ligand_84
  DSViewer          3D                             0

 71 74  0  0  0  0  0  0  0  0999 V2000
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 69 70  2  0  0  0
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M  CHG  1  45   1
M  END
> <OBJECTID>
9223372036858118155

> <index>
85

> <pki-trypsin>
5.745

$$$$
ligand_17
  SciTegic09162216473D

 82 85  0  0  1  0            999 V2000
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M  CHG  1  39   1
M  END
> <Name>
ligand_17

> <OBJECTID>
9223372041153085451

> <index>
17

> <pki-trypsin>
6.1370001

$$$$
ligand_2
  SciTegic09162216473D

 73 75  0  0  0  0            999 V2000
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    0.4600   -1.5250   -0.1960 C   0  0  3  0  0  0
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    1.6640   -1.6130   -1.1950 C   0  0
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    0.6560   -0.8750    1.1960 C   0  0
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    1.1410    0.5550    1.0360 C   0  0
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    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
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    2.4000    4.1840    0.3780 H   0  0
   -1.0160    4.3820    0.2610 N   0  3
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  1  2  1  0
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M  CHG  1  20   1
M  END
> <Name>
ligand_2

> <OBJECTID>
9223372045448052747

> <index>
2

> <pki-trypsin>
6.796

$$$$
ligand_42
  SciTegic09162216473D

 51 53  0  0  1  0            999 V2000
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   -1.2780    1.1960    1.2220 H   0  0
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M  CHG  1  25   1
M  END
> <Name>
ligand_42

> <OBJECTID>
9223372049743020043

> <index>
41

> <pki-trypsin>
5.6020002

$$$$
ligand_10
  SciTegic09162216473D

 69 73  0  0  1  0            999 V2000
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M  CHG  1  43   1
M  END
> <Name>
ligand_10

> <OBJECTID>
9223372054037987339

> <index>
10

> <pki-trypsin>
6.8860002

$$$$
ligand_20
  SciTegic09162216473D

 60 63  0  0  1  0            999 V2000
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M  CHG  1  34   1
M  END
> <Name>
ligand_20

> <OBJECTID>
9223372058332954635

> <index>
21

> <pki-trypsin>
6.678

$$$$
ligand_3
  SciTegic09162216473D

 71 73  0  0  0  0            999 V2000
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 69 71  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_3

> <OBJECTID>
9223372062627921931

> <index>
3

> <pki-trypsin>
6.699

$$$$
ligand_75
  SciTegic09162216473D

 68 71  0  0  1  0            999 V2000
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   -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
    1.7090   -1.4220    1.4810 C   0  0
    2.8960   -1.9340    0.9010 N   0  0
    1.1350   -1.9990    2.3970 O   0  0
    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
    1.3690    2.8980    0.0260 C   0  0
    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
    4.6740   -2.4460   -1.5640 H   0  0
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    4.7710   -1.1640    0.4070 H   0  0
   -0.1420    3.6170   -2.3070 N   0  3
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    0.6120    4.5360   -1.7180 C   0  0
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    1.6120    6.3030   -1.8580 H   0  0
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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
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   -9.0200   -0.7600    0.4070 H   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
 11 14  1  0
 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
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 19 20  1  0
 21 22  1  0
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 21 24  1  0
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 27 28  1  0
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 27 30  1  0
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 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
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 37 38  1  0
 37 39  1  0
 40 41  1  0
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 41 42  2  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>
9223372066922889227

> <index>
76

> <pki-trypsin>
6.2150002

$$$$
ligand_31
  SciTegic09162216473D

 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
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   -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
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 19 20  1  0
 21 22  2  0
 21 29  1  0
 22 23  1  0
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 31 32  1  0
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 33 35  1  0
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 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>
9223372071217856523

> <index>
29

> <pki-trypsin>
5.3470001

$$$$
ligand_16
  SciTegic09162216473D

 74 76  0  0  1  0            999 V2000
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   -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
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    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
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    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
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   -6.8790    0.5370    1.4440 H   0  0
   -7.3760   -1.3360    0.1130 O   0  0
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   -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
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  7  8  1  0
  7  9  1  0
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 15 16  1  0
 15 18  2  0
 17 18  1  0
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 20 21  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>
9223372075512823819

