ligand_44
  SciTegic09162216423D

 59 61  0  0  0  0            999 V2000
   -0.5970   -0.5660    0.4750 N   0  3
   -0.7830   -1.2440    1.2330 H   0  0
    0.8790   -0.2860    0.4030 C   0  0  3  0  0  0
    1.1430    0.0580   -0.6030 H   0  0
    1.6020   -1.6130    0.7250 C   0  0
    1.0440   -2.4360    1.4380 O   0  0
    1.2350    0.7750    1.4790 C   0  0
    2.3200    0.7820    1.6320 H   0  0
    0.7920    0.4780    2.4380 H   0  0
    0.8040    2.2130    1.1930 C   0  0
    1.2150    3.2230    2.0710 C   0  0
    1.8060    2.9830    2.9500 H   0  0
    0.0220    2.5790    0.0810 C   0  0
   -0.3480    1.8100   -0.5770 H   0  0
    0.8820    4.5480    1.8260 C   0  0
    1.2250    5.3200    2.5110 H   0  0
   -0.3100    3.9170   -0.2000 C   0  0
    0.1490    4.8940    0.6970 C   0  0
   -0.0420    5.9470    0.5150 H   0  0
   -1.8510    5.3420   -1.4140 N   0  3
   -2.0350    5.8290   -0.5440 H   0  0
   -2.3400    5.6650   -2.2400 H   0  0
   -1.0610    4.2840   -1.4240 C   0  0
   -0.8990    3.5610   -2.5170 N   0  0
   -0.3490    2.7050   -2.4990 H   0  0
   -1.3650    3.8000   -3.3850 H   0  0
    5.4930   -2.4080   -1.0550 C   0  0
    6.4840   -2.6370   -0.6500 H   0  0
    5.5850   -2.4680   -2.1450 H   0  0
    5.1070   -0.9850   -0.6460 C   0  0
    5.5110   -0.7770    0.3510 H   0  0
    5.5680   -0.2650   -1.3300 H   0  0
    3.5940   -0.7920   -0.6220 C   0  0
    3.3640    0.2290   -0.3110 H   0  0
    3.1740   -0.9390   -1.6230 H   0  0
    2.9310   -1.7480    0.2800 N   0  0
    3.6660   -2.9750    0.6080 C   0  0
    4.3200   -2.7500    1.4580 H   0  0
    2.9700   -3.7580    0.9240 H   0  0
    4.4850   -3.4600   -0.5840 C   0  0
    3.8050   -3.6970   -1.4100 H   0  0
    5.0080   -4.3870   -0.3290 H   0  0
   -2.9790   -1.4470   -0.4360 C   0  0
   -3.7200   -0.4620    0.2250 C   0  0
   -3.3000    0.5260    0.3950 H   0  0
   -4.9860   -0.7820    0.7050 C   0  0
   -5.5660   -0.0410    1.2500 H   0  0
   -5.5150   -2.0640    0.4990 C   0  0
   -4.7500   -3.0410   -0.1530 C   0  0
   -5.1350   -4.0470   -0.2820 H   0  0
   -3.4840   -2.7360   -0.6330 C   0  0
   -2.9020   -3.5040   -1.1350 H   0  0
   -6.8590   -2.4180    1.0570 C   0  0
   -7.3410   -3.1870    0.4460 H   0  0
   -6.7520   -2.7920    2.0800 H   0  0
   -7.5170   -1.5420    1.0660 H   0  0
   -1.3110   -1.0510   -0.9860 S   0  0
   -0.6770   -2.2730   -1.4300 O   0  0
   -1.4120    0.1110   -1.8490 O   0  0
  1  2  1  0
  1  3  1  0
  1 57  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 36  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 40  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 51  2  0
 43 57  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 53  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 57 58  2  0
 57 59  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_44

> <OBJECTID>
9223372036858118156

> <index>
45

> <pki-trypsin>
5.921

> <Group_ID_accl>
1

> <MY_2D_QSAR>
5.76756339655022

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.07411496724138

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.153436603449776

$$$$
ligand_53
  SciTegic09162216423D

 78 82  0  0  1  0            999 V2000
   -1.3890   -0.1390    0.5160 N   0  0
   -1.8810    0.0670    1.3890 H   0  0
   -0.4240    0.9740    0.1200 C   0  0  3  0  0  0
   -0.6670    1.3080   -0.8910 H   0  0
    1.0300    0.4000    0.1370 C   0  0
    2.0310    1.1600   -0.5160 N   0  0
    1.3100   -0.5670    0.8350 O   0  0
   -0.4690    2.1550    1.1340 C   0  0
    0.3150    2.8800    0.8860 H   0  0
   -0.2140    1.7620    2.1260 H   0  0
   -1.7750    2.9340    1.2480 C   0  0
   -2.1200    3.4990    2.4800 C   0  0
   -1.4850    3.3500    3.3490 H   0  0
   -2.6060    3.1980    0.1470 C   0  0
   -2.3230    2.8330   -0.8340 H   0  0
   -3.2810    4.2590    2.6180 C   0  0
   -3.5290    4.6890    3.5860 H   0  0
   -3.8260    3.8970    0.2790 C   0  0
   -4.1360    4.4490    1.5340 C   0  0
   -5.0560    5.0130    1.6950 H   0  0
    3.4600    0.6830   -0.3290 C   0  0  3  0  0  0
    3.4640   -0.3870   -0.5650 H   0  0
    4.5120    1.4120   -1.1930 C   0  0
    4.8690    2.3090   -0.6730 H   0  0
    5.3860    0.7670   -1.3260 H   0  0
    3.9990    1.8180   -2.5570 C   0  0
    4.7760    2.3690   -3.0960 H   0  0
    3.7460    0.9340   -3.1520 H   0  0
    2.7870    2.6990   -2.3670 C   0  0
    3.0390    3.5520   -1.7260 H   0  0
    2.4590    3.0970   -3.3320 H   0  0
    1.6670    1.8920   -1.7450 C   0  0
    1.2980    1.1520   -2.4640 H   0  0
    0.8410    2.5710   -1.5220 H   0  0
    3.9070    0.8890    1.1640 C   0  0
    3.2570    1.5800    1.9400 O   0  0
    4.6570   -0.1730    1.6100 O   0  0
    6.0820   -0.0570    1.4190 C   0  0
    6.3300    0.7770    0.7560 H   0  0
    6.5220    0.1430    2.4010 H   0  0
    6.6540   -1.3490    0.8720 C   0  0
    5.8330   -2.3350    0.2900 C   0  0
    4.7520   -2.2110    0.2440 H   0  0
    6.3910   -3.5000   -0.2270 C   0  0
    5.7500   -4.2580   -0.6670 H   0  0
    7.7680   -3.6980   -0.1830 C   0  0
    8.1970   -4.6090   -0.5880 H   0  0
    8.5940   -2.7300    0.3810 C   0  0
    9.6680   -2.8880    0.4110 H   0  0
    8.0470   -1.5610    0.9050 C   0  0
    8.7060   -0.8150    1.3380 H   0  0
   -4.8530    2.8290   -1.5910 N   0  3
   -5.4830    2.7660   -2.3780 H   0  0
   -4.3190    1.9770   -1.3470 H   0  0
   -4.7800    3.9260   -0.8480 C   0  0
   -5.4860    5.0250   -1.1020 N   0  0
   -5.3470    5.8570   -0.5400 H   0  0
   -6.1280    5.1030   -1.8830 H   0  0
   -4.2710   -4.2320   -0.1970 C   0  0
   -5.2440   -3.9500    0.8060 C   0  0
   -6.1550   -4.9610    1.1800 C   0  0
   -6.9170   -4.7960    1.9440 H   0  0
   -6.1000   -6.2060    0.5640 C   0  0
   -6.8060   -6.9800    0.8530 H   0  0
   -5.1530   -6.4780   -0.4140 C   0  0
   -5.1240   -7.4570   -0.8840 H   0  0
   -4.2420   -5.5000   -0.7950 C   0  0
   -3.5160   -5.7370   -1.5690 H   0  0
   -3.3740   -3.2300   -0.5950 C   0  0
   -2.6520   -3.4220   -1.3830 H   0  0
   -3.4310   -1.9640   -0.0110 C   0  0
   -4.3840   -1.6710    0.9720 C   0  0
   -4.4530   -0.6790    1.4050 H   0  0
   -5.2780   -2.6660    1.3820 C   0  0
   -6.0230   -2.4280    2.1380 H   0  0
   -2.4370   -0.6240   -0.7450 S   0  0
   -1.6240   -1.1810   -1.8080 O   0  0
   -3.3420    0.4880   -1.0100 O   0  0
  1  2  1  0
  1  3  1  0
  1 76  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
 18 55  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 35  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 41 50  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 59 67  2  0
 59 69  1  0
 60 61  2  0
 60 74  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 69 70  1  0
 69 71  2  0
 71 72  1  0
 71 76  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 76 77  2  0
 76 78  2  0
M  CHG  1  52   1
M  END
> <Name>
ligand_53

> <OBJECTID>
9223372041153085452

> <index>
53

> <pki-trypsin>
5.921

> <Group_ID_accl>
1

> <MY_2D_QSAR>
6.33611645039521

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.48597441436617

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.415116450395206

$$$$
ligand_45
  SciTegic09162216423D

 64 67  0  0  1  0            999 V2000
   -1.7820    0.7660   -1.5870 N   0  0
   -1.7440    0.9340   -2.5950 H   0  0
   -0.5750    0.1660   -0.9810 C   0  0  3  0  0  0
   -0.7500   -0.0390    0.0760 H   0  0
    0.6010    1.1380   -1.2470 C   0  0
    0.7810    1.5470   -2.3870 O   0  0
   -0.3380   -1.1530   -1.7400 C   0  0
   -0.4240   -1.0050   -2.8230 H   0  0
   -1.1110   -1.8860   -1.4770 H   0  0
    1.0170   -1.7170   -1.4300 C   0  0
    2.0890   -1.4800   -2.2980 C   0  0
    1.9290   -0.9410   -3.2290 H   0  0
    1.2350   -2.3330   -0.2020 C   0  0
    0.3900   -2.5070    0.4580 H   0  0
    3.3750   -1.8550   -1.9390 C   0  0
    4.2050   -1.6470   -2.6110 H   0  0
    2.5220   -2.7220    0.1710 C   0  0
    3.5940   -2.4730   -0.7120 C   0  0
    4.6090   -2.7560   -0.4470 H   0  0
    3.4100   -4.6020    1.2960 N   0  3
    3.7680   -4.9350    0.4050 H   0  0
    3.5900   -5.1870    2.1020 H   0  0
    2.7250   -3.4900    1.3890 C   0  0
    2.2170   -3.1230    2.5490 N   0  0
    1.7190   -2.2470    2.6400 H   0  0
    2.3170   -3.7040    3.3770 H   0  0
    2.7860    3.3110    1.4110 C   0  0
    3.5430    2.7490    1.9710 H   0  0
    2.8440    4.3510    1.7500 H   0  0
    3.0750    3.2310   -0.0970 C   0  0  3  0  0  0
    2.3640    3.8770   -0.6240 H   0  0
    2.8950    1.7890   -0.5920 C   0  0
    3.0450    1.7340   -1.6760 H   0  0
    3.6360    1.1270   -0.1280 H   0  0
    1.5700    1.2710   -0.2350 N   0  0
    1.2450    1.3300    1.1950 C   0  0
    0.2270    0.9960    1.3890 H   0  0
    1.9250    0.6480    1.7150 H   0  0
    1.4020    2.7500    1.7300 C   0  0
    1.2400    2.7560    2.8130 H   0  0
    0.6400    3.3990    1.2850 H   0  0
    4.4900    3.7260   -0.3950 C   0  0
    5.2400    3.1080    0.1100 H   0  0
    4.6930    3.6940   -1.4700 H   0  0
    4.6180    4.7590   -0.0570 H   0  0
   -4.5020   -0.1770   -0.2860 C   0  0
   -4.3020   -0.5820   -1.5720 N   0  0
   -4.9970   -1.6440   -2.0300 C   0  0
   -4.7860   -1.9190   -3.0600 H   0  0
   -5.9230   -2.3530   -1.2840 C   0  0
   -6.4670   -3.1910   -1.7130 H   0  0
   -6.1420   -1.9490    0.0270 C   0  0
   -6.8670   -2.4870    0.6300 H   0  0
   -5.4360   -0.8550    0.5560 C   0  0
   -5.6480   -0.4310    1.8790 C   0  0
   -6.3750   -0.9380    2.5090 H   0  0
   -4.9440    0.6460    2.4040 C   0  0
   -5.1330    0.9710    3.4260 H   0  0
   -4.0240    1.3220    1.6150 C   0  0
   -3.5020    2.1840    2.0230 H   0  0
   -3.8180    0.9150    0.2880 C   0  0
   -2.6890    1.9070   -0.7320 S   0  0
   -1.7880    2.6080    0.1640 O   0  0
   -3.4980    2.6190   -1.6930 O   0  0
  1  2  1  0
  1  3  1  0
  1 62  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 39  1  0
 30 31  1  0
 30 32  1  0
 30 42  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 46 54  1  0
 46 61  2  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 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_45

> <OBJECTID>
9223372045448052748

> <index>
44

> <pki-trypsin>
5.4439998

> <Group_ID_accl>
1

> <MY_2D_QSAR>
5.44399979975149

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24704914199718

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
2.48509657296836e-010

$$$$
ligand_30
  SciTegic09162216423D

 61 63  0  0  1  0            999 V2000
   -0.1500   -0.6620    1.2930 N   0  0
   -0.2470    0.1620    1.8930 H   0  0
    1.2980   -1.1040    1.1600 C   0  0  3  0  0  0
    1.5710   -1.0980    0.1050 H   0  0
    1.4140   -2.5560    1.6870 C   0  0
    2.4850   -3.3170    1.2490 N   0  0
    2.5340   -4.2350    1.6750 H   0  0
    0.6880   -2.9920    2.5690 O   0  0
    2.2500   -0.1880    1.9860 C   0  0
    3.2610   -0.6090    1.9850 H   0  0
    1.9190   -0.2040    3.0320 H   0  0
    2.3700    1.2720    1.5420 C   0  0
    2.6620    2.2500    2.4960 C   0  0
    2.7620    1.9760    3.5430 H   0  0
    2.3060    1.6690    0.1970 C   0  0
    2.1630    0.9150   -0.5680 H   0  0
    2.8430    3.5800    2.1260 C   0  0
    3.0740    4.3190    2.8880 H   0  0
    2.4050    3.0250   -0.1960 C   0  0
    2.7080    3.9750    0.7970 C   0  0
    2.8240    5.0340    0.5570 H   0  0
    3.4960   -2.9910    0.2450 C   0  0
    4.4640   -3.1640    0.7240 H   0  0
    3.4570   -1.9380   -0.0320 H   0  0
    3.3830   -3.8940   -0.9890 C   0  0
    4.2710   -3.7600   -1.6150 H   0  0
    3.3830   -4.9400   -0.6630 H   0  0
    2.1220   -3.6430   -1.8260 C   0  0
    1.9900   -4.4810   -2.5180 H   0  0
    1.2340   -3.6190   -1.1880 H   0  0
    2.2070   -2.3600   -2.6430 C   0  0
    3.0620   -2.3910   -3.3260 H   0  0
    1.3000   -2.2350   -3.2410 H   0  0
    2.3110   -1.4800   -2.0060 H   0  0
    1.1310    2.7240   -2.1950 N   0  3
    0.8470    2.9330   -3.1430 H   0  0
    0.5850    2.0000   -1.6950 H   0  0
    2.0860    3.4160   -1.5870 C   0  0
    2.7700    4.3840   -2.1890 N   0  0
    3.5300    4.8470   -1.7030 H   0  0
    2.6020    4.6600   -3.1520 H   0  0
   -5.0380   -0.3130   -0.0060 C   0  0
   -5.2640    0.9620    0.5920 C   0  0
   -6.5880    1.4350    0.7270 C   0  0
   -6.8100    2.4040    1.1770 H   0  0
   -7.6480    0.6610    0.2710 C   0  0
   -8.6650    1.0310    0.3700 H   0  0
   -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
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 17 20  2  0
 19 20  1  0
 19 38  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 50  2  0
 42 52  1  0
 43 44  2  0
 43 57  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 59  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 60  2  0
 59 61  2  0
M  CHG  1  35   1
M  END
> <Name>
ligand_30

> <OBJECTID>
9223372049743020044

> <index>
31

> <pki-trypsin>
5.3979998

> <Group_ID_accl>
2

> <MY_2D_QSAR>
5.3131131205294

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.00411551772377

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
8.48866794705998e-002

$$$$
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
    5.3530   -2.5020   -1.5350 H   0  0
    4.5480   -0.6850   -0.6910 C   0  0
    4.6160   -0.1140    0.2430 H   0  0
    4.9800   -0.0620   -1.4810 H   0  0
    3.0850   -0.9420   -1.0060 C   0  0
    2.9770   -1.4060   -1.9930 H   0  0
    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
    7.1210   -0.4530   -0.1830 O   0  0
    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
   -2.0310    3.8280   -3.0970 H   0  0
   -1.7440    2.6090   -1.8840 H   0  0
   -0.9710    4.4720   -1.4730 C   0  0
   -0.7950    5.7250   -1.8700 N   0  0
   -0.2490    6.3710   -1.3100 H   0  0
   -1.1300    6.0560   -2.7660 H   0  0
   -5.7430   -1.9870   -0.3240 C   0  0
   -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
  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 45  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 49 50  1  0
 49 57  2  0
 49 59  1  0
 50 51  2  0
 50 64  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 66  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 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

> <Group_ID_accl>
5

> <MY_2D_QSAR>
7.00193518409771

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.0400734990921

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.442064615902292

$$$$
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
   -1.7120    3.5400   -3.1550 H   0  0
    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
    3.3950   -2.7090    0.4980 C   0  0
    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
    6.6620   -2.2450    0.2830 H   0  0
    6.9050   -2.9000   -1.3450 H   0  0
    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
   -5.5240   -0.4220    0.8640 C   0  0
   -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
  5 35  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 39  1  0
 27 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 46 54  2  0
 46 60  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 51 56  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 60 61  2  0
 60 62  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_15

> <OBJECTID>
9223372058332954636

> <index>
15

> <pki-trypsin>
6.2839999

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.28399989855948

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.15693048438569

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.44052325623534e-009

$$$$
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
    2.7830   -3.7410    1.0280 C   0  0
    2.5790   -3.9490    2.0840 H   0  0
    2.2600   -4.4810    0.4100 H   0  0
    4.2760   -3.7280    0.7390 C   0  0
    4.8330   -3.3840    1.6190 H   0  0
    4.6510   -4.7160    0.4520 H   0  0
    4.3650   -2.7160   -0.3800 C   0  0  3  0  0  0
    3.9900   -3.2070   -1.2900 H   0  0
    3.3890   -1.6300    0.0510 C   0  0  3  0  0  0
    3.8230   -1.0390    0.8670 H   0  0
    5.7380   -2.1340   -0.6800 C   0  0
    6.1380   -1.6150    0.1980 H   0  0
    6.4410   -2.9320   -0.9390 H   0  0
    5.6000   -1.1580   -1.8520 C   0  0
    6.5550   -0.6520   -2.0250 H   0  0
    5.3710   -1.7210   -2.7640 H   0  0
    4.4970   -0.1140   -1.6210 C   0  0
    4.8420    0.5980   -0.8620 H   0  0
    4.3420    0.4620   -2.5390 H   0  0
    3.1580   -0.7170   -1.1630 C   0  0
    2.6850   -1.2710   -1.9820 H   0  0
    2.5090    0.1190   -0.9170 H   0  0
   -0.5550    3.4330   -2.0630 N   0  3
   -0.8850    3.6750   -2.9870 H   0  0
   -0.9020    2.5420   -1.6700 H   0  0
    0.1970    4.2630   -1.3480 C   0  0
    0.6140    5.4350   -1.8180 N   0  0
    1.2430    6.0100   -1.2680 H   0  0
    0.3820    5.7620   -2.7500 H   0  0
   -5.7700   -1.3010   -0.3760 C   0  0
   -6.3070   -0.2080    0.3700 C   0  0
   -7.7070   -0.1330    0.5710 C   0  0
   -8.1670    0.6820    1.1350 H   0  0
   -8.5380   -1.1160    0.0410 C   0  0
   -9.6130   -1.0540    0.1940 H   0  0
   -8.0100   -2.1750   -0.6880 C   0  0
   -8.6730   -2.9320   -1.0980 H   0  0
   -6.6390   -2.2700   -0.8990 C   0  0
   -6.2580   -3.1060   -1.4790 H   0  0
   -4.3860   -1.3870   -0.5980 C   0  0
   -3.9720   -2.1980   -1.1930 H   0  0
   -3.5290   -0.4170   -0.0710 C   0  0
   -4.0400    0.6660    0.6550 C   0  0
   -3.3770    1.4380    1.0350 H   0  0
   -5.4210    0.7660    0.8730 C   0  0
   -5.8080    1.6180    1.4280 H   0  0
   -1.7600   -0.4450   -0.5320 S   0  0
   -1.4880   -1.6560   -1.2800 O   0  0
   -1.4520    0.8640   -1.0980 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 29  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 46  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 31  1  0
 29 30  1  0
 29 40  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 50 58  2  0
 50 60  1  0
 51 52  2  0
 51 65  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 60 61  1  0
 60 62  2  0
 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_43

