ligand_84
  SciTegic09162216033D

 71 74  0  0  1  0            999 V2000
   -0.8980   -0.1770    0.9700 N   0  0
   -1.2220    0.5490    1.6140 H   0  0
    0.6280   -0.1740    0.8210 C   0  0  3  0  0  0
    0.8760    0.0100   -0.2210 H   0  0
    1.1730   -1.5750    1.2440 C   0  0
    2.3330   -2.1100    0.5950 N   0  0
    0.6510   -2.1590    2.1850 O   0  0
    1.2510    0.9190    1.7410 C   0  0
    2.3230    0.7480    1.8460 H   0  0
    0.8320    0.7980    2.7480 H   0  0
    1.0700    2.3800    1.3250 C   0  0
    1.2380    3.3780    2.2920 C   0  0
    1.4800    3.1100    3.3170 H   0  0
    0.8220    2.7870    0.0010 C   0  0
    0.7810    2.0450   -0.7870 H   0  0
    1.1170    4.7230    1.9600 C   0  0
    1.2600    5.4790    2.7260 H   0  0
    0.6080    4.1400   -0.3410 C   0  0
    0.7880    5.1060    0.6630 C   0  0
    0.6520    6.1670    0.4580 H   0  0
    2.5590   -3.5360    0.9120 C   0  0
    2.7560   -3.6170    1.9860 H   0  0
    1.6140   -4.0610    0.7240 H   0  0
    3.6610   -4.2340    0.1350 C   0  0
    4.6440   -3.9290    0.5010 H   0  0
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    3.5170   -3.9380   -1.3430 C   0  0
    2.5100   -4.2120   -1.6780 H   0  0
    4.2190   -4.5530   -1.9150 H   0  0
    3.7630   -2.4540   -1.6110 C   0  0  3  0  0  0
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    5.6560   -0.5270    2.0640 H   0  0
    3.9410   -0.8690    2.3350 H   0  0
   -0.7910    3.6910   -2.2390 N   0  3
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   -1.0920    2.8190   -1.7660 H   0  0
    0.1040    4.5010   -1.6820 C   0  0
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    1.2310    6.2000   -1.8400 H   0  0
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   -5.7450   -1.2140   -0.2850 C   0  0
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   -8.1900    0.7440    1.1800 H   0  0
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   -6.5940   -2.2190   -0.7760 C   0  0
   -6.1930   -3.0630   -1.3320 H   0  0
   -4.3550   -1.2570   -0.5120 C   0  0
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   -3.5270   -0.2370   -0.0190 C   0  0
   -4.0840    0.8470    0.6740 C   0  0
   -3.4550    1.6690    1.0090 H   0  0
   -5.4630    0.8940    0.9070 C   0  0
   -5.8830    1.7430    1.4420 H   0  0
   -1.7540   -0.1630   -0.5130 S   0  0
   -1.3860   -1.3730   -1.2200 O   0  0
   -1.5510    1.1460   -1.1240 O   0  0
  1  2  1  0
  1  3  1  0
  1 69  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
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 65 67  2  0
 67 68  1  0
 69 70  2  0
 69 71  2  0
M  CHG  1  45   1
M  END
> <Name>
ligand_84