> <index>
16

> <pki-trypsin>
5.7449999

$$$$
ligand_1
  SciTegic09162216473D

 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
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    1.3980    0.4200   -2.1150 C   0  0
    1.7780    0.4480   -3.2820 O   0  0
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    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
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    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
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    3.9610   -0.3730   -0.5800 H   0  0
    2.2590    0.6850   -1.0450 N   0  0
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    1.9390    0.4890    1.0000 H   0  0
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    2.4940    3.3370   -0.0610 H   0  0
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   -4.9770   -1.9830    2.5000 H   0  0
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M  CHG  1  20   1
M  END
> <Name>
ligand_1

> <OBJECTID>
9223372079807791115

> <index>
1

> <pki-trypsin>
6.77

$$$$
ligand_78
  SciTegic09162216473D

 68 71  0  0  1  0            999 V2000
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   -0.9630    0.1850    1.6660 H   0  0
    0.9050   -0.4140    0.8870 C   0  0  3  0  0  0
    1.1100   -0.2090   -0.1540 H   0  0
    1.5670   -1.7570    1.2930 C   0  0
    2.7690   -2.1430    0.6280 N   0  0
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    1.4540    0.7230    1.8070 C   0  0
    2.5480    0.6870    1.8440 H   0  0
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    1.0480    2.1560    1.4450 C   0  0
    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
    0.5250    3.9100   -0.2100 C   0  0
    0.4080    4.8400    0.8370 C   0  0
    0.1510    5.8840    0.6450 H   0  0
    3.3730   -3.3360    1.2540 C   0  0
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   -1.4130   -0.5800   -0.4680 S   0  0
   -1.0980   -1.8480   -1.0930 O   0  0
   -1.1660    0.6830   -1.1540 O   0  0
  1  2  1  0
  1  3  1  0
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  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  6  1  0
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  6 21  1  0
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  8  9  1  0
  8 10  1  0
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 66 68  2  0
M  CHG  1  42   1
M  END
> <Name>
ligand_78

> <OBJECTID>
9223372084102758411

> <index>
79

> <pki-trypsin>
5.7210002

$$$$
ligand_79
  SciTegic09162216473D

 57 59  0  0  1  0            999 V2000
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    1.2200   -0.0690   -0.2000 H   0  0
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    0.6880   -2.6800    1.5800 O   0  0
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   -7.3950   -0.7810    1.7250 H   0  0
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M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_79

> <OBJECTID>
9223372088397725707

> <index>
80

> <pki-trypsin>
6.1490002

$$$$
ligand_25
  SciTegic09162216473D

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

> <OBJECTID>
9223372092692693003

> <index>
25

> <pki-trypsin>
6.1609998

$$$$
ligand_73
  SciTegic09162216473D

 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
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    3.3930    0.0500    1.6040 H   0  0
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    2.5070    2.8120    2.2940 C   0  0
    2.6550    2.5010    3.3240 H   0  0
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    2.0540    1.5840   -0.8290 H   0  0
    2.5320    4.1720    1.9930 C   0  0
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    2.3220    4.6120    0.6890 C   0  0
    2.3130    5.6880    0.5040 H   0  0
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   -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
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M  CHG  1  34   1
M  END
> <Name>
ligand_73

> <OBJECTID>
9223372096987660299

> <index>
74

> <pki-trypsin>
6.585

$$$$
ligand_59
  SciTegic09162216473D

 69 72  0  0  1  0            999 V2000
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   -1.0330   -0.0100    1.6700 H   0  0
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M  CHG  1  43   1
M  END
> <Name>
ligand_59

> <OBJECTID>
9223372101282627595

> <index>
59

> <pki-trypsin>
5.1020002

$$$$
ligand_37
  SciTegic09162216473D

 78 82  0  0  1  0            999 V2000
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M  CHG  1  52   1
M  END
> <Name>
ligand_37

> <OBJECTID>
9223372105577594891

> <index>
37

> <pki-trypsin>
7.1739998

$$$$