> <OBJECTID>
9223372062627921932

> <index>
43

> <pki-trypsin>
5.921

> <Group_ID_accl>
3

> <MY_2D_QSAR>
5.92100000042318

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24444753501169

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-4.23184154385581e-010

$$$$
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
    0.8100    4.2230    2.1720 C   0  0
    0.8680    4.8480    3.0590 H   0  0
    0.2700    3.9670   -0.1790 C   0  0
    0.3620    4.7690    0.9720 C   0  0
    0.0650    5.8200    0.9640 H   0  0
    3.4540   -3.3140    0.0930 C   0  0
    2.9700   -3.9050    0.8760 H   0  0
    3.3610   -3.8720   -0.8460 H   0  0
    4.9240   -3.0980    0.4460 C   0  0
    4.9970   -2.6550    1.4460 H   0  0
    5.4330   -4.0660    0.4950 H   0  0
    5.6250   -2.1800   -0.5720 C   0  0
    5.6920   -2.6860   -1.5420 H   0  0
    4.8310   -0.8720   -0.7480 C   0  0
    4.8770   -0.2820    0.1750 H   0  0
    5.2740   -0.2600   -1.5410 H   0  0
    3.3770   -1.1520   -1.0910 C   0  0
    3.2980   -1.6520   -2.0640 H   0  0
    2.8490   -0.2030   -1.1730 H   0  0
    7.0570   -1.9190   -0.1050 C   0  0
    7.8520   -2.7720    0.2540 O   0  0
    7.4390   -0.6400   -0.2710 O   0  0
    8.3830   -0.6050   -0.0130 H   0  0
   -1.1330    3.5860   -2.0740 N   0  3
   -1.6150    3.8390   -2.9240 H   0  0
   -1.3070    2.6350   -1.7080 H   0  0
   -0.3790    4.4530   -1.4160 C   0  0
   -0.1730    5.6940   -1.8440 N   0  0
    0.4580    6.3050   -1.3380 H   0  0
   -0.5780    6.0500   -2.7020 H   0  0
   -5.4400   -1.8990   -0.2510 C   0  0
   -6.0470   -0.9250    0.5960 C   0  0
   -7.4270   -1.0270    0.8780 C   0  0
   -7.9370   -0.3060    1.5180 H   0  0
   -8.1740   -2.0620    0.3260 C   0  0
   -9.2370   -2.1340    0.5430 H   0  0
   -7.5790   -3.0090   -0.4980 C   0  0
   -8.1750   -3.8120   -0.9200 H   0  0
   -6.2230   -2.9330   -0.7850 C   0  0
   -5.7860   -3.6830   -1.4410 H   0  0
   -4.0760   -1.7990   -0.5620 C   0  0
   -3.6140   -2.5160   -1.2350 H   0  0
   -3.3120   -0.7500   -0.0440 C   0  0
   -3.8970    0.2180    0.7840 C   0  0
   -3.3150    1.0560    1.1530 H   0  0
   -5.2560    0.1190    1.1090 C   0  0
   -5.7050    0.8750    1.7490 H   0  0
   -1.6240   -0.4950   -0.6920 S   0  0
   -1.2850   -1.5990   -1.5660 O   0  0
   -1.5580    0.8780   -1.1770 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
 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 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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  1  39   1
M  END
> <Name>
ligand_50

> <OBJECTID>
9223372066922889228

> <index>
50

> <pki-trypsin>
6.237

> <Group_ID_accl>
2

> <MY_2D_QSAR>
6.62281402995934

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
4.84816047963073

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.385814029959338

$$$$
ligand_6
  SciTegic09162216423D

 71 74  0  0  1  0            999 V2000
   -1.2070   -0.0250    1.2400 N   0  0
   -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
    2.6170   -0.8600    1.3840 N   0  0
    0.7090   -1.6990    2.3870 O   0  0
    0.6270    1.6400    1.9030 C   0  0
    1.7090    1.7990    1.9440 H   0  0
    0.3020    1.4980    2.9410 H   0  0
   -0.0040    2.9270    1.3650 C   0  0
   -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
    4.8740   -1.8850    1.9290 C   0  0
    5.1600   -1.1240    2.6630 H   0  0
    5.3530   -2.8250    2.2250 H   0  0
    5.3810   -1.4600    0.6230 N   0  0
    4.8390   -0.1390    0.2600 C   0  0
    5.1780    0.5720    1.0210 H   0  0
    5.2290    0.2030   -0.7010 H   0  0
    3.2590   -0.1720    0.2200 C   0  0
    2.9280   -0.7130   -0.6730 H   0  0
    2.8640    0.8430    0.1400 H   0  0
    5.4910   -2.4720   -0.3370 C   0  0
    5.3330   -3.6540   -0.0670 O   0  0
    5.6690   -2.0420   -1.6390 N   0  0
    6.9270   -1.3840   -1.9980 C   0  0
    7.3440   -0.8510   -1.1380 H   0  0
    7.6450   -2.1470   -2.3150 H   0  0
    6.7420   -0.6820   -2.8170 H   0  0
    5.0390   -2.8440   -2.6790 C   0  0
    4.0620   -3.1970   -2.3340 H   0  0
    4.9100   -2.2280   -3.5750 H   0  0
    5.6760   -3.7050   -2.9040 H   0  0
   -1.7620    3.3220   -2.4220 N   0  3
   -2.1040    3.2960   -3.3720 H   0  0
   -1.8530    2.4500   -1.8730 H   0  0
   -1.3080    4.4430   -1.8750 C   0  0
   -1.2350    5.5970   -2.5360 N   0  0
   -0.8370    6.4140   -2.0850 H   0  0
   -1.5200    5.6950   -3.5060 H   0  0
   -5.3490   -2.5830   -0.1600 C   0  0
   -6.3140   -1.6390    0.2980 C   0  0
   -7.6690   -2.0200    0.3560 C   0  0
   -8.4430   -1.3350    0.7020 H   0  0
   -8.0480   -3.2980   -0.0410 C   0  0
   -9.0950   -3.5860    0.0020 H   0  0
   -7.1080   -4.2140   -0.4960 C   0  0
   -7.4230   -5.2060   -0.8040 H   0  0
   -5.7660   -3.8630   -0.5570 C   0  0
   -5.0520   -4.5950   -0.9250 H   0  0
   -4.0020   -2.2120   -0.2390 C   0  0
   -3.2620   -2.9060   -0.6250 H   0  0
   -3.6070   -0.9260    0.1310 C   0  0
   -4.5440    0.0190    0.5620 C   0  0
   -4.2460    1.0370    0.7930 H   0  0
   -5.8900   -0.3450    0.6550 C   0  0
   -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
  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 48  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 52 53  1  0
 52 60  2  0
 52 62  1  0
 53 54  2  0
 53 67  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 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_6

> <OBJECTID>
9223372071217856524

> <index>
6

> <pki-trypsin>
6.77

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.67699221211726

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.62893473084227

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
9.30077878827369e-002

$$$$
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
    0.8400   -0.7930    0.7020 C   0  0  3  0  0  0
    1.0910   -0.5680   -0.3330 H   0  0
    1.2430   -2.2550    1.0000 C   0  0
    2.3760   -2.7240    0.3180 N   0  0
    0.7160   -2.8850    1.9060 O   0  0
    1.6200    0.1530    1.6600 C   0  0
    2.6700   -0.1470    1.7070 H   0  0
    1.2250    0.0190    2.6750 H   0  0
    1.5950    1.6480    1.3310 C   0  0
    1.8570    2.5650    2.3560 C   0  0
    2.0460    2.2170    3.3680 H   0  0
    1.4070    2.1530    0.0300 C   0  0
    1.2840    1.4690   -0.8010 H   0  0
    1.8950    3.9320    2.1010 C   0  0
    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
    3.2010   -4.1110    1.6470 H   0  0
    2.0750   -4.7690    0.4260 H   0  0
    4.0230   -4.2570   -0.3740 C   0  0
    4.9620   -3.9110    0.0720 H   0  0
    4.1450   -5.3090   -0.6480 H   0  0
    3.6660   -3.3820   -1.5630 C   0  0
    4.5530   -3.0850   -2.1330 H   0  0
    3.0030   -3.9400   -2.2340 H   0  0
    2.9050   -2.2050   -0.9580 C   0  0  3  0  0  0
    2.0710   -1.9110   -1.6040 H   0  0
    3.8560   -0.9960   -0.8110 C   0  0
    4.1060   -0.2300   -1.7340 O   0  0
    4.6070   -1.0980    0.3320 O   0  0
    5.8320   -0.3550    0.2950 C   0  0
    6.4440   -0.6790   -0.5540 H   0  0
    5.6180    0.7180    0.2310 H   0  0
    6.3790   -0.5520    1.2200 H   0  0
   -0.1010    3.3720   -2.1350 N   0  3
   -0.5510    3.7370   -2.9690 H   0  0
   -0.4930    2.5110   -1.7130 H   0  0
    0.8910    4.0290   -1.5480 C   0  0
    1.4570    5.0950   -2.0960 N   0  0
    2.1890    5.6080   -1.6160 H   0  0
    1.1810    5.4470   -3.0050 H   0  0
   -5.5870   -0.9520   -0.3350 C   0  0
   -5.9880    0.1470    0.4820 C   0  0
   -7.3670    0.3620    0.7250 C   0  0
   -7.7240    1.1940    1.3350 H   0  0
   -8.3100   -0.5030    0.1780 C   0  0
   -9.3670   -0.3370    0.3680 H   0  0
   -7.9170   -1.5790   -0.6090 C   0  0
   -8.6660   -2.2440   -1.0280 H   0  0
   -6.5680   -1.8030   -0.8690 C   0  0
   -6.2930   -2.6470   -1.4970 H   0  0
   -4.2240   -1.1610   -0.6110 C   0  0
   -3.9160   -1.9740   -1.2630 H   0  0
   -3.2590   -0.3030   -0.0680 C   0  0
   -3.6400    0.7760    0.7360 C   0  0
   -2.8870    1.4580    1.1270 H   0  0
   -4.9960    0.9940    1.0130 C   0  0
   -5.2800    1.8420    1.6320 H   0  0
   -1.5080   -0.4450   -0.5870 S   0  0
   -1.3370   -1.6580   -1.3600 O   0  0
   -1.1330    0.8510   -1.1400 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 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
 16 19  2  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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  1  39   1
M  END
> <Name>
ligand_52

> <OBJECTID>
9223372075512823820

> <index>
52

> <pki-trypsin>
5.092

> <Group_ID_accl>
1

> <MY_2D_QSAR>
5.36159732513139

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.80310658035336

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.26959732513139

$$$$
ligand_61
  SciTegic09162216423D

 79 83  0  0  1  0            999 V2000
   -1.7790   -0.7260    0.6190 N   0  0
   -1.9670   -0.0380    1.3530 H   0  0
   -0.2960   -0.7970    0.2710 C   0  0  3  0  0  0
   -0.1830   -0.5550   -0.7850 H   0  0
    0.1700   -2.2540    0.5110 C   0  0
    1.4090   -2.6080   -0.0470 N   0  0
   -0.4330   -2.9890    1.2870 O   0  0
    0.5440    0.1750    1.1450 C   0  0
    1.6110    0.0090    0.9590 H   0  0
    0.3790   -0.0820    2.1990 H   0  0
    0.2860    1.6730    0.9650 C   0  0
    0.4260    2.5210    2.0680 C   0  0
    0.6760    2.1100    3.0420 H   0  0
   -0.0090    2.2580   -0.2780 C   0  0
   -0.0740    1.6270   -1.1580 H   0  0
    0.2560    3.8980    1.9430 C   0  0
    0.3880    4.5340    2.8130 H   0  0
   -0.2880    3.6400   -0.4100 C   0  0
   -0.1040    4.4580    0.7190 C   0  0
   -0.2590    5.5370    0.6730 H   0  0
    2.0070   -3.8750    0.3650 C   0  0
    1.5600   -4.2250    1.3000 H   0  0
    1.7800   -4.6180   -0.4090 H   0  0
    3.5150   -3.7340    0.5500 C   0  0
    3.7050   -3.1250    1.4340 H   0  0
    3.9580   -4.7170    0.7490 H   0  0
    4.1480   -3.1130   -0.7030 C   0  0
    3.9770   -3.8230   -1.5220 H   0  0
    3.4550   -1.8130   -1.1180 C   0  0
    3.5840   -1.0520   -0.3540 H   0  0
    3.8840   -1.4250   -2.0490 H   0  0
    1.9660   -2.0280   -1.2760 C   0  0
    1.7550   -2.7210   -2.0990 H   0  0
    1.4990   -1.0780   -1.5280 H   0  0
    5.6730   -2.9880   -0.6160 C   0  0
    6.3680   -3.7760   -1.2330 O   0  0
    6.2880   -1.9690    0.1010 N   0  0
    7.2960   -1.9850    0.0010 H   0  0
    5.7760   -1.0890    1.1470 C   0  0
    4.9160   -1.5570    1.6210 H   0  0
    6.5700   -1.0110    1.8980 H   0  0
    5.4130    0.3110    0.6900 C   0  0
    5.7090    0.7880   -0.6010 C   0  0
    6.3010    0.2010   -1.2940 H   0  0
    5.1850    2.0060   -1.0280 C   0  0
    5.3620    2.3450   -2.0440 H   0  0
    4.4300    2.7980   -0.1660 C   0  0
    4.0480    3.7580   -0.5010 H   0  0
    4.1860    2.3700    1.1320 C   0  0
    3.5730    2.9830    1.7920 H   0  0
    4.6620    1.1300    1.5560 C   0  0
    4.3870    0.7710    2.5450 H   0  0
   -1.7210    3.3660   -2.3060 N   0  3
   -2.1890    3.6550   -3.1560 H   0  0
   -2.0030    2.4530   -1.9110 H   0  0
   -0.8730    4.1610   -1.6660 C   0  0
   -0.5220    5.3570   -2.1280 N   0  0
    0.1680    5.9100   -1.6330 H   0  0
   -0.8480    5.7140   -3.0170 H   0  0
   -6.7290   -1.4220   -0.2390 C   0  0
   -7.1860   -0.3510    0.5860 C   0  0
   -8.5560   -0.2720    0.9140 C   0  0
   -8.9530    0.5270    1.5430 H   0  0
   -9.4390   -1.2310    0.4320 C   0  0
  -10.4930   -1.1670    0.6870 H   0  0
   -8.9940   -2.2710   -0.3750 C   0  0
   -9.7000   -3.0080   -0.7460 H   0  0
   -7.6500   -2.3690   -0.7130 C   0  0
   -7.3310   -3.1900   -1.3510 H   0  0
   -5.3710   -1.5020   -0.5830 C   0  0
   -5.0200   -2.2890   -1.2450 H   0  0
   -4.4670   -0.5470   -0.1080 C   0  0
   -4.9050    0.5140    0.6950 C   0  0
   -4.2110    1.2740    1.0370 H   0  0
   -6.2590    0.6060    1.0390 C   0  0
   -6.5940    1.4390    1.6550 H   0  0
   -2.7620   -0.5470   -0.7600 S   0  0
   -2.5740   -1.7250   -1.5810 O   0  0
   -2.5080    0.7820   -1.3040 O   0  0
  1  2  1  0
  1  3  1  0
  1 77  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
 18 56  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 51  2  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 60 61  1  0
 60 68  2  0
 60 70  1  0
 61 62  2  0
 61 75  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 72 77  1  0
 73 74  1  0
 73 75  2  0
 75 76  1  0
 77 78  2  0
 77 79  2  0
M  CHG  1  53   1
M  END
> <Name>
ligand_61

> <OBJECTID>
9223372079807791116

> <index>
61

> <pki-trypsin>
6.5689998

> <Group_ID_accl>
4

> <MY_2D_QSAR>
7.06301285727035

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.82046023143576

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.494013057270347

$$$$
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
    2.1880    0.1260   -0.5050 H   0  0
    2.1220   -1.5960    0.8360 C   0  0
    1.4520   -2.1250    1.7140 O   0  0
    2.7520    0.7370    1.5220 C   0  0
    3.7740    0.3400    1.5380 H   0  0
    2.3490    0.6030    2.5340 H   0  0
    2.8530    2.2360    1.2540 C   0  0
    3.6200    3.0220    2.1200 C   0  0
    4.1190    2.5760    2.9760 H   0  0
    2.2240    2.8670    0.1670 C   0  0
    1.6120    2.2750   -0.4880 H   0  0
    3.7660    4.3820    1.8920 C   0  0
    4.3850    4.9740    2.5650 H   0  0
    2.3280    4.2490   -0.0770 C   0  0
    3.1410    4.9860    0.8060 C   0  0
    3.3190    6.0440    0.6510 H   0  0
    1.4200    6.1950   -1.2040 N   0  3
    1.5750    6.7040   -0.3450 H   0  0
    1.0220    6.7050   -1.9850 H   0  0
    1.6290    4.8950   -1.2250 C   0  0
    1.2310    4.1700   -2.2580 N   0  0
    1.2630    3.1530   -2.2460 H   0  0
    0.8060    4.6060   -3.0720 H   0  0
    5.1920   -3.9290   -1.2250 C   0  0
    5.9600   -4.2980   -0.5360 H   0  0
    5.4360   -4.3600   -2.2020 H   0  0
    5.2320   -2.3890   -1.3220 C   0  0  3  0  0  0
    5.4870   -2.1340   -2.3560 H   0  0
    3.9030   -1.6810   -0.9820 C   0  0
    4.0960   -0.6240   -0.7810 H   0  0
    3.2330   -1.7300   -1.8470 H   0  0
    3.1570   -2.2640    0.1540 N   0  0
    3.3290   -3.6940    0.4270 C   0  0
    4.0350   -3.7850    1.2590 H   0  0
    2.3760   -4.1230    0.7560 H   0  0
    3.8330   -4.4540   -0.7880 C   0  0
    3.1170   -4.3540   -1.6120 H   0  0
    3.9100   -5.5210   -0.5550 H   0  0
    6.3660   -1.8080   -0.4910 C   0  0
    7.1140   -0.9240   -0.8710 O   0  0
    6.2740   -2.1180    0.8180 O   0  0
    6.8220   -1.4640    1.2950 H   0  0
   -2.2450   -0.0500   -0.0970 C   0  0
   -3.1200    1.1000   -0.0750 C   0  0
   -4.5040    0.8630   -0.0500 C   0  0
   -5.1870    1.7090   -0.0760 H   0  0
   -5.0500   -0.4150    0.0190 C   0  0
   -4.1900   -1.5040    0.1510 C   0  0
   -4.6270   -2.4920    0.2690 H   0  0
   -2.7920   -1.3610    0.1220 C   0  0
   -1.9360   -2.6140    0.3760 C   0  0
   -0.8880   -2.3400    0.4590 H   0  0
   -2.7310    2.5880    0.0350 C   0  0
   -3.5530    3.0650    0.5820 H   0  0
   -6.5650   -0.5910    0.0060 C   0  0
   -7.0310    0.3890   -0.1540 H   0  0
   -7.0130   -1.5000   -1.1440 C   0  0
   -6.6480   -1.1240   -2.1040 H   0  0
   -6.6450   -2.5240   -1.0220 H   0  0
   -8.1060   -1.5440   -1.1940 H   0  0
   -0.4890    0.0770   -0.7210 S   0  0
   -0.1470   -1.1650   -1.3800 O   0  0
   -0.3320    1.3140   -1.4580 O   0  0
   -2.2860   -3.2700    1.7200 C   0  0
   -3.2980   -3.6840    1.7280 H   0  0
   -1.5930   -4.0900    1.9360 H   0  0
   -2.2110   -2.5450    2.5380 H   0  0
   -2.0830   -3.6330   -0.7630 C   0  0
   -1.8660   -3.1780   -1.7340 H   0  0
   -1.3920   -4.4690   -0.6200 H   0  0
   -3.0970   -4.0440   -0.8100 H   0  0
   -2.6910    3.3000   -1.3240 C   0  0
   -3.6650    3.2360   -1.8200 H   0  0
   -2.4530    4.3600   -1.1970 H   0  0
   -1.9580    2.8730   -2.0070 H   0  0
   -1.5120    2.9020    0.9060 C   0  0
   -0.5760    2.7810    0.3720 H   0  0
   -1.5460    3.9460    1.2330 H   0  0
   -1.4890    2.2750    1.8030 H   0  0
   -7.0700   -1.1290    1.3500 C   0  0
   -6.6880   -2.1350    1.5540 H   0  0
   -6.7580   -0.4790    2.1730 H   0  0
   -8.1630   -1.1800    1.3570 H   0  0
  1  2  1  0
  1  3  1  0
  1 64  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 39  1  0
 30 31  1  0
 30 32  1  0
 30 42  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 46 47  1  0
 46 53  2  0
 46 64  1  0
 47 48  2  0
 47 56  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 58  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 67  1  0
 54 71  1  0
 56 57  1  0
 56 75  1  0
 56 79  1  0
 58 59  1  0
 58 60  1  0
 58 83  1  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 64 65  2  0
 64 66  2  0
 67 68  1  0
 67 69  1  0
 67 70  1  0
 71 72  1  0
 71 73  1  0
 71 74  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 79 80  1  0
 79 81  1  0
 79 82  1  0
 83 84  1  0
 83 85  1  0
 83 86  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_65