> <OBJECTID>
9223372393340403714

> <index>
85

> <pki-trypsin>
5.7449999

$$$$
ligand_17
  SciTegic09162216033D

 82 85  0  0  1  0            999 V2000
    0.7020   -0.0590    0.7380 N   0  0
    0.4520    0.6730    1.4060 H   0  0
    2.2030   -0.2260    0.5870 C   0  0  3  0  0  0
    2.4630   -0.0830   -0.4630 H   0  0
    2.5620   -1.6790    1.0090 C   0  0
    3.7410   -2.2410    0.4760 N   0  0
    1.9200   -2.2500    1.8820 O   0  0
    2.9840    0.7710    1.4870 C   0  0
    4.0560    0.5430    1.4410 H   0  0
    2.6850    0.6000    2.5280 H   0  0
    2.8240    2.2590    1.1730 C   0  0
    2.8610    3.1830    2.2220 C   0  0
    2.9670    2.8310    3.2420 H   0  0
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    2.7770    4.5520    1.9770 C   0  0
    2.8230    5.2490    2.8100 H   0  0
    2.5360    4.1350   -0.4040 C   0  0
    2.6050    5.0300    0.6800 C   0  0
    2.5040    6.1080    0.5380 H   0  0
    4.0220   -3.6430    0.8020 C   0  0
    3.5160   -3.9260    1.7300 H   0  0
    3.5950   -4.2590    0.0040 H   0  0
    5.5190   -3.9090    0.9540 C   0  0
    5.8760   -3.3990    1.8560 H   0  0
    5.6900   -4.9790    1.1090 H   0  0
    6.3320   -3.4050   -0.2480 C   0  0
    7.3960   -3.4710    0.0080 H   0  0
    5.9970   -1.9350   -0.5220 C   0  0
    6.3740   -1.3280    0.3090 H   0  0
    6.5120   -1.5890   -1.4240 H   0  0
    4.4980   -1.6920   -0.6600 C   0  0
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    4.3430   -0.6170   -0.7450 H   0  0
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    6.3940   -5.3120   -1.2900 H   0  0
    1.3980    3.7730   -2.4800 N   0  3
    1.1060    4.0110   -3.4180 H   0  0
    1.0180    2.9010   -2.0770 H   0  0
    2.1660    4.5820   -1.7640 C   0  0
    2.6210    5.7330   -2.2390 N   0  0
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   -2.3770   -1.7060   -2.1090 C   0  0
   -3.1780   -2.2010   -2.6620 H   0  0
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   -1.5980    2.1170    1.2290 C   0  0
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   -5.3220    1.5460    2.4880 H   0  0
   -3.6980    2.0890    2.8330 H   0  0
   -4.6580    2.9220    1.5800 H   0  0
   -8.3830   -0.5090    0.5220 C   0  0
   -8.5510   -0.2480    1.5720 H   0  0
   -8.6420    0.3780   -0.0650 H   0  0
   -9.0720   -1.3170    0.2510 H   0  0
   -6.5940   -2.1280    1.1810 C   0  0
   -5.5430   -2.4180    1.1200 H   0  0
   -6.7860   -1.8890    2.2320 H   0  0
   -7.2040   -2.9950    0.9100 H   0  0
  1  2  1  0
  1  3  1  0
  1 60  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
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  6 21  1  0
  6 32  1  0
  8  9  1  0
  8 10  1  0
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M  CHG  1  39   1
M  END
> <Name>
ligand_17

> <OBJECTID>
9223372105577594882

> <index>
17

> <pki-trypsin>
6.1370001

$$$$
ligand_2
  SciTegic09162216033D

 73 75  0  0  0  0            999 V2000
   -0.2230   -2.8470   -0.2150 N   0  0
   -0.1260   -3.3780   -1.0870 H   0  0
    0.4600   -1.5250   -0.1960 C   0  0  3  0  0  0
   -0.2400   -0.8710   -0.7290 H   0  0
    1.6640   -1.6130   -1.1950 C   0  0
    1.3790   -1.5010   -2.3830 O   0  0
    0.6560   -0.8750    1.1960 C   0  0
    1.2920   -1.4550    1.8600 H   0  0
   -0.3020   -0.8180    1.7180 H   0  0
    1.1410    0.5550    1.0360 C   0  0
    2.4320    0.9460    1.4160 C   0  0
    3.1070    0.2440    1.8970 H   0  0
    0.3000    1.5020    0.4340 C   0  0
   -0.7140    1.2250    0.1500 H   0  0
    2.8790    2.2430    1.1720 C   0  0
    3.8870    2.5310    1.4630 H   0  0
    0.7520    2.7950    0.1650 C   0  0
    2.0450    3.1670    0.5480 C   0  0
    2.4000    4.1840    0.3780 H   0  0
   -1.0160    4.3820    0.2610 N   0  3
   -1.1270    4.1630    1.2460 H   0  0
   -1.6630    5.0460   -0.1460 H   0  0
   -0.1270    3.7510   -0.4770 C   0  0
    0.0210    4.0310   -1.7580 N   0  0
    0.6510    3.4250   -2.2860 H   0  0
   -0.4550    4.8110   -2.2140 H   0  0
    5.2270   -0.7480   -0.0490 N   0  0
    5.0490   -2.0830    0.6080 C   0  0
    5.6980   -2.8190    0.1200 H   0  0
    5.3220   -2.0450    1.6670 H   0  0
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    2.9800   -2.0140    1.2660 H   0  0
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    4.4590    0.1920   -1.7910 H   0  0
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   -7.6540   -0.8350    0.7510 H   0  0
   -1.6050   -3.2560    0.7220 S   0  0
   -2.1530   -4.4780    0.1700 O   0  0
   -1.2210   -3.1720    2.1160 O   0  0
  1  2  1  0
  1  3  1  0
  1 71  1  0
  3  4  1  0
  3  5  1  0
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 71 73  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_2

