    2.3550    3.2910 H   0  0
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    1.8360    4.1240    2.1360 C   0  0
    1.9760    4.7770    2.9930 H   0  0
    1.3070    3.8340   -0.2160 C   0  0
    1.5100    4.6700    0.8970 C   0  0
    1.3930    5.7540    0.8270 H   0  0
    3.1380   -3.9330    0.1710 C   0  0
    2.6340   -4.3900    1.0280 H   0  0
    2.6750   -4.3440   -0.7340 H   0  0
    4.6300   -4.3130    0.2160 C   0  0
    5.1050   -3.9790    1.1450 H   0  0
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    5.3840   -3.6620   -0.9250 N   0  3
    6.3720   -3.9560   -0.9220 H   0  0
    4.9780   -3.9830   -1.8170 H   0  0
    5.2680   -2.1550   -0.8390 C   0  0
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    3.6710   -0.6470   -0.5880 H   0  0
   -0.0940    3.5750   -2.1380 N   0  3
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M  CHG  2  27   1  36   1
M  END
> <Name>
ligand_48

> <OBJECTID>
9223372320325959692

> <index>
48

> <pki-trypsin>
6.658

$$$$
ligand_18
  SciTegic09162216423D

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M  CHG  1  38   1
M  END
> <Name>
ligand_18

> <OBJECTID>
9223372324620926988

> <index>
19

> <pki-trypsin>
6.658

$$$$
ligand_56
  SciTegic09162216423D

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M  END
> <Name>
ligand_56

> <OBJECTID>
9223372328915894284

> <index>
56

> <pki-trypsin>
4.8540001

$$$$
ligand_33
  SciTegic09162216423D

 68 71  0  0  1  0            999 V2000
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M  CHG  1  42   1
M  END
> <Name>
ligand_33

> <OBJECTID>
9223372333210861580

> <index>
32

> <pki-trypsin>
6.4089999

$$$$