> <OBJECTID>
9223372084102758412

> <index>
65

> <pki-trypsin>
5.6199999

> <Group_ID_accl>
5

> <MY_2D_QSAR>
5.5133856669293

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.56248273307191

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.106614233070705

$$$$
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
    2.5900   -3.7710    1.6110 H   0  0
    3.8920   -4.1380   -0.0360 C   0  0
    4.7480   -3.7880    0.5480 H   0  0
    3.8820   -5.2300    0.0490 H   0  0
    4.0710   -3.7450   -1.4890 C   0  0
    4.9810   -4.2080   -1.8860 H   0  0
    3.2410   -4.1060   -2.1040 H   0  0
    4.1860   -2.2410   -1.5960 C   0  0
    5.1750   -1.9500   -1.2320 H   0  0
    4.1840   -1.9590   -2.6540 H   0  0
    3.0700   -1.4520   -0.8610 C   0  0  3  0  0  0
    2.2260   -1.3490   -1.5530 H   0  0
    3.6590   -0.0240   -0.6360 C   0  0
    3.4180    0.8690   -1.4360 O   0  0
    4.6070    0.1850    0.3600 O   0  0
    4.9710   -0.8010    1.3350 C   0  0
    5.7330   -0.3550    1.9800 H   0  0
    5.4120   -1.6780    0.8630 H   0  0
    4.1190   -1.0620    1.9650 H   0  0
    1.3780   -4.2680   -0.0860 C   0  0
    0.4580   -4.0260    0.4520 H   0  0
    1.2250   -3.9730   -1.1290 H   0  0
    1.4980   -5.3550   -0.0500 H   0  0
   -0.6470    3.8410   -2.2150 N   0  3
   -1.1410    4.1220   -3.0570 H   0  0
   -0.9390    2.9580   -1.7570 H   0  0
    0.2510    4.6410   -1.6510 C   0  0
    0.6940    5.7420   -2.2420 N   0  0
    1.3670    6.3490   -1.7860 H   0  0
    0.3860    6.0230   -3.1660 H   0  0
   -5.5750   -1.0590   -0.2550 C   0  0
   -6.1140    0.0210    0.5050 C   0  0
   -7.5110    0.0840    0.7200 C   0  0
   -7.9700    0.8920    1.2910 H   0  0
   -8.3410   -0.8980    0.1880 C   0  0
   -9.4130   -0.8430    0.3520 H   0  0
   -7.8140   -1.9510   -0.5490 C   0  0
   -8.4740   -2.7100   -0.9590 H   0  0
   -6.4430   -2.0340   -0.7710 C   0  0
   -6.0600   -2.8640   -1.3590 H   0  0
   -4.1930   -1.1180   -0.5060 C   0  0
   -3.7880   -1.9100   -1.1270 H   0  0
   -3.3400   -0.1260   -0.0040 C   0  0
   -3.8620    0.9450    0.7370 C   0  0
   -3.2140    1.7460    1.0810 H   0  0
   -5.2390    1.0060    0.9990 C   0  0
   -5.6340    1.8430    1.5700 H   0  0
   -1.5850   -0.0660   -0.5530 S   0  0
   -1.2560   -1.2700   -1.2910 O   0  0
   -1.3860    1.2530   -1.1440 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
  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
 18 48  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 41  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 52 53  1  0
 52 60  2  0
 52 62  1  0
 53 54  2  0
 53 67  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 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_47

> <OBJECTID>
9223372088397725708

> <index>
47

> <pki-trypsin>
5.678

> <Group_ID_accl>
4

> <MY_2D_QSAR>
5.6780000004248

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24315733894006

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-4.24804191823114e-010

$$$$
ligand_46
  SciTegic09162216423D

 56 58  0  0  1  0            999 V2000
   -0.5320   -0.6070    0.4050 N   0  3
   -0.8900   -1.2280    1.1490 H   0  0
    0.9570   -0.7690    0.2830 C   0  0  3  0  0  0
    1.2850   -0.4750   -0.7210 H   0  0
    1.2750   -2.2570    0.5310 C   0  0
    0.5400   -2.9320    1.2380 O   0  0
    1.6430    0.0940    1.3720 C   0  0
    2.6770   -0.2460    1.5000 H   0  0
    1.1440   -0.0730    2.3350 H   0  0
    1.6850    1.5990    1.1220 C   0  0
    2.4690    2.3930    1.9670 C   0  0
    3.0180    1.9430    2.7900 H   0  0
    0.9780    2.2340    0.0840 C   0  0
    0.3260    1.6490   -0.5440 H   0  0
    2.5650    3.7610    1.7570 C   0  0
    3.1900    4.3600    2.4150 H   0  0
    1.0840    3.6140   -0.1650 C   0  0
    1.9010    4.3620    0.6950 C   0  0
    2.0470    5.4250    0.5330 H   0  0
   -0.0200    5.4810   -1.2440 N   0  3
   -0.0080    5.9600   -0.3510 H   0  0
   -0.4310    5.9700   -2.0300 H   0  0
    0.4160    4.2380   -1.3290 C   0  0
    0.3030    3.5440   -2.4460 N   0  0
    0.5710    2.5620   -2.4780 H   0  0
   -0.1070    3.9460   -3.2820 H   0  0
    4.6240   -2.8900   -0.9510 C   0  0
    5.3490   -2.6000   -0.1830 H   0  0
    5.1130   -2.8180   -1.9280 H   0  0
    3.3940   -2.0090   -0.8550 C   0  0
    3.6290   -1.0120   -0.4740 H   0  0
    2.8940   -1.9180   -1.8260 H   0  0
    2.5030   -2.7170    0.0440 N   0  0
    2.9570   -4.0620    0.3080 C   0  0
    3.2970   -4.1030    1.3490 H   0  0
    2.1420   -4.7800    0.1670 H   0  0
    4.1040   -4.2860   -0.6590 C   0  0
    3.7260   -4.7380   -1.5830 H   0  0
    4.8740   -4.9450   -0.2460 H   0  0
   -3.0900   -0.7230   -0.4440 C   0  0
   -3.5070    0.4180    0.2500 C   0  0
   -2.8200    1.2430    0.4190 H   0  0
   -4.8010    0.4590    0.7620 C   0  0
   -5.1350    1.3230    1.3290 H   0  0
   -5.6750   -0.6180    0.5550 C   0  0
   -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
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 33  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 37  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 40 48  2  0
 40 54  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 50  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 54 55  2  0
 54 56  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_46

> <OBJECTID>
9223372092692693004

> <index>
46

> <pki-trypsin>
5.658

> <Group_ID_accl>
2

> <MY_2D_QSAR>
5.81143660347953

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.1045311871647

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.153436603479526

$$$$
ligand_12
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.1830   -0.2800    1.0650 N   0  0
   -0.5610    0.4200    1.7080 H   0  0
    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
    1.8720    1.0360    1.7420 C   0  0
    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
    0.5790    5.0640    0.6920 C   0  0
    0.2480    6.0820    0.4810 H   0  0
    3.7040   -3.1930    1.3010 C   0  0
    2.8960   -3.8160    1.6980 H   0  0
    4.3590   -2.9490    2.1430 H   0  0
    4.4890   -4.0040    0.2650 C   0  0
    5.4700   -3.5500    0.0870 H   0  0
    4.6870   -4.9910    0.6940 H   0  0
    3.4130   -1.6940   -1.6410 C   0  0
    2.3200   -1.7550   -1.6900 H   0  0
    3.7210   -0.9500   -2.3820 H   0  0
    3.8530   -1.2170   -0.2550 C   0  0
    3.6590   -0.1480   -0.1680 H   0  0
    4.9320   -1.3390   -0.1090 H   0  0
   -0.3180    3.4060   -2.3660 N   0  3
   -0.6180    3.5120   -3.3260 H   0  0
   -0.5310    2.5060   -1.9000 H   0  0
    0.2860    4.3920   -1.7180 C   0  0
    0.5480    5.5670   -2.2850 N   0  0
    1.0740    6.2720   -1.7800 H   0  0
    0.2990    5.7770   -3.2450 H   0  0
   -5.0220   -1.3960   -0.1370 C   0  0
   -5.5730   -0.2760    0.5590 C   0  0
   -6.9740   -0.2060    0.7580 C   0  0
   -7.4450    0.6280    1.2820 H   0  0
   -7.7930   -1.2220    0.2790 C   0  0
   -8.8670   -1.1640    0.4350 H   0  0
   -7.2580   -2.3110   -0.3970 C   0  0
   -7.9140   -3.0940   -0.7650 H   0  0
   -5.8850   -2.4000   -0.6070 C   0  0
   -5.4960   -3.2600   -1.1470 H   0  0
   -3.6320   -1.4690   -0.3590 C   0  0
   -3.2060   -2.3050   -0.9100 H   0  0
   -2.7950   -0.4450    0.1030 C   0  0
   -3.3250    0.6480    0.7980 C   0  0
   -2.6740    1.4380    1.1550 H   0  0
   -4.7040    0.7300    1.0220 C   0  0
   -5.1020    1.5880    1.5600 H   0  0
   -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
    5.0910   -2.9350   -2.1870 H   0  0
    3.5990   -3.3230   -3.0220 H   0  0
    3.7350   -4.1820   -1.0570 C   0  0
    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
  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
 16 19  2  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 63  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 60  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 40 48  2  0
 40 50  1  0
 41 42  2  0
 41 55  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 57 58  2  0
 57 59  2  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 63 64  1  0
 63 65  1  0
M  CHG  1  33   1
M  END
> <Name>
ligand_12

> <OBJECTID>
9223372096987660300

> <index>
12

> <pki-trypsin>
6.2600002

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.33673508639014

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.67668429035645

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-7.673488639014e-002

$$$$
ligand_58
  SciTegic09162216423D

 81 85  0  0  1  0            999 V2000
   -2.6040   -0.4330    0.9240 N   0  0
   -3.0540    0.2230    1.5690 H   0  0
   -1.1040   -0.2110    0.8170 C   0  0  3  0  0  0
   -0.8590   -0.0040   -0.2270 H   0  0
   -0.3930   -1.5220    1.2340 C   0  0
    0.9660   -1.6420    0.8730 N   0  0
   -0.9550   -2.3410    1.9560 O   0  0
   -0.6480    0.9470    1.7510 C   0  0
    0.4440    0.9990    1.7900 H   0  0
   -0.9710    0.7050    2.7700 H   0  0
   -1.1530    2.3520    1.4100 C   0  0
   -1.3150    3.2810    2.4430 C   0  0
   -1.1170    2.9940    3.4720 H   0  0
   -1.3790    2.7910    0.0930 C   0  0
   -1.1920    2.1090   -0.7300 H   0  0
   -1.7140    4.5870    2.1730 C   0  0
   -1.8260    5.2920    2.9920 H   0  0
   -1.8690    4.0880   -0.2000 C   0  0
   -1.9970    4.9920    0.8700 C   0  0
   -2.3430    6.0150    0.7120 H   0  0
    1.6730   -2.8720    1.2160 C   0  0
    1.1070   -3.4450    1.9570 H   0  0
    1.7220   -3.4840    0.3110 H   0  0
    3.0720   -2.5770    1.7660 C   0  0
    2.9640   -2.1430    2.7660 H   0  0
    3.6210   -3.5170    1.8890 H   0  0
    3.8780   -1.5910    0.8930 C   0  0
    4.7510   -1.2910    1.4770 H   0  0
    3.0310   -0.3550    0.5480 C   0  0
    2.8660    0.2260    1.4610 H   0  0
    3.5530    0.3020   -0.1540 H   0  0
    1.6850   -0.7490   -0.0440 C   0  0
    1.8100   -1.2790   -0.9950 H   0  0
    1.1210    0.1570   -0.2570 H   0  0
    4.3870   -2.2660   -0.3910 C   0  0
    3.9130   -3.3080   -0.8140 O   0  0
    5.1140   -1.4330   -1.2160 O   0  0
    6.2480   -0.7260   -0.6660 C   0  0
    5.9320   -0.1000    0.1740 H   0  0
    7.3280   -1.7250   -0.2190 C   0  0
    6.9560   -2.3390    0.6060 H   0  0
    7.5500   -2.4210   -1.0370 H   0  0
    8.6050   -1.0100    0.2160 C   0  0
    8.4060   -0.4240    1.1200 H   0  0
    9.3690   -1.7490    0.4740 H   0  0
    9.1290   -0.0900   -0.8840 C   0  0
   10.0100    0.4530   -0.5210 H   0  0
    9.4520   -0.6880   -1.7420 H   0  0
    8.0600    0.9050   -1.3290 C   0  0
    7.8280    1.5890   -0.5060 H   0  0
    8.4440    1.5130   -2.1540 H   0  0
    6.7870    0.1860   -1.7690 C   0  0
    6.9850   -0.3990   -2.6740 H   0  0
    6.0220    0.9210   -2.0450 H   0  0
   -2.9190    3.4470   -2.2500 N   0  3
   -3.2570    3.5910   -3.1910 H   0  0
   -3.0940    2.5200   -1.8280 H   0  0
   -2.3360    4.4220   -1.5640 C   0  0
   -2.1320    5.6350   -2.0700 N   0  0
   -1.6250    6.3290   -1.5340 H   0  0
   -2.4070    5.8900   -3.0130 H   0  0
   -7.0950   -2.2080   -0.6140 C   0  0
   -7.9030   -1.2220    0.0220 C   0  0
   -9.2990   -1.4190    0.0910 C   0  0
   -9.9600   -0.6900    0.5640 H   0  0
   -9.8680   -2.5560   -0.4700 C   0  0
  -10.9450   -2.6970   -0.4200 H   0  0
   -9.0790   -3.5160   -1.0900 C   0  0
   -9.5420   -4.3980   -1.5230 H   0  0
   -7.7020   -3.3490   -1.1590 C   0  0
   -7.1080   -4.1120   -1.6590 H   0  0
   -5.7110   -2.0110   -0.7140 C   0  0
   -5.0880   -2.7380   -1.2270 H   0  0
   -5.1250   -0.8550   -0.1950 C   0  0
   -5.9100    0.1290    0.4200 C   0  0
   -5.4630    1.0470    0.7890 H   0  0
   -7.2910   -0.0670    0.5410 C   0  0
   -7.8950    0.7010    1.0200 H   0  0
   -3.3770   -0.5180   -0.5930 S   0  0
   -2.8380   -1.6610   -1.2990 O   0  0
   -3.3220    0.8140   -1.1840 O   0  0
  1  2  1  0
  1  3  1  0
  1 79  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
 18 58  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 52  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 55 56  1  0
 55 57  1  0
 55 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 62 63  1  0
 62 70  2  0
 62 72  1  0
 63 64  2  0
 63 77  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 74 79  1  0
 75 76  1  0
 75 77  2  0
 77 78  1  0
 79 80  2  0
 79 81  2  0
M  CHG  1  55   1
M  END
> <Name>
ligand_58

> <OBJECTID>
9223372101282627596

> <index>
58

> <pki-trypsin>
7

> <Group_ID_accl>
1

> <MY_2D_QSAR>
7.15444208996261

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.7205470683503

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.15444208996261

$$$$
ligand_5
  SciTegic09162216423D

 84 87  0  0  1  0            999 V2000
    0.3140   -0.0060    0.5390 N   0  0
   -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
    3.9430   -1.4660    0.1950 N   0  0
    2.0360   -2.1390    1.2630 O   0  0
    2.4470    1.1920    1.2970 C   0  0
    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
    1.2810    5.4630    2.8040 H   0  0
    1.3370    4.4750   -0.4660 C   0  0
    1.1820    5.3080    0.6580 C   0  0
    0.8560    6.3450    0.5560 H   0  0
    4.4630   -2.8350    0.3280 C   0  0
    3.9010   -3.3960    1.0800 H   0  0
    4.3070   -3.3340   -0.6360 H   0  0
    5.9380   -2.8530    0.7060 C   0  0
    6.0850   -2.3860    1.6850 H   0  0
    6.2800   -3.8910    0.7610 H   0  0
    6.7260   -2.1050   -0.3260 N   0  0
    6.2730   -0.6720   -0.4400 C   0  0
    6.5010   -0.1490    0.4940 H   0  0
    6.8020   -0.1690   -1.2580 H   0  0
    4.7340   -0.6010   -0.7100 C   0  0
    4.5220   -0.9440   -1.7290 H   0  0
    4.3870    0.4320   -0.6410 H   0  0
    8.3920   -2.4060   -0.4030 S   0  0
    8.5920   -3.8390   -0.3600 O   0  0
    8.9190   -1.6010   -1.4830 O   0  0
    8.9630   -1.7130    1.1450 C   0  0
   10.0460   -1.8580    1.1920 H   0  0
    8.7330   -0.6450    1.1660 H   0  0
    8.4820   -2.2410    1.9740 H   0  0
    0.3050    3.9700   -2.5660 N   0  3
   -0.0250    4.1800   -3.4970 H   0  0
    0.0930    3.0290   -2.1940 H   0  0
    0.8900    4.8910   -1.8140 C   0  0
    1.0990    6.1260   -2.2500 N   0  0
    1.5940    6.7940   -1.6720 H   0  0
    0.8060    6.4200   -3.1720 H   0  0
   -4.5550   -1.4070   -0.9020 C   0  0
   -5.1110   -0.7110    0.1960 C   0  0
   -6.4630   -0.8910    0.6250 O   0  0
   -7.0610   -2.1430    0.2160 C   0  0
   -6.8830   -2.3180   -1.2950 C   0  0
   -7.3310   -1.4590   -1.8110 H   0  0
   -7.3990   -3.2150   -1.6550 H   0  0
   -5.4150   -2.3860   -1.6770 C   0  0
   -5.0380   -3.3990   -1.5020 H   0  0
   -5.3450   -2.1770   -2.7490 H   0  0
   -3.1780   -1.2130   -1.2450 C   0  0
   -2.3900   -0.2690   -0.5080 C   0  0
   -3.0150    0.5400    0.4960 C   0  0
   -4.3590    0.2540    0.8900 C   0  0
   -0.5380   -0.0350   -0.9450 S   0  0
   -0.0320   -1.2070   -1.6220 O   0  0
   -0.3700    1.2800   -1.5540 O   0  0
   -2.5680   -2.0000   -2.3910 C   0  0
   -3.3080   -2.5170   -3.0010 H   0  0
   -2.0380   -1.3290   -3.0760 H   0  0
   -1.8890   -2.7650   -2.0020 H   0  0
   -2.2980    1.7000    1.1540 C   0  0
   -1.5000    2.1030    0.5300 H   0  0
   -2.9840    2.5350    1.3150 H   0  0
   -1.8850    1.3930    2.1190 H   0  0
   -5.0160    1.0270    2.0160 C   0  0
   -5.8150    0.4500    2.4910 H   0  0
   -4.2960    1.2540    2.8080 H   0  0
   -5.4370    1.9620    1.6340 H   0  0
   -8.5560   -2.0240    0.5370 C   0  0
   -8.7120   -1.8390    1.6050 H   0  0
   -9.0030   -1.1790    0.0030 H   0  0
   -9.0980   -2.9340    0.2600 H   0  0
   -6.4750   -3.3110    1.0420 C   0  0
   -5.3930   -3.4090    0.9200 H   0  0
   -6.6490   -3.1510    2.1110 H   0  0
   -6.9340   -4.2640    0.7580 H   0  0
  1  2  1  0
  1  3  1  0
  1 62  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 44  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 48 55  1  0
 48 58  2  0
 49 50  1  0
 49 61  2  0
 50 51  1  0
 51 52  1  0
 51 77  1  0
 51 81  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 58 59  1  0
 58 65  1  0
 59 60  2  0
 59 62  1  0
 60 61  1  0
 60 69  1  0
 61 73  1  0
 62 63  2  0
 62 64  2  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
 69 70  1  0
 69 71  1  0
 69 72  1  0
 73 74  1  0
 73 75  1  0
 73 76  1  0
 77 78  1  0
 77 79  1  0
 77 80  1  0
 81 82  1  0
 81 83  1  0
 81 84  1  0
M  CHG  1  41   1
M  END
> <Name>
ligand_5