> <OBJECTID>
9223372041153085442

> <index>
2

> <pki-trypsin>
6.796

$$$$
ligand_42
  SciTegic09162216033D

 51 53  0  0  1  0            999 V2000
    0.2380   -1.5200    0.5650 N   0  0
    0.3000   -0.8770    1.3610 H   0  0
    1.5840   -2.1230    0.1850 C   0  0  3  0  0  0
    1.8010   -1.8840   -0.8590 H   0  0
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    3.8600    1.8690    2.2030 C   0  0
    4.2180    2.3400    3.1140 H   0  0
    3.2600    2.0250   -0.1460 C   0  0
    3.7330    2.6200    1.0370 C   0  0
    3.9840    3.6820    1.0790 H   0  0
    2.4760   -4.3870   -0.2480 O   0  0
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   -4.6280   -0.2400   -0.1650 C   0  0
   -4.6480    0.8640    0.7390 C   0  0
   -5.8870    1.4530    1.0780 C   0  0
   -5.9550    2.3000    1.7630 H   0  0
   -7.0650    0.9580    0.5270 C   0  0
   -8.0160    1.4160    0.7860 H   0  0
   -7.0440   -0.1210   -0.3480 C   0  0
   -7.9720   -0.4980   -0.7670 H   0  0
   -5.8370   -0.7190   -0.6910 C   0  0
   -5.8520   -1.5590   -1.3820 H   0  0
   -3.4020   -0.8130   -0.5430 C   0  0
   -3.3770   -1.6180   -1.2730 H   0  0
   -2.2030   -0.3090   -0.0310 C   0  0
   -2.2100    0.7740    0.8580 C   0  0
   -1.2780    1.1960    1.2220 H   0  0
   -3.4270    1.3480    1.2460 C   0  0
   -3.4220    2.1990    1.9230 H   0  0
   -0.6170   -0.8670   -0.7560 S   0  0
   -0.8700   -1.9510   -1.6810 O   0  0
    0.0900    0.3330   -1.1880 O   0  0
  1  2  1  0
  1  3  1  0
  1 49  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
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 13 14  1  0
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 15 16  1  0
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 20 21  1  0
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 44 49  1  0
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 47 48  1  0
 49 50  2  0
 49 51  2  0
M  CHG  1  25   1
M  END
> <Name>
ligand_42

> <OBJECTID>
9223372212951777282

> <index>
41

> <pki-trypsin>
5.6020002

$$$$
ligand_10
  SciTegic09162216033D

 69 73  0  0  1  0            999 V2000
   -0.7820   -0.5290    0.9070 N   0  0
   -0.8050   -1.3950    1.4800 H   0  0
    0.6500   -0.0350    0.7450 C   0  0  3  0  0  0
    0.8490    0.2070   -0.3030 H   0  0
    1.5100   -1.2490    1.1640 C   0  0
    2.8120   -1.3590    0.6620 N   0  0
    1.0420   -2.0800    1.9350 O   0  0
    0.9400    1.1780    1.6770 C   0  0
    2.0150    1.3880    1.6810 H   0  0
    0.6860    0.8880    2.7040 H   0  0
    0.2200    2.4950    1.3560 C   0  0
   -0.0860    3.3800    2.3990 C   0  0
    0.1590    3.1170    3.4240 H   0  0
   -0.0660    2.9140    0.0440 C   0  0
    0.2400    2.2920   -0.7890 H   0  0
   -0.6950    4.6090    2.1440 C   0  0
   -0.9160    5.2810    2.9710 H   0  0
   -0.7570    4.1170   -0.2340 C   0  0
   -1.0370    4.9770    0.8440 C   0  0
   -1.5360    5.9370    0.6930 H   0  0
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    5.0320   -2.4430    1.1280 C   0  0
    5.2230   -2.0640    2.1390 H   0  0
    5.5430   -3.4090    1.0400 H   0  0
    5.6500   -1.4600    0.1660 C   0  0
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   -7.4630   -1.5310    0.5360 C   0  0
   -8.0620   -0.8300    1.1190 H   0  0
   -8.1070   -2.6140   -0.0530 C   0  0
   -9.1790   -2.7370    0.0770 H   0  0
   -7.3990   -3.5470   -0.7990 C   0  0
   -7.9180   -4.3880   -1.2480 H   0  0
   -6.0280   -3.4030   -0.9750 C   0  0
   -5.4950   -4.1420   -1.5660 H   0  0
   -3.9730   -2.1460   -0.6180 C   0  0
   -3.4230   -2.8530   -1.2330 H   0  0
   -3.3150   -1.0420   -0.0710 C   0  0
   -4.0070   -0.1070    0.7110 C   0  0
   -3.4780    0.7380    1.1420 H   0  0
   -5.3830   -0.2670    0.9250 C   0  0
   -5.9190    0.4580    1.5340 H   0  0
   -1.6000   -0.7000   -0.5730 S   0  0
   -1.0570   -1.8730   -1.2250 O   0  0
   -1.6110    0.5900   -1.2510 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
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  6 21  1  0
  6 28  1  0
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  8 10  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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 16 17  1  0
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 18 19  1  0
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 65 66  1  0
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 67 69  2  0
M  CHG  1  43   1
M  END
> <Name>
ligand_10