> <OBJECTID>
9223372105577594892

> <index>
5

> <pki-trypsin>
6.119

> <Group_ID_accl>
1

> <MY_2D_QSAR>
6.11900000006407

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.2470647976178

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-6.40714148403276e-011

$$$$
ligand_86
  SciTegic09162216423D

 73 74  0  0  1  0            999 V2000
    1.0530    1.0500   -0.3210 N   0  3
    0.4730    1.4700   -1.0670 H   0  0
    2.1430    2.0160    0.0900 C   0  0  3  0  0  0
    2.4660    1.8170    1.1200 H   0  0
    1.5470    3.4310    0.0100 C   0  0
    0.6940    3.7140   -0.8210 O   0  0
    3.3440    1.9170   -0.8840 C   0  0
    4.0220    2.7560   -0.6930 H   0  0
    2.9790    2.0360   -1.9120 H   0  0
    4.1790    0.6380   -0.8280 C   0  0
    5.2430    0.4900   -1.7230 C   0  0
    5.4620    1.2630   -2.4550 H   0  0
    3.9410   -0.3920    0.0980 C   0  0
    3.1180   -0.2840    0.7810 H   0  0
    6.0450   -0.6420   -1.6820 C   0  0
    6.8830   -0.7300   -2.3730 H   0  0
    4.7110   -1.5710    0.1430 C   0  0
    5.7920   -1.6500   -0.7580 C   0  0
    6.4710   -2.4950   -0.7450 H   0  0
    4.8960   -3.8750    0.8870 N   0  3
    5.3150   -4.0820   -0.0070 H   0  0
    4.7860   -4.6420    1.5410 H   0  0
    4.4090   -2.6710    1.1060 C   0  0
    3.6610   -2.4370    2.1720 N   0  0
    3.1660   -1.5570    2.2990 H   0  0
    3.4890   -3.1630    2.8630 H   0  0
    2.1200    4.3430    0.8750 N   0  0
    2.7580    4.0230    1.5960 H   0  0
    1.6230    5.6980    0.9550 C   0  0
    1.4260    6.0830   -0.0510 H   0  0
    0.6950    5.6950    1.5360 H   0  0
    2.3740    6.3160    1.4530 H   0  0
   -1.4120   -0.2340    0.1550 C   0  0
   -1.5490   -1.6440   -0.1340 C   0  0
   -2.8500   -2.1500   -0.3020 C   0  0
   -2.9840   -3.2140   -0.4790 H   0  0
   -3.9840   -1.3440   -0.2660 C   0  0
   -3.8210    0.0340   -0.1370 C   0  0
   -4.7080    0.6600   -0.1710 H   0  0
   -2.5610    0.6250    0.0500 C   0  0
   -2.4860    2.1620    0.0830 C   0  0
   -1.4480    2.4840    0.0910 H   0  0
   -0.4320   -2.6750   -0.3920 C   0  0
   -0.8580   -3.3930   -1.1040 H   0  0
   -5.3630   -1.9750   -0.4210 C   0  0
   -5.2490   -3.0650   -0.4570 H   0  0
   -6.2640   -1.6530    0.7770 C   0  0
   -5.7900   -1.9580    1.7150 H   0  0
   -6.4860   -0.5830    0.8450 H   0  0
   -7.2170   -2.1840    0.6940 H   0  0
    0.1270    0.4410    0.9790 S   0  0
   -0.2530    1.5550    1.8210 O   0  0
    0.8690   -0.6530    1.5710 O   0  0
   -3.0870    2.7810   -1.1880 C   0  0
   -4.1660    2.6110   -1.2610 H   0  0
   -2.9220    3.8630   -1.1990 H   0  0
   -2.6180    2.3620   -2.0850 H   0  0
   -3.1830    2.7290    1.3270 C   0  0
   -2.7880    2.2790    2.2430 H   0  0
   -3.0310    3.8100    1.3910 H   0  0
   -4.2620    2.5430    1.3070 H   0  0
   -0.0850   -3.5040    0.8520 C   0  0
   -0.9670   -4.0390    1.2180 H   0  0
    0.6800   -4.2500    0.6160 H   0  0
    0.2850   -2.8980    1.6770 H   0  0
    0.8070   -2.1560   -1.1250 C   0  0
    1.5150   -1.6780   -0.4570 H   0  0
    1.3410   -2.9900   -1.5910 H   0  0
    0.5370   -1.4510   -1.9170 H   0  0
   -6.0270   -1.5350   -1.7300 C   0  0
   -6.2240   -0.4590   -1.7450 H   0  0
   -5.3890   -1.7700   -2.5890 H   0  0
   -6.9820   -2.0520   -1.8700 H   0  0
  1  2  1  0
  1  3  1  0
  1 51  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 27  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  1  0
 33 40  2  0
 33 51  1  0
 34 35  2  0
 34 43  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 45  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 54  1  0
 41 58  1  0
 43 44  1  0
 43 62  1  0
 43 66  1  0
 45 46  1  0
 45 47  1  0
 45 70  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 51 52  2  0
 51 53  2  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 62 63  1  0
 62 64  1  0
 62 65  1  0
 66 67  1  0
 66 68  1  0
 66 69  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_86

> <OBJECTID>
9223372109872562188

> <index>
87

> <pki-trypsin>
4.585

> <Group_ID_accl>
2

> <MY_2D_QSAR>
4.46806249623004

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.3003225384384

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.116937503769956

$$$$
ligand_74
  SciTegic09162216423D

 67 70  0  0  1  0            999 V2000
   -1.9980    0.5320   -1.6710 N   0  0
   -2.7040   -0.1850   -1.8770 H   0  0
   -0.6930    0.0000   -1.1460 C   0  0  3  0  0  0
   -0.6700    0.0470   -0.0550 H   0  0
    0.4590    0.7660   -1.8290 C   0  0
    0.5430    0.7450   -3.0470 O   0  0
   -0.6030   -1.4640   -1.5950 C   0  0
   -0.8270   -1.5490   -2.6660 H   0  0
   -1.3710   -2.0580   -1.0860 H   0  0
    0.7450   -2.0780   -1.3190 C   0  0
    1.6010   -2.3970   -2.3700 C   0  0
    1.3570   -2.0970   -3.3850 H   0  0
    1.1510   -2.3190   -0.0130 C   0  0
    0.5250   -1.9380    0.7860 H   0  0
    2.7550   -3.1230   -2.1310 C   0  0
    3.3650   -3.4350   -2.9730 H   0  0
    2.3480   -3.0010    0.2630 C   0  0
    3.1040   -3.4740   -0.8300 C   0  0
    3.9700   -4.1180   -0.6850 H   0  0
    4.0770   -3.3300    1.9220 N   0  3
    4.7980   -3.2250    1.2130 H   0  0
    4.4060   -3.1870    2.8670 H   0  0
    2.7980   -3.1730    1.6510 C   0  0
    1.9310   -3.1230    2.6410 N   0  0
    0.9380   -3.0080    2.4460 H   0  0
    2.1980   -3.3300    3.5970 H   0  0
    3.3100    3.1850    0.1290 N   0  0
    3.1380    3.1110   -1.3500 C   0  0
    2.3640    3.8260   -1.6520 H   0  0
    4.0600    3.4070   -1.8600 H   0  0
    2.7280    1.6920   -1.7230 C   0  0
    2.6180    1.6230   -2.8090 H   0  0
    3.4940    0.9660   -1.4350 H   0  0
    1.4860    1.2970   -1.0350 N   0  0
    1.3880    1.5730    0.4170 C   0  0
    0.3550    1.5530    0.7500 H   0  0
    1.8690    0.7370    0.9230 H   0  0
    2.0110    2.9330    0.8370 C   0  0
    2.1520    2.9860    1.9200 H   0  0
    1.3270    3.7460    0.5720 H   0  0
    4.7790    2.4950    0.7630 S   0  0
    5.2590    3.3660    1.8150 O   0  0
    5.6150    2.1330   -0.3610 O   0  0
    4.3040    0.9620    1.5480 C   0  0
    3.5780    1.1630    2.3400 H   0  0
    3.9280    0.2680    0.7930 H   0  0
    5.2090    0.5380    1.9930 H   0  0
   -4.8440    0.4860    0.0520 C   0  0
   -5.2930    0.1520   -1.2470 C   0  0
   -4.8210    0.5630   -2.1330 H   0  0
   -6.3890   -0.6830   -1.4460 C   0  0
   -6.7020   -0.9170   -2.4580 H   0  0
   -7.0910   -1.1990   -0.3670 C   0  0
   -7.9520   -1.8470   -0.5290 H   0  0
   -6.7060   -0.8560    0.9230 C   0  0
   -7.2790   -1.2450    1.7580 H   0  0
   -5.6050   -0.0150    1.1520 C   0  0
   -5.2700    0.3500    2.4650 C   0  0
   -5.8670   -0.0030    3.3030 H   0  0
   -4.1970    1.1940    2.7220 C   0  0
   -3.9910    1.5020    3.7440 H   0  0
   -3.4070    1.6580    1.6780 C   0  0
   -2.5740    2.3170    1.9060 H   0  0
   -3.7080    1.3020    0.3530 C   0  0
   -2.5890    1.9520   -0.9510 S   0  0
   -1.4800    2.6070   -0.2880 O   0  0
   -3.4100    2.6430   -1.9190 O   0  0
  1  2  1  0
  1  3  1  0
  1 65  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 38  1  0
 27 41  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 48 57  1  0
 48 64  2  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_74

> <OBJECTID>
9223372114167529484

> <index>
75

> <pki-trypsin>
6.4949999

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.42099256780309

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.32701708372127

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
7.40073321969099e-002

$$$$
ligand_77
  SciTegic09162216423D

 59 62  0  0  1  0            999 V2000
   -0.0570   -0.6960    0.7210 N   0  0
   -0.2460   -0.0100    1.4570 H   0  0
    1.4270   -0.8950    0.4860 C   0  0  3  0  0  0
    1.6590   -0.6990   -0.5620 H   0  0
    1.7340   -2.3780    0.8110 C   0  0
    2.8180   -2.9450    0.1380 N   0  0
    1.1550   -2.9730    1.7120 O   0  0
    2.2810    0.0150    1.4190 C   0  0
    3.3380   -0.2550    1.3180 H   0  0
    2.0110   -0.2080    2.4580 H   0  0
    2.1800    1.5300    1.2140 C   0  0
    2.4310    2.3860    2.2940 C   0  0
    2.6660    1.9770    3.2730 H   0  0
    1.9490    2.1150   -0.0410 C   0  0
    1.8500    1.4730   -0.9080 H   0  0
    2.4000    3.7710    2.1330 C   0  0
    2.6000    4.4120    2.9880 H   0  0
    1.8380    3.5150   -0.2160 C   0  0
    2.0950    4.3350    0.8970 C   0  0
    2.0470    5.4250    0.8270 H   0  0
    3.2250   -4.3000    0.4170 C   0  0
    2.4610   -4.9730    0.0100 H   0  0
    3.3090   -4.4630    1.4970 H   0  0
    4.5440   -4.4640   -0.3050 C   0  0
    5.3670   -4.1580    0.3520 H   0  0
    4.7220   -5.4980   -0.6180 H   0  0
    4.4440   -3.5050   -1.4760 C   0  0
    5.4230   -3.1480   -1.8110 H   0  0
    3.9600   -4.0060   -2.3210 H   0  0
    3.5600   -2.3800   -0.9720 C   0  0
    2.8770   -2.0250   -1.7510 H   0  0
    4.1550   -1.5390   -0.5990 H   0  0
    0.5000    3.3430   -2.1930 N   0  3
    0.1430    3.6520   -3.0870 H   0  0
    0.1090    2.4640   -1.8130 H   0  0
    1.3770    4.0670   -1.5100 C   0  0
    1.8680    5.2160   -1.9680 N   0  0
    2.5850    5.7060   -1.4480 H   0  0
    1.6000    5.6060   -2.8650 H   0  0
   -5.0450   -0.7980   -0.2520 C   0  0
   -5.3600    0.2950    0.6130 C   0  0
   -6.7160    0.5370    0.9530 C   0  0
   -7.0120    1.3580    1.6080 H   0  0
   -7.7140   -0.2920    0.4510 C   0  0
   -8.7500   -0.1070    0.7180 H   0  0
   -7.4040   -1.3560   -0.3860 C   0  0
   -8.1960   -1.9940   -0.7670 H   0  0
   -6.0830   -1.6070   -0.7420 C   0  0
   -5.8730   -2.4410   -1.4060 H   0  0
   -3.7060   -1.0450   -0.6110 C   0  0
   -3.4610   -1.8580   -1.2900 H   0  0
   -2.6820   -0.2360   -0.1030 C   0  0
   -2.9790    0.8340    0.7490 C   0  0
   -2.1820    1.4640    1.1320 H   0  0
   -4.3090    1.0990    1.0970 C   0  0
   -4.5250    1.9390    1.7520 H   0  0
   -0.9640   -0.4510   -0.7070 S   0  0
   -0.8870   -1.6640   -1.4950 O   0  0
   -0.5550    0.8300   -1.2710 O   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
 16 19  2  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 40 48  2  0
 40 50  1  0
 41 42  2  0
 41 55  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 57 58  2  0
 57 59  2  0
M  CHG  1  33   1
M  END
> <Name>
ligand_77

> <OBJECTID>
9223372118462496780

> <index>
78

> <pki-trypsin>
6.3569999

> <Group_ID_accl>
1

> <MY_2D_QSAR>
6.45897146082558

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.79822630632754

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.101971560825584

$$$$
ligand_68
  SciTegic09162216423D

 59 60  0  0  1  0            999 V2000
    0.4850    0.9840   -0.1250 N   0  3
   -0.0500    1.1340   -0.9860 H   0  0
    1.6900    1.8760   -0.0530 C   0  0  3  0  0  0
    2.1290    1.8140    0.9510 H   0  0
    1.2650    3.3270   -0.3370 C   0  0
    0.3020    3.5990   -1.0420 O   0  0
    2.7280    1.4310   -1.1190 C   0  0
    3.4800    2.2200   -1.2320 H   0  0
    2.2360    1.3270   -2.0940 H   0  0
    3.4630    0.1280   -0.8230 C   0  0
    4.6990   -0.1220   -1.4330 C   0  0
    5.1450    0.6090   -2.1020 H   0  0
    2.9260   -0.8670    0.0060 C   0  0
    1.9550   -0.7210    0.4500 H   0  0
    5.3760   -1.3080   -1.1800 C   0  0
    6.3400   -1.4860   -1.6520 H   0  0
    3.5970   -2.0630    0.2830 C   0  0
    4.8410   -2.2650   -0.3230 C   0  0
    5.4160   -3.1620   -0.1190 H   0  0
    3.1310   -4.3310    0.9650 N   0  3
    3.5900   -4.6640    0.1240 H   0  0
    2.7850   -5.0390    1.5990 H   0  0
    3.0110   -3.0420    1.2120 C   0  0
    2.3490   -2.5910    2.2620 N   0  0
    2.2440   -1.5940    2.4360 H   0  0
    1.9130   -3.2180    2.9260 H   0  0
    2.1910    4.2370    0.1380 N   0  0
    2.8980    3.9160    0.7970 H   0  0
    2.0180    5.6570   -0.0600 C   0  0
    1.6130    5.8490   -1.0590 H   0  0
    1.3220    6.0310    0.6970 H   0  0
    2.9900    6.1450    0.0520 H   0  0
   -2.1150    0.1650    0.6130 C   0  0
   -2.0690   -1.0620   -0.1320 C   0  0
   -3.2690   -1.5710   -0.7210 C   0  0
   -4.5100   -0.9380   -0.4790 C   0  0
   -4.5400    0.2340    0.2970 C   0  0
   -5.4780    0.7390    0.4860 H   0  0
   -3.3770    0.7910    0.8520 C   0  0
   -3.5380    2.0390    1.6870 C   0  0
   -3.0390    1.9210    2.6530 H   0  0
   -3.1370    2.9060    1.1530 H   0  0
   -4.5930    2.2410    1.8990 H   0  0
   -0.7640   -1.7980   -0.3540 C   0  0
   -0.1330   -1.7630    0.5320 H   0  0
   -0.9270   -2.8620   -0.5380 H   0  0
   -0.2300   -1.3790   -1.2120 H   0  0
   -3.2400   -2.8220   -1.5750 C   0  0
   -2.3940   -2.7960   -2.2690 H   0  0
   -3.1620   -3.7090   -0.9380 H   0  0
   -4.1360   -2.9210   -2.1930 H   0  0
   -5.6870   -1.5620   -1.0300 O   0  0
   -6.9140   -0.8550   -0.7890 C   0  0
   -7.1310   -0.8130    0.2840 H   0  0
   -6.8770    0.1470   -1.2310 H   0  0
   -7.7200   -1.4090   -1.2760 H   0  0
   -0.4980    0.9460    1.2670 S   0  0
   -0.7340    2.3150    1.6720 O   0  0
    0.1320    0.0070    2.1810 O   0  0
  1  2  1  0
  1  3  1  0
  1 57  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 27  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  1  0
 33 39  2  0
 33 57  1  0
 34 35  2  0
 34 44  1  0
 35 36  1  0
 35 48  1  0
 36 37  2  0
 36 52  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 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

> <Group_ID_accl>
3

> <MY_2D_QSAR>
3.97093760396468

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.30169754086288

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.116937503964681

$$$$
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
    2.4510    0.8400    1.3980 C   0  0
    3.4830    0.4690    1.3820 H   0  0
    2.0800    0.6880    2.4190 H   0  0
    2.5070    2.3430    1.1400 C   0  0
    3.2440    3.1480    2.0140 C   0  0
    3.7580    2.7090    2.8650 H   0  0
    1.8640    2.9580    0.0530 C   0  0
    1.2880    2.3440   -0.6150 H   0  0
    3.3410    4.5140    1.7990 C   0  0
    3.9340    5.1240    2.4790 H   0  0
    1.9080    4.3470   -0.1740 C   0  0
    2.6920    5.1060    0.7190 C   0  0
    2.8280    6.1720    0.5790 H   0  0
    0.9340    6.2770   -1.2800 N   0  3
    1.0900    6.7880   -0.4230 H   0  0
    0.5100    6.7780   -2.0520 H   0  0
    1.1740    4.9820   -1.3080 C   0  0
    0.7710    4.2530   -2.3360 N   0  0
    0.8220    3.2370   -2.3280 H   0  0
    0.3190    4.6820   -3.1390 H   0  0
    5.0110   -3.7050   -1.3180 C   0  0
    5.7060   -4.0060   -0.5260 H   0  0
    5.3990   -4.1540   -2.2380 H   0  0
    4.9690   -2.1700   -1.4790 C   0  0  3  0  0  0
    5.1720   -1.9480   -2.5330 H   0  0
    3.6070   -1.5270   -1.1370 C   0  0
    3.7510   -0.4620   -0.9400 H   0  0
    2.9370   -1.6070   -2.0010 H   0  0
    2.8950   -2.1450    0.0000 N   0  0
    3.0030   -3.6000    0.1700 C   0  0
    3.5950   -3.7790    1.0740 H   0  0
    2.0060   -4.0190    0.3430 H   0  0
    3.6380   -4.2900   -1.0290 C   0  0
    2.9960   -4.1740   -1.9090 H   0  0
    3.7270   -5.3630   -0.8340 H   0  0
    6.0910   -1.4770   -0.7070 C   0  0
    6.8270   -0.6690   -1.2540 O   0  0
    6.1100   -1.7220    0.6550 N   0  0
    5.4050   -2.3170    1.0710 H   0  0
    7.0060   -1.0000    1.5290 C   0  0
    6.5820   -0.0090    1.7200 H   0  0
    7.0960   -1.5540    2.4680 H   0  0
    7.9870   -0.8970    1.0570 H   0  0
   -2.5660   -0.0600   -0.1260 C   0  0
   -3.4620    1.0730   -0.0750 C   0  0
   -4.8410    0.8070   -0.0270 C   0  0
   -5.5400    1.6400   -0.0300 H   0  0
   -5.3590   -0.4820    0.0380 C   0  0
   -4.4760   -1.5550    0.1410 C   0  0
   -4.8900   -2.5530    0.2540 H   0  0
   -3.0820   -1.3840    0.0890 C   0  0
   -2.1970   -2.6220    0.3140 C   0  0
   -1.1540   -2.3260    0.3900 H   0  0
   -3.1010    2.5680    0.0400 C   0  0
   -3.9200    3.0220    0.6100 H   0  0
   -6.8700   -0.6880    0.0490 C   0  0
   -7.3590    0.2830   -0.0890 H   0  0
   -7.3210   -1.5920   -1.1050 C   0  0
   -6.9800   -1.1950   -2.0670 H   0  0
   -6.9290   -2.6090   -1.0040 H   0  0
   -8.4130   -1.6580   -1.1370 H   0  0
   -0.8250    0.1140   -0.7760 S   0  0
   -0.4500   -1.1190   -1.4360 O   0  0
   -0.7090    1.3550   -1.5140 O   0  0
   -2.5170   -3.3070    1.6500 C   0  0
   -3.5190   -3.7460    1.6620 H   0  0
   -1.8030   -4.1140    1.8450 H   0  0
   -2.4510   -2.5950    2.4790 H   0  0
   -2.3350   -3.6250   -0.8400 C   0  0
   -2.1390   -3.1500   -1.8060 H   0  0
   -1.6250   -4.4480   -0.7190 H   0  0
   -3.3400   -4.0570   -0.8830 H   0  0
   -3.1070    3.2910   -1.3140 C   0  0
   -4.0910    3.2110   -1.7880 H   0  0
   -2.8880    4.3550   -1.1830 H   0  0
   -2.3810    2.8840   -2.0170 H   0  0
   -1.8690    2.9010    0.8850 C   0  0
   -0.9430    2.8090    0.3270 H   0  0
   -1.9190    3.9410    1.2240 H   0  0
   -1.8090    2.2660    1.7740 H   0  0
   -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
  1 68  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 39  1  0
 30 31  1  0
 30 32  1  0
 30 42  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 50 51  1  0
 50 57  2  0
 50 68  1  0
 51 52  2  0
 51 60  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 54 62  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 71  1  0
 58 75  1  0
 60 61  1  0
 60 79  1  0
 60 83  1  0
 62 63  1  0
 62 64  1  0
 62 87  1  0
 64 65  1  0
 64 66  1  0
 64 67  1  0
 68 69  2  0
 68 70  2  0
 71 72  1  0
 71 73  1  0
 71 74  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 79 80  1  0
 79 81  1  0
 79 82  1  0
 83 84  1  0
 83 85  1  0
 83 86  1  0
 87 88  1  0
 87 89  1  0
 87 90  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_39

> <OBJECTID>
9223372127052431372

> <index>
39

> <pki-trypsin>
6.1020002

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.20861443484112

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.53595294198926

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.106614234841121

$$$$
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
    3.1840   -3.3230   -0.0660 H   0  0
    4.9110   -2.6880    1.0800 C   0  0
    5.1190   -2.2450    2.0600 H   0  0
    5.3290   -3.6990    1.0820 H   0  0
    5.6080   -1.8630    0.0830 N   0  0
    5.0130   -0.5240   -0.1220 C   0  0
    5.2790    0.0690    0.7600 H   0  0
    5.4540   -0.0250   -0.9860 H   0  0
    3.4510   -0.5500   -0.2780 C   0  0
    3.1910   -0.9210   -1.2760 H   0  0
    3.0520    0.4640   -0.2010 H   0  0
    6.9270   -2.2150   -0.2950 C   0  0
    7.4930   -3.2220    0.1070 O   0  0
    7.6230   -1.3030   -1.3080 C   0  0
    8.6350   -1.6720   -1.5060 H   0  0
    7.6980   -0.2860   -0.9130 H   0  0
    6.8920   -1.2850   -2.5390 O   0  0
    6.9980   -2.1710   -2.9340 H   0  0
   -1.5130    3.4630   -2.2810 N   0  3
   -1.9120    3.5840   -3.2030 H   0  0
   -1.6370    2.5400   -1.8330 H   0  0
   -0.9470    4.4730   -1.6350 C   0  0
   -0.8280    5.6830   -2.1650 N   0  0
   -0.3440    6.4160   -1.6610 H   0  0
   -1.1600    5.9000   -3.0980 H   0  0
   -5.3870   -2.3860   -0.3510 C   0  0
   -6.2230   -1.4160    0.2750 C   0  0
   -7.6050   -1.6730    0.3830 C   0  0
   -8.2850   -0.9570    0.8440 H   0  0
   -8.1340   -2.8580   -0.1180 C   0  0
   -9.2010   -3.0480   -0.0360 H   0  0
   -7.3130   -3.8080   -0.7170 C   0  0
   -7.7400   -4.7300   -1.1000 H   0  0
   -5.9480   -3.5750   -0.8350 C   0  0
   -5.3250   -4.3230   -1.3180 H   0  0
   -4.0220   -2.1250   -0.5130 C   0  0
   -3.3870   -2.8260   -1.0460 H   0  0
   -3.4770   -0.9330   -0.0400 C   0  0
   -4.2800    0.0290    0.5830 C   0  0
   -3.8560    0.9740    0.9110 H   0  0
   -5.6470   -0.2190    0.7420 C   0  0
   -6.2680    0.5390    1.2120 H   0  0
   -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
  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 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 44  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 48 56  2  0
 48 58  1  0
 49 50  2  0
 49 63  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 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_22

> <OBJECTID>
9223372131347398668

> <index>
22

> <pki-trypsin>
5.9590001

> <Group_ID_accl>
3

> <MY_2D_QSAR>
6.12877346735724

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.05839360388728

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.169773367357242

$$$$
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
    0.6830   -0.1640    0.6740 C   0  0  3  0  0  0
    0.8540    0.0700   -0.3810 H   0  0
    1.5010   -1.4710    0.9870 C   0  0
    2.8450   -1.6030    0.4880 N   0  0
    1.0120   -2.3190    1.7230 O   0  0
    1.2000    0.9870    1.5770 C   0  0
    2.2910    1.0470    1.5260 H   0  0
    0.9620    0.7340    2.6170 H   0  0
    0.6540    2.3850    1.2830 C   0  0
    0.5250    3.2930    2.3360 C   0  0
    0.7720    2.9890    3.3490 H   0  0
    0.3520    2.8350   -0.0140 C   0  0
    0.5140    2.1660   -0.8530 H   0  0
    0.0800    4.5920    2.1100 C   0  0
   -0.0070    5.2810    2.9460 H   0  0
   -0.1980    4.1190   -0.2550 C   0  0
   -0.2890    5.0070    0.8330 C   0  0
   -0.6740    6.0220    0.7100 H   0  0
    3.4550   -2.9370    0.5970 C   0  0
    3.0140   -3.4890    1.4340 H   0  0
    3.1960   -3.4780   -0.3200 H   0  0
    4.9830   -2.9020    0.7660 C   0  0
    5.2380   -2.4860    1.7470 H   0  0
    5.3790   -3.9220    0.7320 H   0  0
    5.6730   -2.0710   -0.2360 N   0  0
    5.0830   -0.7290   -0.4280 C   0  0
    5.4020   -0.1270    0.4300 H   0  0
    5.4900   -0.2580   -1.3240 H   0  0
    3.5090   -0.7270   -0.5090 C   0  0
    3.1960   -1.0970   -1.4920 H   0  0
    3.1320    0.2920   -0.4210 H   0  0
    6.9990   -2.4010   -0.5890 C   0  0
    7.5630   -3.4220   -0.2230 O   0  0
    7.7060   -1.4270   -1.5050 C   0  0
    7.8030   -0.4520   -1.0160 H   0  0
    8.7100   -1.8030   -1.7260 H   0  0
    7.1570   -1.3320   -2.4460 H   0  0
   -1.3970    3.4590   -2.2130 N   0  3
   -1.8250    3.5970   -3.1180 H   0  0
   -1.5240    2.5300   -1.7770 H   0  0
   -0.7800    4.4460   -1.5760 C   0  0
   -0.6480    5.6680   -2.0870 N   0  0
   -0.1220    6.3740   -1.5840 H   0  0
   -1.0100    5.9250   -2.9990 H   0  0
   -5.3860   -2.2950   -0.2950 C   0  0
   -6.1690   -1.3260    0.4010 C   0  0
   -7.5490   -1.5610    0.5850 C   0  0
   -8.1880   -0.8510    1.1120 H   0  0
   -8.1280   -2.7220    0.0840 C   0  0
   -9.1910   -2.8970    0.2260 H   0  0
   -7.3650   -3.6620   -0.5970 C   0  0
   -7.8350   -4.5610   -0.9840 H   0  0
   -6.0040   -3.4540   -0.7880 C   0  0
   -5.4350   -4.2040   -1.3310 H   0  0
   -4.0170   -2.0670   -0.5000 C   0  0
   -3.4160   -2.7790   -1.0600 H   0  0
   -3.4250   -0.8950   -0.0260 C   0  0
   -4.1830    0.0720    0.6440 C   0  0
   -3.7330    1.0050    0.9700 H   0  0
   -5.5450   -0.1540    0.8670 C   0  0
   -6.1270    0.6050    1.3830 H   0  0
   -1.7270   -0.5020   -0.5440 S   0  0
   -1.1870   -1.6160   -1.2950 O   0  0
   -1.7460    0.8370   -1.1210 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
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 47 48  1  0
 47 55  2  0
 47 57  1  0
 48 49  2  0
 48 62  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 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_13

> <OBJECTID>
9223372135642365964

> <index>
13

> <pki-trypsin>
6.8540001

> <Group_ID_accl>
2

> <MY_2D_QSAR>
6.96155769256592

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.40886911813207

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.107557592565916

$$$$
ligand_38
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
   -1.6210    0.7200   -1.3960 N   0  0
   -1.5140    1.0050   -2.3780 H   0  0
   -0.3400    0.2580   -0.7760 C   0  0  3  0  0  0
   -0.4590    0.1570    0.3040 H   0  0
    0.7330    1.3110   -1.1790 C   0  0
    0.7620    1.7090   -2.3390 O   0  0
   -0.0150   -1.1190   -1.3890 C   0  0
   -0.2710   -1.1320   -2.4560 H   0  0
   -0.6470   -1.8880   -0.9300 H   0  0
    1.4360   -1.5040   -1.2330 C   0  0
    2.3160   -1.3030   -2.3040 C   0  0
    1.9440   -0.9110   -3.2480 H   0  0
    1.9300   -1.9640   -0.0070 C   0  0
    1.2410   -2.1360    0.8170 H   0  0
    3.6730   -1.5480   -2.1540 C   0  0
    4.3500   -1.3720   -2.9860 H   0  0
    3.2990   -2.2250    0.1500 C   0  0
    4.1630   -2.0050   -0.9370 C   0  0
    5.2290   -2.1900   -0.8400 H   0  0
    4.4660   -3.9440    1.2870 N   0  3
    4.5820   -4.4150    0.3930 H   0  0
    4.8550   -4.4030    2.1020 H   0  0
    3.8130   -2.8130    1.3790 C   0  0
    3.6330   -2.2300    2.5480 N   0  0
    3.1210   -1.3540    2.5990 H   0  0
    4.0360   -2.6160    3.4010 H   0  0
    2.8800    3.8490    1.0630 C   0  0
    3.7520    3.4520    1.5950 H   0  0
    2.8290    4.9200    1.2830 H   0  0
    3.0580    3.6380   -0.4410 C   0  0
    2.2580    4.1590   -0.9790 H   0  0
    4.0080    4.0720   -0.7670 H   0  0
    3.0240    2.1510   -0.7830 C   0  0
    3.1020    2.0070   -1.8650 H   0  0
    3.8700    1.6330   -0.3190 H   0  0
    1.7960    1.5330   -0.2760 N   0  0
    1.5970    1.6800    1.1720 C   0  0
    0.6570    1.2350    1.4930 H   0  0
    2.4090    1.1410    1.6730 H   0  0
    1.6140    3.1560    1.5690 C   0  0
    1.5490    3.2480    2.6580 H   0  0
    0.7370    3.6600    1.1480 H   0  0
   -4.5000   -0.3190   -0.1790 C   0  0
   -4.5700   -0.5510   -1.5730 C   0  0
   -3.9930    0.0410   -2.2710 H   0  0
   -5.3880   -1.5440   -2.1070 C   0  0
   -5.4100   -1.6940   -3.1820 H   0  0
   -6.1800   -2.3290   -1.2780 C   0  0
   -6.8280   -3.1000   -1.6980 H   0  0
   -6.1530   -2.1120    0.0960 C   0  0
   -6.7860   -2.7230    0.7310 H   0  0
   -5.3310   -1.1220    0.6610 C   0  0
   -5.3390   -0.9080    2.0500 C   0  0
   -5.9900   -1.5000    2.6900 H   0  0
   -4.5460    0.0750    2.6320 C   0  0
   -4.5910    0.2370    3.7070 H   0  0
   -3.7130    0.8560    1.8440 C   0  0
   -3.1140    1.6300    2.3170 H   0  0
   -3.6760    0.6650    0.4520 C   0  0
   -2.5870    1.7890   -0.5090 S   0  0
   -1.7270    2.4980    0.4200 O   0  0
   -3.4330    2.4910   -1.4490 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
  5 36  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 40  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 52  1  0
 43 59  2  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  2  0
M  CHG  1  20   1
M  END
> <Name>
ligand_38

> <OBJECTID>
9223372139937333260

> <index>
38

> <pki-trypsin>
6.2150002

> <Group_ID_accl>
1

> <MY_2D_QSAR>
6.11369205251327

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.01338969434295

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.101308147486728

$$$$
ligand_40
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.5140   -0.4100    0.7660 N   0  0
   -0.7850    0.2930    1.4560 H   0  0
    0.9870   -0.4160    0.5290 C   0  0  3  0  0  0
    1.1810   -0.2590   -0.5340 H   0  0
    1.5100   -1.8150    0.9490 C   0  0
    2.8250   -2.1500    0.5590 N   0  0
    0.9090   -2.4740    1.7900 O   0  0
    1.7090    0.6550    1.4110 C   0  0
    2.7940    0.5210    1.3280 H   0  0
    1.4610    0.4530    2.4600 H   0  0
    1.4240    2.1330    1.1320 C   0  0
    1.5590    3.0600    2.1720 C   0  0
    1.8330    2.7240    3.1670 H   0  0
    1.1240    2.6240   -0.1480 C   0  0
    1.0850    1.9350   -0.9850 H   0  0
    1.3600    4.4220    1.9510 C   0  0
    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
    3.4460   -3.3100    1.2100 C   0  0
    2.9480   -3.5220    2.1610 H   0  0
    3.2990   -4.1870    0.5730 H   0  0
    4.9310   -3.0820    1.4780 C   0  0
    5.0470   -2.3110    2.2480 H   0  0
    5.3810   -4.0000    1.8700 H   0  0
    5.6680   -2.6460    0.2160 C   0  0
    6.7120   -2.4240    0.4580 H   0  0
    5.6770   -3.4660   -0.5100 H   0  0
    5.0080   -1.4090   -0.3910 C   0  0
    5.1270   -0.5700    0.3050 H   0  0
    5.5290   -1.1360   -1.3140 H   0  0
    3.5130   -1.6310   -0.6580 C   0  0  3  0  0  0
    3.0680   -0.6800   -0.9480 H   0  0
    3.3380   -2.5970   -1.8560 C   0  0
    3.0050   -3.7710   -1.8310 O   0  0
    3.5020   -1.9460   -3.0220 O   0  0
    3.2770   -2.5870   -3.7260 H   0  0
   -0.5880    3.5800   -2.2470 N   0  3
   -0.9940    3.7820   -3.1500 H   0  0
   -0.9100    2.7190   -1.7760 H   0  0
    0.2720    4.4110   -1.6720 C   0  0
    0.6500    5.5630   -2.2230 N   0  0
    1.3440    6.1400   -1.7600 H   0  0
    0.3040    5.8920   -3.1190 H   0  0
   -5.3290   -1.5340   -0.2760 C   0  0
   -5.9290   -0.4560    0.4420 C   0  0
   -7.3210   -0.4760    0.6780 C   0  0
   -7.8250    0.3260    1.2200 H   0  0
   -8.0890   -1.5330    0.2060 C   0  0
   -9.1610   -1.5410    0.3850 H   0  0
   -7.5050   -2.5820   -0.4940 C   0  0
   -8.1210   -3.3990   -0.8580 H   0  0
   -6.1350   -2.5870   -0.7350 C   0  0
   -5.7070   -3.4150   -1.2940 H   0  0
   -3.9480   -1.5130   -0.5350 C   0  0
   -3.4820   -2.3080   -1.1110 H   0  0
   -3.1660   -0.4450   -0.0870 C   0  0
   -3.7490    0.6260    0.6050 C   0  0
   -3.1520    1.4800    0.9120 H   0  0
   -5.1230    0.6100    0.8760 C   0  0
   -5.5700    1.4440    1.4130 H   0  0
   -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
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 33  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 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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  1  39   1
M  END
> <Name>
ligand_40