> <OBJECTID>
9223372075512823810

> <index>
10

> <pki-trypsin>
6.8860002

$$$$
ligand_20
  SciTegic09162216033D

 60 63  0  0  1  0            999 V2000
   -0.1200   -0.7920    0.5570 N   0  0
   -0.3430   -1.7110    0.9890 H   0  0
    1.3890   -0.6910    0.3520 C   0  0  3  0  0  0
    1.6150   -0.3970   -0.6770 H   0  0
    1.9160   -2.1390    0.5740 C   0  0
    3.2020   -2.4750    0.1070 N   0  0
    1.1940   -2.9540    1.1380 O   0  0
    1.9960    0.3000    1.3890 C   0  0
    3.0860    0.2070    1.3990 H   0  0
    1.6600   -0.0030    2.3880 H   0  0
    1.6680    1.7870    1.2000 C   0  0
    1.6080    2.6260    2.3210 C   0  0
    1.7440    2.2090    3.3140 H   0  0
    1.5210    2.3830   -0.0650 C   0  0
    1.6350    1.7660   -0.9500 H   0  0
    1.3820    3.9960    2.1850 C   0  0
    1.3610    4.6330    3.0700 H   0  0
    1.2000    3.7520   -0.2270 C   0  0
    1.1660    4.5570    0.9260 C   0  0
    0.9540    5.6260    0.8630 H   0  0
    3.5450   -3.9030    0.0820 C   0  0
    3.0150   -4.4380    0.8750 H   0  0
    3.1960   -4.2930   -0.8810 H   0  0
    5.0480   -4.1300    0.2210 C   0  0
    5.4010   -3.8340    1.2160 H   0  0
    5.2780   -5.1920    0.0860 H   0  0
    5.7830   -3.3900   -0.7770 O   0  0
    5.5620   -1.9780   -0.5880 C   0  0
    5.9270   -1.6880    0.4040 H   0  0
    6.1540   -1.4430   -1.3370 H   0  0
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    0.0480    3.4580   -2.3010 N   0  3
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   -0.2750    2.5460   -1.9380 H   0  0
    0.7880    4.2660   -1.5540 C   0  0
    1.1990    5.4560   -1.9780 N   0  0
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   -4.9820   -1.3510   -0.3210 C   0  0
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   -5.5630   -3.1150   -1.4340 H   0  0
   -3.6330   -1.4190   -0.6880 C   0  0
   -3.2730   -2.2040   -1.3490 H   0  0
   -2.7380   -0.4670   -0.2190 C   0  0
   -3.1590    0.5800    0.6070 C   0  0
   -2.4470    1.3140    0.9710 H   0  0
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   -4.8260    1.4980    1.6000 H   0  0
   -1.0420   -0.4910   -0.8480 S   0  0
   -0.8650   -1.6470   -1.6990 O   0  0
   -0.7420    0.8500   -1.3390 O   0  0
  1  2  1  0
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  1 58  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
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 58 60  2  0
M  CHG  1  34   1
M  END
> <Name>
ligand_20

> <OBJECTID>
9223372118462496770

> <index>
21

> <pki-trypsin>
6.678

$$$$
ligand_3
  SciTegic09162216033D

 71 73  0  0  0  0            999 V2000
    0.8540   -2.1600   -0.2640 N   0  0
    1.1350   -2.6180   -1.1390 H   0  0
    0.9840   -0.6810   -0.2360 C   0  0  3  0  0  0
    0.1310   -0.2950   -0.8030 H   0  0
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    1.7410   -0.4030    1.8440 H   0  0
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    0.9870    1.4600    1.0900 C   0  0
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   -0.0270    3.5140    0.2880 C   0  0
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    1.1940    5.2920    0.5080 H   0  0
   -2.2600    4.3860    0.2620 N   0  3
   -2.4010    4.0570    1.2120 H   0  0
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   -0.0100   -2.8610    2.0400 O   0  0
  1  2  1  0
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 69 71  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_3

> <OBJECTID>
9223372045448052738

> <index>
3

> <pki-trypsin>
6.699

$$$$
ligand_75
  SciTegic09162216033D

 68 71  0  0  1  0            999 V2000
   -0.3280   -0.0360    1.1440 N   0  0
   -0.6410    0.7220    1.7600 H   0  0
    1.1850   -0.0540    0.9690 C   0  0  3  0  0  0
    1.4190    0.0360   -0.0950 H   0  0
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    1.8540    1.0830    1.7970 C   0  0
    2.9410    0.9500    1.8050 H   0  0
    1.5320    0.9730    2.8410 H   0  0
    1.5770    2.5230    1.3630 C   0  0
    1.6230    3.5380    2.3250 C   0  0
    1.8210    3.2930    3.3640 H   0  0
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    1.4110    2.1380   -0.7470 H   0  0
    1.4310    4.8700    1.9680 C   0  0
    1.4740    5.6390    2.7350 H   0  0
    1.0820    4.2330   -0.3480 C   0  0
    1.1510    5.2220    0.6500 C   0  0
    0.9670    6.2740    0.4250 H   0  0
    3.3700   -3.2400    1.4000 C   0  0
    2.5520   -3.7620    1.9070 H   0  0
    4.1280   -3.0270    2.1610 H   0  0
    3.9690   -4.1790    0.3460 C   0  0
    4.8820   -3.7450   -0.0640 H   0  0
    4.3090   -5.0850    0.8590 H   0  0
    3.8500   -1.7370   -1.4690 C   0  0
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   -0.1420    3.6170   -2.3070 N   0  3
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   -5.1680   -1.0290   -0.0400 C   0  0
   -5.7290    0.1300    0.5730 C   0  0
   -7.1320    0.2110    0.7350 C   0  0
   -7.6110    1.0740    1.2000 H   0  0
   -7.9420   -0.8280    0.2890 C   0  0
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   -2.9450   -0.0680    0.1690 C   0  0
   -3.4840    1.0790    0.7670 C   0  0
   -2.8440    1.9080    1.0500 H   0  0
   -4.8670    1.1680    0.9790 C   0  0
   -5.2760    2.0640    1.4400 H   0  0
   -1.1800   -0.0900   -0.3310 S   0  0
   -0.8900   -1.3580   -0.9670 O   0  0
   -0.9250    1.1650   -1.0280 O   0  0
    3.0150   -4.6180   -0.7880 C   0  0
    2.4430   -5.4800   -0.4230 H   0  0
    3.6120   -4.9910   -1.6260 H   0  0
    1.9960   -3.5880   -1.3080 C   0  0
    1.3310   -4.1030   -2.0090 H   0  0
    1.3370   -3.2710   -0.4980 H   0  0
    2.5730   -2.3630   -2.0430 C   0  0
    2.7910   -2.6630   -3.0740 H   0  0
    1.7950   -1.5970   -2.1150 H   0  0
  1  2  1  0
  1  3  1  0
  1 57  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 30  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
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 12 16  1  0
 14 15  1  0
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 21 22  1  0
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 60 63  1  0
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 63 65  1  0
 63 66  1  0
 66 67  1  0
 66 68  1  0
M  CHG  1  33   1
M  END
> <Name>
ligand_75

> <OBJECTID>
9223372354685698050

> <index>
76

> <pki-trypsin>
6.2150002

$$$$
ligand_31
  SciTegic09162216033D

 67 71  0  0  1  0            999 V2000
   -0.4980   -0.3530    0.9420 N   0  0
   -1.0430    0.1780    1.6250 H   0  0
    0.9300    0.1400    0.8450 C   0  0  3  0  0  0
    1.1580    0.3980   -0.1930 H   0  0
    1.7940   -1.0620    1.3000 C   0  0
    2.9050   -1.3930    0.5000 N   0  0
    1.5020   -1.6960    2.3080 O   0  0
    1.1670    1.3610    1.7880 C   0  0
    2.2300    1.6200    1.7810 H   0  0
    0.9380    1.0530    2.8170 H   0  0
    0.3760    2.6390    1.4810 C   0  0
   -0.0230    3.4740    2.5320 C   0  0
    0.1990    3.1940    3.5570 H   0  0
    0.1060    3.0710    0.1710 C   0  0
    0.4730    2.4880   -0.6650 H   0  0
   -0.6960    4.6720    2.2880 C   0  0
   -0.9880    5.3050    3.1230 H   0  0
   -0.6530    4.2340   -0.1000 C   0  0
   -1.0190    5.0490    0.9860 C   0  0
   -1.5770    5.9760    0.8380 H   0  0
    3.4330   -2.6860    0.5540 C   0  0
    4.6700   -2.9820    0.1170 C   0  0
    5.0530   -3.9950    0.1620 H   0  0
    5.5570   -1.9130   -0.3600 C   0  0
    5.0070   -0.6530   -0.6180 C   0  0
    3.5290   -0.4330   -0.4260 C   0  0
    3.0230   -0.5290   -1.3950 H   0  0
    3.3660    0.5800   -0.0480 H   0  0
    2.5610   -3.8540    0.9600 C   0  0
    2.9440   -4.8880    1.4840 O   0  0
    1.4010   -3.7970    0.2760 O   0  0
    0.9210   -4.6280    0.4640 H   0  0
    6.9220   -2.1300   -0.5840 C   0  0
    7.3720   -3.0970   -0.3790 H   0  0
    7.7240   -1.0940   -1.0690 C   0  0
    8.7840   -1.2630   -1.2390 H   0  0
    7.1670    0.1530   -1.3450 C   0  0
    7.7910    0.9510   -1.7370 H   0  0
    5.8110    0.3710   -1.1310 C   0  0
    5.3580    1.3280   -1.3690 H   0  0
   -1.4570    3.4470   -2.2090 N   0  3
   -1.7480    3.5470   -3.1720 H   0  0
   -1.4610    2.4910   -1.8090 H   0  0
   -1.1220    4.5010   -1.4760 C   0  0
   -1.1410    5.7430   -1.9530 N   0  0
   -0.8060    6.5140   -1.3840 H   0  0
   -1.4170    5.9640   -2.9040 H   0  0
   -4.8630   -2.5340   -0.4860 C   0  0
   -5.7040   -1.6340    0.2390 C   0  0
   -7.0800   -1.9350    0.3830 C   0  0
   -7.7630   -1.2820    0.9290 H   0  0
   -7.5970   -3.0920   -0.1870 C   0  0
   -8.6540   -3.3190   -0.0790 H   0  0
   -6.7800   -3.9640   -0.8960 C   0  0
   -7.2030   -4.8620   -1.3360 H   0  0
   -5.4240   -3.6930   -1.0450 C   0  0
   -4.8130   -4.3910   -1.6120 H   0  0
   -3.4980   -2.2380   -0.6540 C   0  0
   -2.8540   -2.9110   -1.2190 H   0  0
   -2.9700   -1.0590   -0.1170 C   0  0
   -3.7830   -0.1760    0.6070 C   0  0
   -3.3690    0.7330    1.0240 H   0  0
   -5.1380   -0.4650    0.7830 C   0  0
   -5.7580    0.2310    1.3440 H   0  0
   -1.2740   -0.5470   -0.5670 S   0  0
   -0.6210   -1.6330   -1.2660 O   0  0
   -1.3800    0.7750   -1.1800 O   0  0
  1  2  1  0
  1  3  1  0
  1 65  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 26  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 44  1  0
 19 20  1  0
 21 22  2  0
 21 29  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 33  2  0
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 26 27  1  0
 26 28  1  0
 29 30  2  0
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 31 32  1  0
 33 34  1  0
 33 35  1  0
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 60 65  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 65 66  2  0
 65 67  2  0
M  CHG  1  41   1
M  END
> <Name>
ligand_31