> <OBJECTID>
9223372144232300556

> <index>
40

> <pki-trypsin>
6.2010002

> <Group_ID_accl>
2

> <MY_2D_QSAR>
5.7858837495377

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.47874322165533

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.415116450462302

$$$$
ligand_62
  SciTegic09162216423D

 69 71  0  0  1  0            999 V2000
    1.4600   -1.3590    0.5800 N   0  0
    1.4600   -0.6320    1.2950 H   0  0
    2.8250   -1.9920    0.4020 C   0  0  3  0  0  0
    3.1370   -1.9040   -0.6430 H   0  0
    2.6870   -3.4930    0.7690 C   0  0
    3.5420   -4.3830    0.1460 N   0  0
    3.4330   -5.3440    0.4480 H   0  0
    1.9850   -3.8830    1.6900 O   0  0
    3.8810   -1.3440    1.3400 C   0  0
    4.8210   -1.9030    1.2690 H   0  0
    3.5400   -1.4620    2.3760 H   0  0
    4.2110    0.1320    1.1040 C   0  0
    4.5490    0.9410    2.1940 C   0  0
    4.5350    0.5250    3.1960 H   0  0
    4.2780    0.7010   -0.1770 C   0  0
    4.0880    0.0730   -1.0400 H   0  0
    4.9170    2.2740    2.0160 C   0  0
    5.1910    2.8750    2.8790 H   0  0
    4.5510    2.0740   -0.3780 C   0  0
    4.9110    2.8440    0.7440 C   0  0
    5.1700    3.9010    0.6530 H   0  0
    4.3590   -4.1290   -1.0230 C   0  0
    3.7040   -3.9250   -1.8760 H   0  0
    5.0090   -3.2690   -0.8390 H   0  0
    4.9670   -5.0170   -1.2230 H   0  0
    3.3550    2.1980   -2.4490 N   0  3
    3.1530    2.5620   -3.3700 H   0  0
    2.7130    1.4770   -2.0770 H   0  0
    4.3480    2.6790   -1.7120 C   0  0
    5.1550    3.6390   -2.1440 N   0  0
    5.9360    3.9390   -1.5730 H   0  0
    5.0540    4.0600   -3.0590 H   0  0
   -3.4710   -0.2130   -0.7550 C   0  0
   -3.6080    0.6760    0.3380 C   0  0
   -4.8730    1.1880    0.7670 O   0  0
   -6.0120    0.4030    0.3470 C   0  0
   -5.9340    0.1570   -1.1620 C   0  0
   -5.8770    1.1210   -1.6830 H   0  0
   -6.8320   -0.3560   -1.5270 H   0  0
   -4.7020   -0.6510   -1.5220 C   0  0
   -4.8870   -1.7130   -1.3220 H   0  0
   -4.5350   -0.5320   -2.5970 H   0  0
   -2.1770   -0.7150   -1.1090 C   0  0
   -1.0190   -0.2460   -0.4090 C   0  0
   -1.1630    0.7620    0.6010 C   0  0
   -2.4750    1.1600    1.0160 C   0  0
    0.7270   -0.8990   -0.8920 S   0  0
    0.6160   -2.1230   -1.6550 O   0  0
    1.4990    0.2150   -1.4400 O   0  0
   -2.0410   -1.7440   -2.2160 C   0  0
   -2.9740   -1.9260   -2.7520 H   0  0
   -1.3230   -1.4010   -2.9680 H   0  0
   -1.7350   -2.7080   -1.7950 H   0  0
    0.0360    1.4110    1.2620 C   0  0
    0.9150    1.4100    0.6180 H   0  0
   -0.1590    2.4650    1.4730 H   0  0
    0.2720    0.9020    2.2020 H   0  0
   -2.6650    2.1600    2.1410 C   0  0
   -3.6360    2.0390    2.6300 H   0  0
   -1.9130    2.0200    2.9240 H   0  0
   -2.5950    3.1790    1.7490 H   0  0
   -7.2530    1.2520    0.6490 C   0  0
   -7.3070    1.4970    1.7140 H   0  0
   -7.2140    2.2040    0.1100 H   0  0
   -8.1740    0.7320    0.3660 H   0  0
   -6.0940   -0.8980    1.1770 C   0  0
   -5.2020   -1.5200    1.0700 H   0  0
   -6.1790   -0.6660    2.2440 H   0  0
   -6.9630   -1.4980    0.8860 H   0  0
  1  2  1  0
  1  3  1  0
  1 47  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
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 17 20  2  0
 19 20  1  0
 19 29  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 40  1  0
 33 43  2  0
 34 35  1  0
 34 46  2  0
 35 36  1  0
 36 37  1  0
 36 62  1  0
 36 66  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 50  1  0
 44 45  2  0
 44 47  1  0
 45 46  1  0
 45 54  1  0
 46 58  1  0
 47 48  2  0
 47 49  2  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 62 63  1  0
 62 64  1  0
 62 65  1  0
 66 67  1  0
 66 68  1  0
 66 69  1  0
M  CHG  1  26   1
M  END
> <Name>
ligand_62

> <OBJECTID>
9223372148527267852

> <index>
62

> <pki-trypsin>
4.4949999

> <Group_ID_accl>
3

> <MY_2D_QSAR>
4.49499989974532

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24699322656876

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
2.54675391886394e-010

$$$$
ligand_19
  SciTegic09162216423D

 66 70  0  0  1  0            999 V2000
   -0.8110   -0.5820    0.8090 N   0  0
   -1.0010   -1.4430    1.3530 H   0  0
    0.6780   -0.4020    0.5700 C   0  0  3  0  0  0
    0.8590   -0.1310   -0.4710 H   0  0
    1.3050   -1.7940    0.8370 C   0  0
    2.5650   -2.0670    0.2850 N   0  0
    0.7230   -2.5860    1.5690 O   0  0
    1.2730    0.6580    1.5340 C   0  0
    2.3660    0.6010    1.5110 H   0  0
    0.9780    0.3900    2.5560 H   0  0
    0.8950    2.1260    1.2970 C   0  0
    0.9420    3.0120    2.3790 C   0  0
    1.2180    2.6470    3.3650 H   0  0
    0.5810    2.6610    0.0330 C   0  0
    0.6200    2.0140   -0.8360 H   0  0
    0.6430    4.3610    2.2150 C   0  0
    0.6870    5.0270    3.0750 H   0  0
    0.1880    4.0110   -0.1440 C   0  0
    0.2580    4.8610    0.9730 C   0  0
   -0.0080    5.9170    0.9040 H   0  0
    3.1610   -3.3810    0.5150 C   0  0
    3.1460   -3.9240   -0.4360 H   0  0
    2.5730   -3.9600    1.2340 H   0  0
    4.5850   -3.2240    1.0310 C   0  0
    4.5720   -2.7930    2.0390 H   0  0
    5.0590   -4.2110    1.0890 H   0  0
    5.3900   -2.3140    0.1360 C   0  0
    4.7490   -1.3630   -0.6840 C   0  0
    3.2400   -1.2420   -0.7240 C   0  0
    2.8740   -1.5670   -1.7050 H   0  0
    2.9710   -0.1920   -0.5880 H   0  0
    6.7870   -2.3690    0.1630 C   0  0
    7.2890   -3.0770    0.8160 H   0  0
    7.5430   -1.5220   -0.6430 C   0  0
    8.6270   -1.5750   -0.6190 H   0  0
    6.9110   -0.6060   -1.4800 C   0  0
    7.5010    0.0510   -2.1100 H   0  0
    5.5220   -0.5290   -1.5020 C   0  0
    5.0260    0.1900   -2.1470 H   0  0
   -1.0890    3.5790   -2.1230 N   0  3
   -1.4900    3.8120   -3.0230 H   0  0
   -1.3230    2.6520   -1.7270 H   0  0
   -0.3780    4.4640   -1.4360 C   0  0
   -0.1160    5.6780   -1.9000 N   0  0
    0.4880    6.3020   -1.3770 H   0  0
   -0.4500    6.0010   -2.7990 H   0  0
   -5.5510   -1.8260   -0.3970 C   0  0
   -6.2080   -0.8160    0.3630 C   0  0
   -7.6050   -0.8970    0.5380 C   0  0
   -8.1570   -0.1450    1.1030 H   0  0
   -8.3160   -1.9520   -0.0240 C   0  0
   -9.3920   -2.0070    0.1130 H   0  0
   -7.6700   -2.9380   -0.7580 C   0  0
   -8.2410   -3.7550   -1.1890 H   0  0
   -6.2950   -2.8780   -0.9450 C   0  0
   -5.8080   -3.6540   -1.5290 H   0  0
   -4.1730   -1.7400   -0.6210 C   0  0
   -3.6720   -2.4750   -1.2480 H   0  0
   -3.4400   -0.6810   -0.0860 C   0  0
   -4.0680    0.3200    0.6650 C   0  0
   -3.4960    1.1590    1.0500 H   0  0
   -5.4490    0.2450    0.8920 C   0  0
   -5.9370    1.0280    1.4680 H   0  0
   -1.7160   -0.4590   -0.6240 S   0  0
   -1.3370   -1.5900   -1.4440 O   0  0
   -1.5940    0.9000   -1.1400 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 29  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
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  1  0
 28 38  2  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 47 48  1  0
 47 55  2  0
 47 57  1  0
 48 49  2  0
 48 62  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 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_19

> <OBJECTID>
9223372152822235148

> <index>
18

> <pki-trypsin>
6.585

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.58499999996439

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24655079560741

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
3.56097373810371e-011

$$$$
ligand_11
  SciTegic09162216423D

 67 70  0  0  1  0            999 V2000
   -0.9910   -0.5600    0.7980 N   0  0
   -1.3670    0.0860    1.4990 H   0  0
    0.5070   -0.3660    0.5340 C   0  0  3  0  0  0
    0.6410   -0.1080   -0.5190 H   0  0
    1.2420   -1.7150    0.7870 C   0  0
    2.5310   -1.8650    0.2200 N   0  0
    0.7640   -2.5500    1.5490 O   0  0
    1.1030    0.7380    1.4490 C   0  0
    2.1920    0.7690    1.3370 H   0  0
    0.9150    0.4520    2.4910 H   0  0
    0.5850    2.1630    1.2370 C   0  0
    0.5440    3.0350    2.3290 C   0  0
    0.8400    2.6840    3.3130 H   0  0
    0.2260    2.6770   -0.0230 C   0  0
    0.3180    2.0410   -0.8970 H   0  0
    0.1370    4.3570    2.1750 C   0  0
    0.1200    5.0130    3.0410 H   0  0
   -0.2710    3.9910   -0.1900 C   0  0
   -0.2750    4.8360    0.9340 C   0  0
   -0.6200    5.8700    0.8690 H   0  0
    3.2410   -3.1410    0.3830 C   0  0
    2.7790   -3.7420    1.1720 H   0  0
    3.1230   -3.6900   -0.5580 H   0  0
    4.7350   -2.9380    0.6860 C   0  0
    4.8550   -2.5810    1.7160 H   0  0
    5.2680   -3.8920    0.6090 H   0  0
    5.3860   -1.9400   -0.1800 N   0  0
    4.6170   -0.7060   -0.4510 C   0  0
    4.6970   -0.0810    0.4450 H   0  0
    5.0730   -0.1560   -1.2810 H   0  0
    3.1450   -0.9710   -0.7730 C   0  0
    3.0530   -1.4630   -1.7480 H   0  0
    2.6210   -0.0190   -0.8400 H   0  0
    6.7720   -1.9550   -0.2970 C   0  0
    7.4920   -2.8710    0.0790 O   0  0
    7.2570   -0.7900   -0.8260 O   0  0
    8.6860   -0.7450   -0.9030 C   0  0
    9.1200   -0.7980    0.1020 H   0  0
    9.0590   -1.5610   -1.5300 H   0  0
    8.9720    0.2070   -1.3580 H   0  0
   -1.5210    3.4760   -2.1640 N   0  3
   -1.9390    3.6730   -3.0630 H   0  0
   -1.6660    2.5270   -1.7810 H   0  0
   -0.8640    4.4050   -1.4820 C   0  0
   -0.6940    5.6410   -1.9420 N   0  0
   -0.1300    6.3040   -1.4230 H   0  0
   -1.0620    5.9430   -2.8370 H   0  0
   -5.6920   -2.0980   -0.3570 C   0  0
   -6.3700   -1.1250    0.4350 C   0  0
   -7.7600   -1.2680    0.6620 C   0  0
   -8.3240   -0.5500    1.2590 H   0  0
   -8.4450   -2.3470    0.1120 C   0  0
   -9.5130   -2.4520    0.2860 H   0  0
   -7.7810   -3.2930   -0.6590 C   0  0
   -8.3310   -4.1280   -1.0830 H   0  0
   -6.4160   -3.1740   -0.8930 C   0  0
   -5.9250   -3.9260   -1.5050 H   0  0
   -4.3170   -1.9580   -0.6120 C   0  0
   -3.7980   -2.6800   -1.2360 H   0  0
   -3.6120   -0.8690   -0.0920 C   0  0
   -4.2670    0.0980    0.6840 C   0  0
   -3.7320    0.9610    1.0640 H   0  0
   -5.6360   -0.0400    0.9520 C   0  0
   -6.1350    0.7160    1.5540 H   0  0
   -1.8910   -0.5840   -0.6420 S   0  0
   -1.4390   -1.7260   -1.4080 O   0  0
   -1.8310    0.7590   -1.2060 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 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 44  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 48 56  2  0
 48 58  1  0
 49 50  2  0
 49 63  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 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_11

> <OBJECTID>
9223372157117202444

> <index>
11

> <pki-trypsin>
7.6989999

> <Group_ID_accl>
2

> <MY_2D_QSAR>
7.68366862120481

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.46068397743846

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.53312787951849e-002

$$$$
ligand_82
  SciTegic09162216423D

 78 82  0  0  1  0            999 V2000
   -1.3830   -0.7260    0.9070 N   0  0
   -1.5850    0.0990    1.4740 H   0  0
    0.1010   -0.8750    0.6520 C   0  0  3  0  0  0
    0.2770   -0.8100   -0.4180 H   0  0
    0.5320   -2.2630    1.1950 C   0  0
    1.5750   -2.9410    0.5040 N   0  0
    0.0780   -2.6650    2.2640 O   0  0
    0.9040    0.2300    1.3920 C   0  0
    1.9710    0.0390    1.2580 H   0  0
    0.7100    0.1430    2.4680 H   0  0
    0.6280    1.6740    0.9600 C   0  0
    0.6310    2.7010    1.9140 C   0  0
    0.7740    2.4630    2.9630 H   0  0
    0.4770    2.0340   -0.3860 C   0  0
    0.5370    1.2630   -1.1460 H   0  0
    0.4910    4.0380    1.5310 C   0  0
    0.5240    4.8190    2.2870 H   0  0
    0.2420    3.3680   -0.7870 C   0  0
    0.2930    4.3760    0.1940 C   0  0
    0.1570    5.4290   -0.0620 H   0  0
    2.0360   -4.1880    1.1150 C   0  0
    2.0180   -4.0890    2.2060 H   0  0
    1.3220   -4.9750    0.8440 H   0  0
    3.4420   -4.5660    0.6710 C   0  0
    4.1590   -3.8200    1.0300 H   0  0
    3.7220   -5.5250    1.1200 H   0  0
    3.5200   -4.6730   -0.8470 C   0  0
    2.8480   -5.4680   -1.1900 H   0  0
    4.5350   -4.9650   -1.1390 H   0  0
    3.1260   -3.3510   -1.5110 C   0  0  3  0  0  0
    2.9920   -3.5240   -2.5850 H   0  0
    1.7750   -2.8200   -0.9690 C   0  0
    1.6590   -1.7820   -1.2790 H   0  0
    0.9510   -3.3780   -1.4320 H   0  0
    4.2920   -2.3570   -1.4270 C   0  0
    5.3690   -2.5300   -1.9920 O   0  0
    4.0160   -1.3290   -0.5520 O   0  0
    5.1640   -0.5420   -0.2100 C   0  0
    5.7400   -1.0810    0.5510 H   0  0
    5.8140   -0.3950   -1.0800 H   0  0
    4.7560    0.8080    0.3200 C   0  0
    4.5580    1.8720   -0.5710 C   0  0
    4.6480    1.7110   -1.6410 H   0  0
    4.2380    3.1410   -0.0980 C   0  0
    4.1050    3.9540   -0.8020 H   0  0
    4.0830    3.3620    1.2680 C   0  0
    3.8230    4.3510    1.6340 H   0  0
    4.2240    2.2990    2.1630 C   0  0
    4.0400    2.4550    3.2230 H   0  0
    4.5670    1.0310    1.6920 C   0  0
    4.6810    0.2150    2.4000 H   0  0
   -0.9980    2.7770   -2.7400 N   0  3
   -1.2840    2.8780   -3.7030 H   0  0
   -1.3130    1.9330   -2.2360 H   0  0
   -0.1750    3.6430   -2.1730 C   0  0
    0.2370    4.7280   -2.8160 N   0  0
    0.9060    5.3570   -2.3850 H   0  0
   -0.0400    4.9120   -3.7710 H   0  0
   -6.4010   -0.9760   -0.1630 C   0  0
   -6.7090    0.2580    0.4830 C   0  0
   -8.0650    0.6100    0.6810 C   0  0
   -8.3540    1.5420    1.1700 H   0  0
   -9.0750   -0.2390    0.2400 C   0  0
  -10.1140    0.0370    0.3940 H   0  0
   -8.7730   -1.4410   -0.3870 C   0  0
   -9.5730   -2.0950   -0.7200 H   0  0
   -7.4470   -1.8100   -0.5880 C   0  0
   -7.2400   -2.7530   -1.0880 H   0  0
   -5.0620   -1.3290   -0.3920 C   0  0
   -4.8220   -2.2570   -0.9040 H   0  0
   -4.0330   -0.4700    0.0090 C   0  0
   -4.3190    0.7390    0.6520 C   0  0
   -3.5180    1.4020    0.9590 H   0  0
   -5.6520    1.0950    0.8900 C   0  0
   -5.8720    2.0350    1.3900 H   0  0
   -2.3250   -0.8370   -0.5190 S   0  0
   -2.2480   -2.2160   -0.9570 O   0  0
   -1.8890    0.2410   -1.3980 O   0  0
  1  2  1  0
  1  3  1  0
  1 76  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
 18 55  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 41 50  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 59 67  2  0
 59 69  1  0
 60 61  2  0
 60 74  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 69 70  1  0
 69 71  2  0
 71 72  1  0
 71 76  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 76 77  2  0
 76 78  2  0
M  CHG  1  52   1
M  END
> <Name>
ligand_82

> <OBJECTID>
9223372161412169740

> <index>
83

> <pki-trypsin>
6.796

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.78036940868956

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.05420233742447

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.56305913104449e-002

$$$$
ligand_41
  SciTegic09162216423D

 79 83  0  0  1  0            999 V2000
   -1.9570   -0.4230    0.6490 N   0  0
   -2.1280    0.2430    1.4070 H   0  0
   -0.5090   -0.4540    0.1650 C   0  0  3  0  0  0
   -0.5070   -0.1640   -0.8850 H   0  0
    0.0320   -1.9200    0.2700 C   0  0
    1.1120   -2.2800   -0.5790 N   0  0
   -0.3820   -2.6760    1.1400 O   0  0
    0.3870    0.5080    0.9930 C   0  0
    1.4370    0.3490    0.7320 H   0  0
    0.2930    0.2350    2.0510 H   0  0
    0.1070    2.0070    0.8490 C   0  0
    0.3930    2.8530    1.9230 C   0  0
    0.7760    2.4370    2.8500 H   0  0
   -0.3440    2.5970   -0.3440 C   0  0
   -0.5130    1.9690   -1.2120 H   0  0
    0.2120    4.2300    1.8190 C   0  0
    0.4580    4.8670    2.6620 H   0  0
   -0.6280    3.9810   -0.4430 C   0  0
   -0.3030    4.7950    0.6560 C   0  0
   -0.4690    5.8740    0.6380 H   0  0
    1.4630   -3.7020   -0.6650 C   0  0
    1.1410   -4.2300    0.2380 H   0  0
    0.8960   -4.1240   -1.5030 H   0  0
    2.9590   -3.9300   -0.8780 C   0  0
    3.4880   -3.7980    0.0680 H   0  0
    3.1250   -4.9760   -1.1550 H   0  0
    3.5720   -3.0230   -1.9570 C   0  0
    4.6640   -3.0450   -1.8720 H   0  0
    3.3310   -3.4590   -2.9320 H   0  0
    3.0620   -1.5620   -1.9520 C   0  0  3  0  0  0
    3.2770   -1.1520   -2.9460 H   0  0
    1.5580   -1.4760   -1.7250 C   0  0
    1.0180   -1.8420   -2.6060 H   0  0
    1.2850   -0.4290   -1.5970 H   0  0
    3.7780   -0.6100   -0.9840 C   0  0
    3.8720    0.5840   -1.2360 O   0  0
    4.0380   -1.1370    0.2640 N   0  0
    3.5160   -1.9520    0.5500 H   0  0
    4.6520   -0.3420    1.3070 C   0  0
    6.1560   -0.2620    1.1530 C   0  0
    4.2090    0.6610    1.3030 H   0  0
    4.4020   -0.8060    2.2670 H   0  0
    6.9900   -1.2950    1.6180 C   0  0
    6.5740   -2.1680    2.1090 H   0  0
    8.3740   -1.2100    1.4650 C   0  0
    9.0090   -2.0110    1.8300 H   0  0
    8.9450   -0.1010    0.8460 C   0  0
   10.0250   -0.0350    0.7310 H   0  0
    8.1310    0.9250    0.3730 C   0  0
    8.5740    1.7880   -0.1130 H   0  0
    6.7470    0.8450    0.5210 C   0  0
    6.1240    1.6490    0.1380 H   0  0
   -2.2840    3.7090   -2.1420 N   0  3
   -2.8540    3.9960   -2.9250 H   0  0
   -2.4520    2.7650   -1.7560 H   0  0
   -1.3670    4.5070   -1.6100 C   0  0
   -1.1110    5.7240   -2.0810 N   0  0
   -0.3670    6.2770   -1.6740 H   0  0
   -1.5970    6.1130   -2.8820 H   0  0
   -6.9500   -1.4020    0.1370 C   0  0
   -7.3910   -0.3810    1.0320 C   0  0
   -8.7380   -0.3670    1.4560 C   0  0
   -9.1170    0.3950    2.1380 H   0  0
   -9.6200   -1.3380    0.9970 C   0  0
  -10.6570   -1.3210    1.3240 H   0  0
   -9.1940   -2.3320    0.1260 C   0  0
   -9.8970   -3.0820   -0.2250 H   0  0
   -7.8700   -2.3670   -0.3030 C   0  0
   -7.5650   -3.1520   -0.9900 H   0  0
   -5.6150   -1.4100   -0.3090 C   0  0
   -5.2790   -2.1490   -1.0320 H   0  0
   -4.7210   -0.4330    0.1430 C   0  0
   -5.1520    0.5820    1.0050 C   0  0
   -4.4770    1.3800    1.3020 H   0  0
   -6.4760    0.6010    1.4500 C   0  0
   -6.8000    1.4040    2.1070 H   0  0
   -3.0800   -0.2630   -0.6380 S   0  0
   -2.8030   -1.3720   -1.5270 O   0  0
   -2.9910    1.1100   -1.1240 O   0  0
  1  2  1  0
  1  3  1  0
  1 77  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
 18 56  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 51  2  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 60 61  1  0
 60 68  2  0
 60 70  1  0
 61 62  2  0
 61 75  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 72 77  1  0
 73 74  1  0
 73 75  2  0
 75 76  1  0
 77 78  2  0
 77 79  2  0
M  CHG  1  53   1
M  END
> <Name>
ligand_41