> <OBJECTID>
9223372165707137026

> <index>
29

> <pki-trypsin>
5.3470001

$$$$
ligand_16
  SciTegic09162216033D

 74 76  0  0  1  0            999 V2000
   -0.5410   -1.0390    0.6960 N   0  3
   -0.4980   -1.8980    1.2570 H   0  0
    0.8400   -0.4010    0.7310 C   0  0  3  0  0  0
    1.1150   -0.0920   -0.2730 H   0  0
    1.9170   -1.4370    1.1240 C   0  0
    1.5770   -2.4880    1.6400 O   0  0
    0.8430    0.7590    1.7840 C   0  0
    1.8430    0.9180    2.1970 H   0  0
    0.2100    0.4700    2.6310 H   0  0
    0.3520    2.1000    1.2570 C   0  0
   -0.1210    3.0960    2.1270 C   0  0
   -0.1510    2.9270    3.2000 H   0  0
    0.3720    2.3810   -0.1090 C   0  0
    0.7240    1.6440   -0.8100 H   0  0
   -0.5970    4.3060    1.6180 C   0  0
   -0.9710    5.0620    2.3020 H   0  0
   -0.1650    3.5410   -0.6440 C   0  0
   -0.6300    4.5310    0.2400 C   0  0
   -1.0220    5.4760   -0.1300 H   0  0
   -1.5110    4.0540   -2.5570 N   0  3
   -2.2250    4.3910   -1.9210 H   0  0
   -1.7770    3.9150   -3.5210 H   0  0
   -0.3700    3.5880   -2.0920 C   0  0
    0.5260    3.0640   -2.9110 N   0  0
    1.3970    2.6720   -2.5610 H   0  0
    0.3680    3.0370   -3.9120 H   0  0
    5.8800   -1.0760   -0.2840 N   0  0
    5.3100    0.2170    0.1990 C   0  0
    5.6850    0.4290    1.2060 H   0  0
    5.6070    1.0390   -0.4590 H   0  0
    3.7700    0.0950    0.1950 C   0  0
    3.3290    0.9970    0.6210 H   0  0
    3.4040    0.0040   -0.8340 H   0  0
    3.2790   -1.0900    0.9350 N   0  0
    4.3230   -1.9830    1.4950 C   0  0
    4.7260   -1.4690    2.3760 H   0  0
    3.8830   -2.9180    1.8520 H   0  0
    5.4720   -2.2910    0.5070 C   0  0
    5.1380   -3.0490   -0.2080 H   0  0
    6.3290   -2.6940    1.0550 H   0  0
    7.4220   -1.0570   -1.0560 S   0  0
    7.7410   -2.3990   -1.5020 O   0  0
    7.4350    0.0640   -1.9750 O   0  0
    8.4920   -0.6600    0.3200 C   0  0
    8.4020   -1.4420    1.0780 H   0  0
    9.5180   -0.6220   -0.0570 H   0  0
    8.2060    0.3160    0.7220 H   0  0
   -3.1300   -1.3800   -0.5210 C   0  0
   -3.7700   -0.2710    0.1250 C   0  0
   -5.1850   -0.3090    0.3630 C   0  0
   -5.9560   -1.3950   -0.1070 C   0  0
   -5.3190   -2.4420   -0.7930 C   0  0
   -5.9030   -3.2660   -1.1850 H   0  0
   -3.9310   -2.4550   -1.0130 C   0  0
   -3.3640   -3.6240   -1.7820 C   0  0
   -2.7720   -3.2740   -2.6340 H   0  0
   -2.7570   -4.2530   -1.1250 H   0  0
   -4.1610   -4.2530   -2.1910 H   0  0
   -2.9680    0.9170    0.6040 C   0  0
   -2.2050    1.1840   -0.1240 H   0  0
   -3.5850    1.8110    0.7130 H   0  0
   -2.5060    0.6950    1.5700 H   0  0
   -5.8820    0.8190    1.0980 C   0  0
   -5.3160    1.1020    1.9910 H   0  0
   -5.9820    1.6880    0.4400 H   0  0
   -6.8790    0.5370    1.4440 H   0  0
   -7.3760   -1.3360    0.1130 O   0  0
   -8.0760   -2.5620   -0.1570 C   0  0
   -8.0880   -2.7670   -1.2330 H   0  0
   -7.6380   -3.3940    0.4050 H   0  0
   -9.1100   -2.4350    0.1750 H   0  0
   -1.2470   -1.3690   -0.8370 S   0  0
   -0.8060   -2.7070   -1.1770 O   0  0
   -0.9410   -0.2490   -1.7110 O   0  0
  1  2  1  0
  1  3  1  0
  1 72  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 34  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
 15 18  2  0
 17 18  1  0
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 18 19  1  0
 20 21  1  0
 20 22  1  0
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 27 28  1  0
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 28 31  1  0
 31 32  1  0
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 34 35  1  0
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 67 68  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  0
 72 73  2  0
 72 74  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_16