> <OBJECTID>
9223372165707137036

> <index>
42

> <pki-trypsin>
6.921

> <Group_ID_accl>
1

> <MY_2D_QSAR>
6.67033553514306

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.57072728330859

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.250664464856944

$$$$
ligand_28
  SciTegic09162216423D

 57 59  0  0  1  0            999 V2000
   -0.0430   -0.9190    0.9400 N   0  0
   -0.0950   -0.1810    1.6500 H   0  0
    1.3880   -1.3800    0.6810 C   0  0  3  0  0  0
    1.6030   -1.2500   -0.3810 H   0  0
    1.4650   -2.8910    1.0330 C   0  0
    0.7800   -3.3880    1.9200 O   0  0
    2.4020   -0.6030    1.5680 C   0  0
    3.3990   -1.0440    1.4560 H   0  0
    2.1210   -0.7530    2.6170 H   0  0
    2.5480    0.9000    1.3190 C   0  0
    2.9020    1.7360    2.3840 C   0  0
    3.0320    1.3190    3.3780 H   0  0
    2.4330    1.4800    0.0450 C   0  0
    2.2260    0.8410   -0.8070 H   0  0
    3.1010    3.1010    2.1910 C   0  0
    3.3770    3.7260    3.0360 H   0  0
    2.5450    2.8750   -0.1620 C   0  0
    2.9200    3.6730    0.9340 C   0  0
    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
    4.4300   -5.0310   -0.6160 H   0  0
    2.3400   -3.7000   -1.8470 C   0  0
    2.1390   -4.7740   -1.7720 H   0  0
    1.3720   -3.1950   -1.8330 H   0  0
    2.8200   -3.5000   -2.8110 H   0  0
    1.1430    2.8890   -2.0930 N   0  3
    0.8140    3.2290   -2.9860 H   0  0
    0.6080    2.1150   -1.6650 H   0  0
    2.1590    3.4630   -1.4620 C   0  0
    2.8410    4.4890   -1.9650 N   0  0
    3.6450    4.8530   -1.4670 H   0  0
    2.6290    4.9020   -2.8670 H   0  0
   -4.9800   -0.4070   -0.0960 C   0  0
   -5.1860    0.7900    0.6520 C   0  0
   -6.5030    1.2380    0.8910 C   0  0
   -6.7070    2.1490    1.4550 H   0  0
   -7.5810    0.5150    0.3940 C   0  0
   -8.5930    0.8670    0.5760 H   0  0
   -7.3820   -0.6520   -0.3320 C   0  0
   -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
   -4.0670    1.5060    1.1130 C   0  0
   -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
   -0.3260    0.6810   -1.0340 O   0  0
  1  2  1  0
  1  3  1  0
  1 55  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
 15 18  2  0
 17 18  1  0
 17 34  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 27  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 38 39  1  0
 38 46  2  0
 38 48  1  0
 39 40  2  0
 39 53  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 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

> <Group_ID_accl>
2

> <MY_2D_QSAR>
5.99433847301663

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.06319655320906

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.140338373016634

$$$$
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
    2.7110   -0.1010   -1.1770 C   0  0
    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
    0.9500   -1.1840   -0.6540 H   0  0
    4.7950   -1.2200   -0.6950 C   0  0
    5.8780   -1.2190   -0.7100 H   0  0
    2.7010   -2.2350   -0.0220 C   0  0
    4.1090   -2.2660   -0.0750 C   0  0
    4.6820   -3.0760    0.3810 H   0  0
    2.1880    3.4900    0.5840 N   0  0
    2.8670    2.8370    0.9670 H   0  0
    2.3650    4.8990    0.8380 C   0  0
    1.8690    5.1470    1.7810 H   0  0
    3.4360    5.1060    0.9140 H   0  0
    1.9250    5.4840    0.0240 H   0  0
    0.7620   -3.5470    0.4830 N   0  3
    0.0990   -3.9440    1.1370 H   0  0
    0.4660   -3.4610   -0.4820 H   0  0
    1.9150   -3.0650    0.8860 C   0  0
    2.3010   -3.2010    2.1350 N   0  0
    3.1610   -2.7710    2.4590 H   0  0
    1.7500   -3.7240    2.8030 H   0  0
   -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
  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
 17 29  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 41  2  0
 33 47  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 43  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 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

> <Group_ID_accl>
2

> <MY_2D_QSAR>
4.33699989996742

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.2463786142542

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
3.25828253266991e-011

$$$$
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
    6.6840    0.9880   -1.0910 C   0  0
    7.1380    1.7840   -1.6770 H   0  0
    5.3070    0.7870   -1.1250 C   0  0
    4.6900    1.4230   -1.7500 H   0  0
    3.4370   -3.1260   -1.1920 O   0  0
    3.7650   -4.2080   -2.0800 C   0  0
    4.6750   -4.7130   -1.7400 H   0  0
    2.9300   -4.9120   -2.1430 H   0  0
    3.9470   -3.7890   -3.0730 H   0  0
   -1.8750    3.3750   -2.3640 N   0  3
   -2.1870    3.4440   -3.3240 H   0  0
   -1.9240    2.4440   -1.9230 H   0  0
   -1.5000    4.4470   -1.6800 C   0  0
   -1.4770    5.6590   -2.2200 N   0  0
   -1.1060    6.4470   -1.7010 H   0  0
   -1.7580    5.8180   -3.1790 H   0  0
   -5.5160   -2.2910   -0.2360 C   0  0
   -6.2710   -1.3120    0.4770 C   0  0
   -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
 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 49  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 31  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 33  2  0
 27 28  1  0
 27 39  2  0
 28 29  1  0
 28 30  1  0
 31 32  2  0
 31 41  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 53 54  1  0
 53 61  2  0
 53 63  1  0
 54 55  2  0
 54 68  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 65 70  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
 70 71  2  0
 70 72  2  0
M  CHG  1  46   1
M  END
> <Name>
ligand_36

> <OBJECTID>
9223372178592038924

> <index>
36

> <pki-trypsin>
5.921

> <Group_ID_accl>
2

> <MY_2D_QSAR>
5.92099999872853

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.23206833824822

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.27147092854329e-009

$$$$
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
    0.1170    0.3230   -0.4270 H   0  0
    0.9170   -1.1490    0.9310 C   0  0
    2.2730   -1.1260    0.4710 N   0  0
    0.5030   -2.0760    1.6170 O   0  0
    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
    4.5240   -2.1710    0.8240 C   0  0
    4.6900   -1.6690    1.7850 H   0  0
    4.9950   -3.1560    0.8880 H   0  0
    5.1100   -1.3480   -0.2700 N   0  0
    6.5480   -1.3880   -0.3110 C   0  0
    4.4440   -0.0250   -0.4000 C   0  0
    4.6710    0.5890    0.4810 H   0  0
    4.8090    0.5050   -1.2880 H   0  0
    2.8730   -0.1810   -0.5150 C   0  0
    2.6210   -0.5760   -1.5040 H   0  0
    2.3940    0.7960   -0.4320 H   0  0
    7.1970   -2.6270   -0.4490 C   0  0
    6.6120   -3.5360   -0.5340 H   0  0
    8.5880   -2.7170   -0.5210 C   0  0
    9.0640   -3.6860   -0.6340 H   0  0
    9.3620   -1.5650   -0.4650 C   0  0
   10.4440   -1.6340   -0.5260 H   0  0
    8.7460   -0.3240   -0.3430 C   0  0
    9.3510    0.5760   -0.3050 H   0  0
    7.3550   -0.2330   -0.2750 C   0  0
    6.9170    0.7520   -0.1790 H   0  0
   -2.4270    3.4400   -2.3130 N   0  3
   -2.8610    3.5240   -3.2200 H   0  0
   -2.4580    2.5060   -1.8720 H   0  0
   -1.9270    4.4930   -1.6780 C   0  0
   -1.9310    5.7190   -2.2000 N   0  0
   -1.4950    6.4850   -1.7000 H   0  0
   -2.3160    5.9220   -3.1160 H   0  0
   -5.8570   -2.6640   -0.3490 C   0  0
   -6.7380   -1.7720    0.3330 C   0  0
   -8.0870   -2.1450    0.5100 C   0  0
   -8.7980   -1.4990    1.0260 H   0  0
   -8.5400   -3.3650    0.0170 C   0  0
   -9.5800   -3.6480    0.1580 H   0  0
   -7.6830   -4.2270   -0.6540 C   0  0
   -8.0570   -5.1710   -1.0370 H   0  0
   -6.3490   -3.8830   -0.8370 C   0  0
   -5.7020   -4.5740   -1.3710 H   0  0
   -4.5170   -2.2980   -0.5450 C   0  0
   -3.8440   -2.9500   -1.0970 H   0  0
   -4.0510   -1.0690   -0.0760 C   0  0
   -4.9090   -0.1760    0.5780 C   0  0
   -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
  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
 18 48  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 28 35  1  0
 28 43  2  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 52 53  1  0
 52 60  2  0
 52 62  1  0
 53 54  2  0
 53 67  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 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_83

> <OBJECTID>
9223372182887006220

> <index>
84

> <pki-trypsin>
7.5689998

> <Group_ID_accl>
4

> <MY_2D_QSAR>
7.48411312315577

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.70980570964113

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
8.48866768442269e-002

$$$$
ligand_35
  SciTegic09162216423D

 71 73  0  0  1  0            999 V2000
   -1.3240    0.0840    0.3770 N   0  3
   -1.5880   -0.4490    1.2110 H   0  0
    0.1270    0.4990    0.4150 C   0  0  3  0  0  0
    0.4050    0.8850   -0.5730 H   0  0
    0.9820   -0.7490    0.7630 C   0  0
    0.4920   -1.6450    1.4400 O   0  0
    0.3160    1.5930    1.4970 C   0  0
    1.3580    1.6220    1.8330 H   0  0
   -0.2810    1.3640    2.3880 H   0  0
   -0.0830    2.9690    0.9880 C   0  0
    0.8510    4.0120    0.9290 C   0  0
    1.8700    3.8570    1.2770 H   0  0
   -1.3820    3.2080    0.5230 C   0  0
   -2.1250    2.4180    0.5840 H   0  0
    0.4900    5.2530    0.4050 C   0  0
    1.2260    6.0520    0.3560 H   0  0
   -1.7410    4.4270   -0.0660 C   0  0
   -0.7940    5.4600   -0.0990 C   0  0
   -1.0330    6.4140   -0.5610 H   0  0
   -3.8480    5.5320   -0.4130 N   0  3
   -3.5760    6.2260    0.2750 H   0  0
   -4.7690    5.6140   -0.8200 H   0  0
   -3.0390    4.5460   -0.7290 C   0  0
   -3.3790    3.6020   -1.5850 N   0  0
   -2.7410    2.8320   -1.7920 H   0  0
   -4.2840    3.5820   -2.0350 H   0  0
    5.0630   -0.9800   -0.8470 C   0  0
    5.1220   -0.9260   -1.9400 H   0  0
    4.4620    0.3470   -0.3330 C   0  0
    4.7480    0.5160    0.7130 H   0  0
    4.8690    1.1850   -0.9090 H   0  0
    2.9410    0.3520   -0.4390 C   0  0
    2.5590    1.3200   -0.1090 H   0  0
    2.6260    0.2040   -1.4780 H   0  0
    2.3370   -0.7200    0.3630 N   0  0
    3.1810   -1.8790    0.6600 C   0  0
    3.7270   -1.6560    1.5840 H   0  0
    2.5540   -2.7550    0.8540 H   0  0
    4.1630   -2.1860   -0.4750 C   0  0
    3.5820   -2.4680   -1.3610 H   0  0
    4.7580   -3.0650   -0.2070 H   0  0
    6.5160   -1.1880   -0.3750 C   0  0
    7.1100   -2.2590   -0.4280 O   0  0
    7.1160    0.0150   -0.1000 O   0  0
    8.5050   -0.1000    0.2290 C   0  0
    8.6360   -0.7500    1.1010 H   0  0
    9.0650   -0.4840   -0.6300 H   0  0
    8.8800    0.8970    0.4760 H   0  0
   -2.9900   -1.9470   -0.4650 C   0  0
   -4.2390   -1.5680    0.1210 C   0  0
   -5.0880   -2.5720    0.6030 C   0  0
   -6.0500   -2.3180    1.0440 H   0  0
   -4.7250   -3.9110    0.5350 C   0  0
   -3.5210   -4.2850   -0.0520 C   0  0
   -3.2780   -5.3430   -0.1190 H   0  0
   -2.6240   -3.3290   -0.5410 C   0  0
   -1.8410   -0.6270   -1.0760 S   0  0
   -0.6990   -1.2350   -1.7220 O   0  0
   -2.6200    0.3830   -1.7660 O   0  0
   -4.7140   -0.1370    0.2160 C   0  0
   -3.9520    0.5040    0.6670 H   0  0
   -4.9810    0.2410   -0.7750 H   0  0
   -5.6040   -0.0610    0.8490 H   0  0
   -5.6700   -4.9610    1.0240 C   0  0
   -6.2590   -4.5900    1.8700 H   0  0
   -6.3510   -5.2540    0.2190 H   0  0
   -5.1250   -5.8460    1.3670 H   0  0
   -1.3260   -3.8360   -1.1240 C   0  0
   -0.4720   -3.4180   -0.5840 H   0  0
   -1.2540   -4.9250   -1.0370 H   0  0
   -1.2660   -3.5950   -2.1890 H   0  0
  1  2  1  0
  1  3  1  0
  1 57  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 39  1  0
 27 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 49 50  1  0
 49 56  2  0
 49 57  1  0
 50 51  2  0
 50 60  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 64  1  0
 54 55  1  0
 54 56  1  0
 56 68  1  0
 57 58  2  0
 57 59  2  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 64 65  1  0
 64 66  1  0
 64 67  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_35

> <OBJECTID>
9223372187181973516

> <index>
35

> <pki-trypsin>
6.0040002

> <Group_ID_accl>
4

> <MY_2D_QSAR>
5.87460330571542

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.61267884960109

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.12939689428458

$$$$
ligand_64
  SciTegic09162216423D

 58 60  0  0  1  0            999 V2000
   -0.0440   -0.9270    0.8940 N   0  0
   -0.1760   -0.1950    1.5970 H   0  0
    1.4160   -1.2670    0.6970 C   0  0  3  0  0  0
    1.6740   -1.1380   -0.3560 H   0  0
    1.5940   -2.7570    1.0890 C   0  0
    2.6650   -3.4330    0.5380 N   0  0
    2.7380   -4.3930    0.8550 H   0  0
    0.9400   -3.2900    1.9730 O   0  0
    2.3260   -0.3830    1.6000 C   0  0
    3.3670   -0.7080    1.5010 H   0  0
    2.0520   -0.5640    2.6470 H   0  0
    2.2860    1.1260    1.3420 C   0  0
    2.3970    2.0170    2.4200 C   0  0
    2.4670    1.6310    3.4330 H   0  0
    2.2380    1.6680    0.0490 C   0  0
    2.2190    0.9950   -0.8060 H   0  0
    2.4320    3.3990    2.2170 C   0  0
    2.5400    4.0720    3.0700 H   0  0
    2.1870    3.0620   -0.1780 C   0  0
    2.3170    3.9220    0.9300 C   0  0
    2.3100    5.0070    0.8090 H   0  0
    3.4620   -3.0480   -0.6260 C   0  0
    3.6240   -1.9660   -0.6010 H   0  0
    4.8230   -3.7370   -0.5670 C   0  0
    5.4490   -3.4390   -1.4140 H   0  0
    5.3510   -3.4700    0.3560 H   0  0
    4.7170   -4.8270   -0.5860 H   0  0
    2.7360   -3.4200   -1.9190 C   0  0
    2.5580   -4.5000   -1.9730 H   0  0
    1.7640   -2.9230   -1.9810 H   0  0
    3.3230   -3.1260   -2.7950 H   0  0
    0.9860    2.8810   -2.2260 N   0  3
    0.7160    3.1580   -3.1600 H   0  0
    0.4930    2.0690   -1.8140 H   0  0
    1.8770    3.5710   -1.5270 C   0  0
    2.5120    4.6360   -2.0130 N   0  0
    3.2370    5.0920   -1.4680 H   0  0
    2.3550    4.9820   -2.9540 H   0  0
   -4.9770   -0.4970   -0.1730 C   0  0
   -5.1690    0.6820    0.6130 C   0  0
   -6.4880    1.1170    0.8930 C   0  0
   -6.6910    2.0100    1.4880 H   0  0
   -7.5740    0.3980    0.4050 C   0  0
   -8.5840    0.7350    0.6230 H   0  0
   -7.3850   -0.7480   -0.3580 C   0  0
   -8.2450   -1.2950   -0.7330 H   0  0
   -6.0990   -1.1950   -0.6470 C   0  0
   -5.9830   -2.0900   -1.2540 H   0  0
   -3.6730   -0.9330   -0.4760 C   0  0
   -3.5130   -1.8130   -1.0950 H   0  0
   -2.5710   -0.2190    0.0040 C   0  0
   -2.7470    0.9280    0.7830 C   0  0
   -1.8850    1.4750    1.1520 H   0  0
   -4.0350    1.3780    1.0790 C   0  0
   -4.1500    2.2780    1.6790 H   0  0
   -0.8900   -0.6480   -0.5630 S   0  0
   -0.9320   -1.8970   -1.2930 O   0  0
   -0.3390    0.5570   -1.1760 O   0  0
  1  2  1  0
  1  3  1  0
  1 56  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
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 17 20  2  0
 19 20  1  0
 19 35  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 28  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 39 40  1  0
 39 47  2  0
 39 49  1  0
 40 41  2  0
 40 54  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 56  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 56 57  2  0
 56 58  2  0
M  CHG  1  32   1
M  END
> <Name>
ligand_64