> <OBJECTID>
9223372101282627586

> <index>
16

> <pki-trypsin>
5.7449999

$$$$
ligand_1
  SciTegic09162216033D

 75 78  0  0  0  0            999 V2000
   -1.0200    0.3740   -2.5940 N   0  0
   -1.7370   -0.2410   -2.9880 H   0  0
    0.0320   -0.2390   -1.7320 C   0  0  3  0  0  0
   -0.2150   -0.0970   -0.6750 H   0  0
    1.3980    0.4200   -2.1150 C   0  0
    1.7780    0.4480   -3.2820 O   0  0
    0.0530   -1.7460   -2.0460 C   0  0
    0.0020   -1.9120   -3.1290 H   0  0
   -0.8380   -2.2290   -1.6290 H   0  0
    1.2830   -2.4170   -1.5000 C   0  0
    2.3400   -2.7010   -2.3650 C   0  0
    2.2500   -2.4830   -3.4280 H   0  0
    1.4180   -2.6480   -0.1270 C   0  0
    0.5750   -2.4480    0.5280 H   0  0
    3.5340   -3.1970   -1.8660 C   0  0
    4.3590   -3.4010   -2.5440 H   0  0
    2.6190   -3.1530    0.3930 C   0  0
    3.6820   -3.4010   -0.4980 C   0  0
    4.6290   -3.7980   -0.1360 H   0  0
    3.2330   -4.7240    2.0590 N   0  3
    3.5100   -5.3460    1.3070 H   0  0
    3.3050   -5.0770    3.0050 H   0  0
    2.7310   -3.5450    1.7980 C   0  0
    2.3000   -2.7700    2.7730 N   0  0
    1.9480   -1.8390    2.5600 H   0  0
    2.4450   -3.0190    3.7500 H   0  0
    4.1150    2.1080    0.5640 N   0  0
    4.5250    1.6800   -0.8160 C   0  0
    4.3620    2.5080   -1.5160 H   0  0
    5.5860    1.4110   -0.8340 H   0  0
    3.6950    0.4710   -1.2230 C   0  0
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    3.9610   -0.3730   -0.5800 H   0  0
    2.2590    0.6850   -1.0450 N   0  0
    1.8290    1.2720    0.2420 C   0  0
    0.7760    1.5530    0.2010 H   0  0
    1.9390    0.4890    1.0000 H   0  0
    2.6750    2.5060    0.6290 C   0  0
    2.4120    2.8240    1.6410 H   0  0
    2.4940    3.3370   -0.0610 H   0  0
    5.3020    2.9100    1.5210 S   0  0
    4.6900    3.6200    2.6290 O   0  0
    6.3600    1.9470    1.7510 O   0  0
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M  CHG  1  20   1
M  END
> <Name>
ligand_1

> <OBJECTID>
9223372036858118146

> <index>
1

> <pki-trypsin>
6.77

$$$$
ligand_78
  SciTegic09162216033D

 68 71  0  0  1  0            999 V2000
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    1.5670   -1.7570    1.2930 C   0  0
    2.7690   -2.1430    0.6280 N   0  0
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    0.9020    3.1100    2.4600 C   0  0
    1.0380    2.8260    3.5000 H   0  0
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    1.1000    1.8940   -0.6920 H   0  0
    0.6010    4.4380    2.1570 C   0  0
    0.5060    5.1600    2.9610 H   0  0
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    0.1510    5.8840    0.6450 H   0  0
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  3  4  1  0
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M  CHG  1  42   1
M  END
> <Name>
ligand_78

> <OBJECTID>
9223372367570599938

> <index>
79

> <pki-trypsin>
5.7210002

$$$$
ligand_79
  SciTegic09162216033D

 57 59  0  0  1  0            999 V2000
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_79

> <OBJECTID>
9223372371865567234

> <index>
80

> <pki-trypsin>
6.1490002

$$$$
ligand_25
  SciTegic09162216033D

 86 88  0  0  1  0            999 V2000
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 83 84  1  0
 83 85  1  0
 83 86  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_25

> <OBJECTID>
9223372139937333250

> <index>
25

> <pki-trypsin>
6.1609998

$$$$
ligand_73
  SciTegic09162216033D

 60 62  0  0  1  0            999 V2000
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   -0.1890    0.4710    1.6770 H   0  0
    1.4600   -0.5960    0.8360 C   0  0  3  0  0  0
    1.7110   -0.5270   -0.2290 H   0  0
    1.7330   -2.0450    1.2690 C   0  0
    1.0490   -2.6890    2.0570 O   0  0
    2.3460    0.3700    1.6710 C   0  0
    3.3930    0.0500    1.6040 H   0  0
    2.0640    0.2710    2.7260 H   0  0
    2.3030    1.8540    1.2960 C   0  0
    2.5070    2.8120    2.2940 C   0  0
    2.6550    2.5010    3.3240 H   0  0
    2.1530    2.3080   -0.0270 C   0  0
    2.0540    1.5840   -0.8290 H   0  0
    2.5320    4.1720    1.9930 C   0  0
    2.6970    4.8940    2.7880 H   0  0
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    2.3220    4.6120    0.6890 C   0  0
    2.3130    5.6880    0.5040 H   0  0
    2.8910   -2.4910    0.6750 O   0  0
    3.2160   -3.8710    0.9150 C   0  0
    2.9320   -4.1680    1.9290 H   0  0
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    2.5000   -3.3260   -1.7590 H   0  0
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   -5.7250   -2.3140   -1.0590 H   0  0
   -3.6100   -0.8030   -0.3360 C   0  0
   -3.3220   -1.6980   -0.8820 H   0  0
   -2.6230    0.0870    0.0980 C   0  0
   -2.9730    1.2730    0.7590 C   0  0
   -2.2060    1.9800    1.0610 H   0  0
   -4.3220    1.5620    1.0010 C   0  0
   -4.5860    2.4910    1.5040 H   0  0
   -0.8890   -0.1630   -0.4290 S   0  0
   -0.7840   -1.4270   -1.1280 O   0  0
   -0.4650    1.0780   -1.0680 O   0  0
  1  2  1  0
  1  3  1  0
  1 58  1  0
  3  4  1  0
  3  5  1  0
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  5 20  1  0
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M  CHG  1  34   1
M  END
> <Name>
ligand_73

> <OBJECTID>
9223372346095763458

> <index>
74

> <pki-trypsin>
6.585

$$$$
ligand_59
  SciTegic09162216033D

 69 72  0  0  1  0            999 V2000
   -0.6870   -0.6910    0.9890 N   0  0
   -1.0330   -0.0100    1.6700 H   0  0
    0.8150   -0.6170    0.8440 C   0  0  3  0  0  0
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    2.7080   -2.2870    0.6360 N   0  0
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    1.4010    0.4590    1.8090 C   0  0
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    1.0260    1.9170    1.5210 C   0  0
    0.9240    2.8300    2.5780 C   0  0
    1.0600    2.4980    3.6010 H   0  0
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    0.6690    4.1810    2.3380 C   0  0
    0.6150    4.8700    3.1750 H   0  0
    0.5490    3.7580   -0.0470 C   0  0
    0.4820    4.6470    1.0390 C   0  0
    0.2740    5.7080    0.8920 H   0  0
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   -3.7460   -2.3570   -1.1420 H   0  0
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   -3.7440    0.5020    0.7140 C   0  0
   -3.0560    1.2380    1.1150 H   0  0
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   -5.4860    1.5090    1.4750 H   0  0
   -1.5120   -0.6250   -0.5050 S   0  0
   -1.2410   -1.8590   -1.2130 O   0  0
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  1  2  1  0
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M  CHG  1  43   1
M  END
> <Name>
ligand_59

> <OBJECTID>
9223372285966221314

> <index>
59

> <pki-trypsin>
5.1020002

$$$$
ligand_37
  SciTegic09162216033D

 78 82  0  0  1  0            999 V2000
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    0.4510    5.2060    0.5970 H   0  0
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  1  2  1  0
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  3  4  1  0
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M  CHG  1  52   1
M  END
> <Name>
ligand_37

> <OBJECTID>
9223372191476940802

> <index>
37

> <pki-trypsin>
7.1739998

$$$$