> <OBJECTID>
9223372191476940812

> <index>
64

> <pki-trypsin>
4.796

> <Group_ID_accl>
1

> <MY_2D_QSAR>
4.89859441133463

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.44261652008446

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.102594411334631

$$$$
ligand_63
  SciTegic09162216423D

 52 54  0  0  1  0            999 V2000
    0.1810   -1.4500    0.5650 N   0  0
    0.2230   -0.8120    1.3640 H   0  0
    1.5440   -2.0170    0.2020 C   0  0  3  0  0  0
    1.7690   -1.7920   -0.8440 H   0  0
    1.4720   -3.5550    0.3750 C   0  0
    2.3790   -4.3150   -0.3390 N   0  0
    2.3150   -5.3120   -0.1610 H   0  0
    0.7760   -4.0880    1.2270 O   0  0
    2.6540   -1.4630    1.1420 C   0  0
    3.5990   -1.9790    0.9390 H   0  0
    2.3880   -1.7190    2.1740 H   0  0
    2.9360    0.0380    1.0760 C   0  0
    3.3800    0.6950    2.2270 C   0  0
    3.4770    0.1480    3.1600 H   0  0
    2.8690    0.7770   -0.1150 C   0  0
    2.5960    0.2700   -1.0350 H   0  0
    3.7140    2.0470    2.1980 C   0  0
    4.0610    2.5320    3.1070 H   0  0
    3.1230    2.1670   -0.1530 C   0  0
    3.5820    2.7850    1.0240 C   0  0
    3.8190    3.8500    1.0540 H   0  0
    3.1510   -3.8820   -1.4860 C   0  0
    2.4690   -3.6310   -2.3030 H   0  0
    3.7510   -3.0070   -1.2190 H   0  0
    3.8100   -4.7000   -1.7890 H   0  0
    1.7190    2.5590   -2.0400 N   0  3
    1.4210    3.0420   -2.8760 H   0  0
    1.1110    1.7930   -1.7000 H   0  0
    2.7920    2.9440   -1.3640 C   0  0
    3.5690    3.9510   -1.7530 N   0  0
    4.4140    4.1710   -1.2390 H   0  0
    3.3870    4.4900   -2.5930 H   0  0
   -4.6750   -0.1680   -0.1820 C   0  0
   -4.6830    0.9240    0.7340 C   0  0
   -5.9150    1.5240    1.0790 C   0  0
   -5.9700    2.3660    1.7700 H   0  0
   -7.0970    1.0440    0.5250 C   0  0
   -8.0410    1.5100    0.7910 H   0  0
   -7.0880   -0.0260   -0.3600 C   0  0
   -8.0210   -0.3890   -0.7810 H   0  0
   -5.8880   -0.6320   -0.7140 C   0  0
   -5.9100   -1.4600   -1.4180 H   0  0
   -3.4540   -0.7430   -0.5650 C   0  0
   -3.4320   -1.5400   -1.3030 H   0  0
   -2.2510   -0.2520   -0.0460 C   0  0
   -2.2460    0.8110    0.8620 C   0  0
   -1.3080    1.2020    1.2430 H   0  0
   -3.4580    1.3880    1.2530 C   0  0
   -3.4450    2.2260    1.9470 H   0  0
   -0.6720   -0.8110   -0.7660 S   0  0
   -0.9310   -1.8980   -1.6870 O   0  0
    0.0340    0.3870   -1.2090 O   0  0
  1  2  1  0
  1  3  1  0
  1 50  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
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 17 20  2  0
 19 20  1  0
 19 29  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 41  2  0
 33 43  1  0
 34 35  2  0
 34 48  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 50  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 50 51  2  0
 50 52  2  0
M  CHG  1  26   1
M  END
> <Name>
ligand_63

> <OBJECTID>
9223372195771908108

> <index>
63

> <pki-trypsin>
4.6020002

> <Group_ID_accl>
4

> <MY_2D_QSAR>
4.63929806554325

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.94810430304324

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-3.72978655432492e-002

$$$$
ligand_76
  SciTegic09162216423D

 65 68  0  0  1  0            999 V2000
   -0.5980   -0.3540    0.9300 N   0  0
   -0.7210   -1.2730    1.4000 H   0  0
    0.9230   -0.2300    0.6250 C   0  0  3  0  0  0
    1.0840    0.0080   -0.4300 H   0  0
    1.5260   -1.6540    0.8820 C   0  0
    2.8280   -1.9790    0.4020 N   0  0
    0.8500   -2.4600    1.5100 O   0  0
    1.5840    0.8190    1.5590 C   0  0
    2.6720    0.7010    1.5400 H   0  0
    1.2770    0.6000    2.5890 H   0  0
    1.2890    2.2910    1.2670 C   0  0
    1.3140    3.2060    2.3240 C   0  0
    1.5060    2.8650    3.3380 H   0  0
    1.0490    2.7900   -0.0270 C   0  0
    1.0920    2.1050   -0.8680 H   0  0
    1.0770    4.5600    2.1040 C   0  0
    1.1040    5.2510    2.9420 H   0  0
    0.6930    4.1450   -0.2580 C   0  0
    0.7610    5.0300    0.8320 C   0  0
    0.5310    6.0910    0.7190 H   0  0
    3.2080   -3.3940    0.5030 C   0  0
    2.6910   -3.8610    1.3470 H   0  0
    2.8550   -3.8940   -0.4050 H   0  0
    4.7180   -3.5920    0.6870 C   0  0
    5.0550   -3.1500    1.6310 H   0  0
    4.9850   -4.6530    0.6860 H   0  0
    5.5270   -2.9150   -0.4200 N   0  3
    6.5150   -2.9720   -0.1360 H   0  0
    5.1800   -1.4260   -0.4880 C   0  0
    5.5810   -0.9800    0.4280 H   0  0
    5.7050   -0.9960   -1.3470 H   0  0
    3.6200   -1.1850   -0.5730 C   0  0
    3.2550   -1.4580   -1.5690 H   0  0
    3.4070   -0.1240   -0.4420 H   0  0
    5.4410   -3.6290   -1.7540 C   0  0
    5.7440   -4.6700   -1.6000 H   0  0
    4.4140   -3.5700   -2.1240 H   0  0
    6.1310   -3.1340   -2.4440 H   0  0
   -0.6610    3.6920   -2.1790 N   0  3
   -1.0990    3.9140   -3.0640 H   0  0
   -0.9210    2.7960   -1.7360 H   0  0
    0.1270    4.5630   -1.5620 C   0  0
    0.4260    5.7440   -2.0810 N   0  0
    1.0660    6.3670   -1.6010 H   0  0
    0.0690    6.0470   -2.9790 H   0  0
   -5.4070   -1.4270   -0.1760 C   0  0
   -6.0280   -0.3530    0.5240 C   0  0
   -7.4260   -0.3730    0.6970 C   0  0
   -7.9480    0.4250    1.2260 H   0  0
   -8.1740   -1.4250    0.1800 C   0  0
   -9.2530   -1.4310    0.3070 H   0  0
   -7.5640   -2.4760   -0.4930 C   0  0
   -8.1630   -3.2930   -0.8830 H   0  0
   -6.1880   -2.4780   -0.6720 C   0  0
   -5.7280   -3.3020   -1.2110 H   0  0
   -4.0260   -1.4090   -0.3920 C   0  0
   -3.5510   -2.1890   -0.9800 H   0  0
   -3.2600   -0.3520    0.0910 C   0  0
   -3.8510    0.7140    0.7790 C   0  0
   -3.2530    1.5600    1.1100 H   0  0
   -5.2320    0.7060    0.9990 C   0  0
   -5.6880    1.5480    1.5150 H   0  0
   -1.5490   -0.2170   -0.4780 S   0  0
   -1.2220   -1.3840   -1.2720 O   0  0
   -1.3700    1.1230   -1.0280 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
 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 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.14705652473868

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.43891823830204

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.261056324738679

$$$$
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
    3.4570   -2.3520   -1.7140 C   0  0  3  0  0  0
    3.4930   -2.2190   -2.8010 H   0  0
    2.0770   -1.8410   -1.2400 C   0  0
    1.3060   -2.1640   -1.9470 H   0  0
    2.0890   -0.7500   -1.2540 H   0  0
    4.6330   -1.5300   -1.1860 C   0  0
    5.7520   -1.5530   -1.6950 O   0  0
    4.3040   -0.8810   -0.0180 O   0  0
    5.3790   -0.1600    0.6060 C   0  0
    6.0410    0.2690   -0.1550 H   0  0
    6.1590   -1.1180    1.5070 C   0  0
    6.5970   -1.9320    0.9220 H   0  0
    6.9660   -0.5960    2.0300 H   0  0
    5.4990   -1.5780    2.2500 H   0  0
    4.7860    0.9770    1.4250 C   0  0
    4.1860    1.6350    0.7880 H   0  0
    4.1290    0.5920    2.2120 H   0  0
    5.5740    1.5740    1.8950 H   0  0
   -1.1620    3.7880   -2.3240 N   0  3
   -1.6020    4.0240   -3.2020 H   0  0
   -1.4820    2.9120   -1.8740 H   0  0
   -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
   -5.9660   -1.4170   -0.2200 C   0  0
   -6.6570   -0.3120    0.3630 C   0  0
   -8.0450   -0.4290    0.6220 C   0  0
   -8.6250    0.3810    1.0710 H   0  0
   -8.7110   -1.6100    0.3040 C   0  0
   -9.7790   -1.6970    0.5050 H   0  0
   -8.0330   -2.6840   -0.2600 C   0  0
   -8.5700   -3.5990   -0.4970 H   0  0
   -6.6680   -2.5900   -0.5200 C   0  0
   -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
 18 51  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 44  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 55 56  1  0
 55 63  2  0
 55 65  1  0
 56 57  2  0
 56 70  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 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

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.68469499759786

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.46505007323703

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.317694897597864

$$$$
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
    4.5120   -2.0980   -1.3570 C   0  0  3  0  0  0
    4.5040   -2.1890   -2.4480 H   0  0
    3.0450   -1.9080   -0.9170 C   0  0
    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
   -0.4390    3.4480   -2.1980 N   0  3
   -0.7940    3.6630   -3.1200 H   0  0
   -0.6950    2.5310   -1.7930 H   0  0
    0.3500    4.2860   -1.5400 C   0  0
    0.7140    5.4580   -2.0400 N   0  0
    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
  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
 18 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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  1  39   1
M  END
> <Name>
ligand_55

> <OBJECTID>
9223372208656809996

> <index>
55

> <pki-trypsin>
6.3569999

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.23013670783205

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
4.89069333124321

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.126863192167953

$$$$
ligand_60
  SciTegic09162216423D

 62 65  0  0  1  0            999 V2000
   -0.3450   -0.6000    0.9910 N   0  0
   -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
    4.4150   -4.2470   -0.0550 C   0  0
    5.3410   -3.7350    0.2280 H   0  0
    4.6190   -5.3200   -0.1110 H   0  0
    3.8910   -3.6830   -1.3610 C   0  0
    4.6920   -3.4870   -2.0820 H   0  0
    3.2100   -4.4120   -1.8150 H   0  0
    3.1000   -2.4420   -0.9400 C   0  0  3  0  0  0
    2.1870   -2.3760   -1.5430 H   0  0
    3.8900   -1.1210   -1.1660 C   0  0
    3.4000   -0.0050   -1.2300 O   0  0
    5.2290   -1.2700   -1.1490 O   0  0
    5.6130   -0.3820   -1.3170 H   0  0
    0.2840    3.3370   -2.1340 N   0  3
   -0.0450    3.5670   -3.0610 H   0  0
   -0.1240    2.4980   -1.6860 H   0  0
    1.2410    4.0320   -1.5260 C   0  0
    1.8460    5.0630   -2.0980 N   0  0
    2.4970    5.6470   -1.5840 H   0  0
    1.6160    5.3620   -3.0380 H   0  0
   -5.2420   -0.9890   -0.3110 C   0  0
   -5.6810    0.1690    0.4020 C   0  0
   -7.0660    0.3970    0.5570 C   0  0
   -7.4490    1.2690    1.0890 H   0  0
   -7.9810   -0.5030    0.0230 C   0  0
   -9.0450   -0.3230    0.1440 H   0  0
   -7.5540   -1.6340   -0.6640 C   0  0
   -8.2830   -2.3260   -1.0740 H   0  0
   -6.1940   -1.8790   -0.8310 C   0  0
   -5.8870   -2.7650   -1.3810 H   0  0
   -3.8690   -1.2070   -0.5090 C   0  0
   -3.5260   -2.0560   -1.0930 H   0  0
   -2.9370   -0.3040    0.0110 C   0  0
   -3.3540    0.8360    0.7050 C   0  0
   -2.6200    1.5590    1.0560 H   0  0
   -4.7200    1.0660    0.9070 C   0  0
   -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
   -0.8140    0.8630   -1.0380 O   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
  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
 16 19  2  0
 18 19  1  0
 18 39  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 51  2  0
 43 53  1  0
 44 45  2  0
 44 58  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 60 61  2  0
 60 62  2  0
M  CHG  1  36   1
M  END
> <Name>
ligand_60

> <OBJECTID>
9223372212951777292

> <index>
60

> <pki-trypsin>
4.796

> <Group_ID_accl>
1

> <MY_2D_QSAR>
4.95934335335344

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.74264419863066

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.163343353353439

$$$$
ligand_66
  SciTegic09162216423D

 48 49  0  0  1  0            999 V2000
   -1.2830   -3.8740   -1.4710 N   0  3
   -2.0850   -4.0510   -2.0800 H   0  0
   -1.4350   -4.4680   -0.6530 H   0  0
   -1.2840   -2.4740   -1.0200 C   0  0  3  0  0  0
   -0.9480   -1.8380   -1.8440 H   0  0
   -0.2940   -2.3610    0.1870 C   0  0
   -0.5620   -2.8640    1.2690 O   0  0
   -2.7110   -2.0440   -0.6050 C   0  0
   -3.1520   -2.7880    0.0700 H   0  0
   -3.3640   -2.0130   -1.4850 H   0  0
   -2.7370   -0.6890    0.0750 C   0  0
   -2.7520   -0.6340    1.4730 C   0  0
   -2.7780   -1.5490    2.0590 H   0  0
   -2.6800    0.5090   -0.6580 C   0  0
   -2.6880    0.4730   -1.7450 H   0  0
   -2.6790    0.5810    2.1310 C   0  0
   -2.6570    0.5970    3.2150 H   0  0
   -2.6370    1.7510    0.0050 C   0  0
   -2.6230    1.7630    1.4060 C   0  0
   -2.5690    2.7050    1.9470 H   0  0
   -3.6920    3.8270   -0.5230 N   0  3
   -4.4400    3.5790    0.1170 H   0  0
   -3.7730    4.7090   -1.0120 H   0  0
   -2.6790    3.0140   -0.7290 C   0  0
   -1.7380    3.3170   -1.5960 N   0  0
   -0.9490    2.6910   -1.7260 H   0  0
   -1.7350    4.2030   -2.0920 H   0  0
    3.0020    0.2580    0.0090 N   0  0
    2.4390   -0.1190    1.3410 C   0  0
    3.0070   -0.9640    1.7480 H   0  0
    2.5100    0.7180    2.0420 H   0  0
    0.9770   -0.5040    1.1560 C   0  0
    0.5700   -0.8990    2.0920 H   0  0
    0.3970    0.3910    0.9030 H   0  0
    0.7610   -1.4610    0.0560 N   0  0
    1.4750   -1.2220   -1.2080 C   0  0
    1.3910   -2.1080   -1.8450 H   0  0
    0.9710   -0.3890   -1.7120 H   0  0
    2.9580   -0.8780   -0.9660 C   0  0
    3.4230   -0.5950   -1.9140 H   0  0
    3.4990   -1.7360   -0.5520 H   0  0
    4.2930    1.3870   -0.0310 S   0  0
    4.8730    1.3860   -1.3590 O   0  0
    3.8010    2.6070    0.5790 O   0  0
    5.4670    0.6200    1.0780 C   0  0
    5.6940   -0.3840    0.7100 H   0  0
    6.3740    1.2320    1.0760 H   0  0
    5.0440    0.5890    2.0860 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  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
 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 24  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 28 29  1  0
 28 39  1  0
 28 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
M  CHG  2   1   1  21   1
M  END
> <Name>
ligand_66

> <OBJECTID>
9223372217246744588

> <index>
66

> <pki-trypsin>
4.5380001

> <Group_ID_accl>
5

> <MY_2D_QSAR>
4.53800010012844

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24565837002241

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-1.28443033986514e-010

$$$$
ligand_23
  SciTegic09162216423D

 68 70  0  0  1  0            999 V2000
   -0.6880    0.1020    0.4220 N   0  3
   -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
   -3.4630    6.0150    0.2370 H   0  0
   -4.7380    5.2510   -0.6360 H   0  0
   -2.9520    4.2250   -0.5590 C   0  0
   -3.3080    3.1420   -1.2330 N   0  0
   -2.6440    2.3670   -1.3970 H   0  0
   -4.2320    3.0380   -1.6290 H   0  0
    5.5060   -1.2040   -0.8870 C   0  0
    5.5110   -1.2310   -1.9830 H   0  0
    5.0460    0.1950   -0.4380 C   0  0
    5.4290    0.4150    0.5660 H   0  0
    5.4640    0.9550   -1.1070 H   0  0
    3.5250    0.3050   -0.4200 C   0  0
    3.2340    1.3080   -0.0990 H   0  0
    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
    4.5560   -2.3160   -0.3940 C   0  0
    3.8780   -2.5850   -1.2120 H   0  0
    5.1120   -3.2250   -0.1420 H   0  0
    6.9390   -1.4570   -0.4170 C   0  0
    7.3080   -2.4130   -0.8000 H   0  0
    7.6100   -0.6710   -0.7770 H   0  0
    6.9990   -1.4820    0.6760 H   0  0
   -2.4550   -1.7760   -0.4780 C   0  0
   -3.7000   -1.3110    0.0520 C   0  0
   -4.6070   -2.2470    0.5450 C   0  0
   -5.5620   -1.9240    0.9500 H   0  0
   -4.3130   -3.6060    0.5410 C   0  0
   -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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 39  1  0
 27 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 46 53  2  0
 46 54  1  0
 47 48  2  0
 47 57  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 61  1  0
 51 52  1  0
 51 53  1  0
 53 65  1  0
 54 55  2  0
 54 56  2  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_23

> <OBJECTID>
9223372221541711884

> <index>
23

> <pki-trypsin>
5.3979998

> <Group_ID_accl>
5

> <MY_2D_QSAR>
5.52739669602349

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.63835286031816

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.129396896023488

$$$$
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
    3.5730    0.7260    2.0650 C   0  0
    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
    3.0850   -4.2770   -0.2440 C   0  0
    3.4080   -5.3350    0.2750 O   0  0
    3.4840   -3.8850   -1.4710 O   0  0
    4.1150   -4.5650   -1.7990 H   0  0
    1.6170    2.8400   -1.9680 N   0  3
    1.2770    3.3970   -2.7430 H   0  0
    0.9980    2.1010   -1.6180 H   0  0
    2.7640    3.1300   -1.3720 C   0  0
    3.5360    4.1260   -1.7770 N   0  0
    4.4260    4.3020   -1.3240 H   0  0
    3.2920    4.7160   -2.5640 H   0  0
   -4.5750   -0.5260   -0.3220 C   0  0
   -4.7100    0.5020    0.6570 C   0  0
   -5.9960    0.8930    1.0680 C   0  0
   -6.1500    1.6730    1.8150 H   0  0
   -7.1150    0.2820    0.5170 C   0  0
   -8.1070    0.5880    0.8370 H   0  0
   -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
  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 28  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 40  2  0
 32 42  1  0
 33 34  2  0
 33 47  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 49  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 49 50  2  0
 49 51  2  0
M  CHG  2   1   1  25   1
M  END
> <Name>
ligand_70

> <OBJECTID>
9223372225836679180

> <index>
70

> <pki-trypsin>
3.928

> <Group_ID_accl>
5

> <MY_2D_QSAR>
3.92799999996664

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24707120487569

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
3.33564287302579e-011

$$$$
ligand_27
  SciTegic09162216423D

 71 74  0  0  1  0            999 V2000
   -0.8060   -0.3200    0.8880 N   0  0
   -0.7890   -1.1320    1.5320 H   0  0
    0.5780    0.2450    0.6580 C   0  0  3  0  0  0
    0.7160    0.4640   -0.4040 H   0  0
    1.5290   -0.8990    1.0700 C   0  0
    2.8370   -0.8880    0.5670 N   0  0
    1.1340   -1.7630    1.8470 O   0  0
    0.8160    1.5030    1.5430 C   0  0
    1.8770    1.7750    1.5210 H   0  0
    0.5960    1.2350    2.5840 H   0  0
    0.0150    2.7680    1.1920 C   0  0
   -0.3050    3.6800    2.2070 C   0  0
   -0.0140    3.4740    3.2330 H   0  0
   -0.3370    3.1150   -0.1250 C   0  0
   -0.0270    2.4790   -0.9440 H   0  0
   -0.9870    4.8620    1.9220 C   0  0
   -1.2190    5.5560    2.7280 H   0  0
   -1.1000    4.2680   -0.4300 C   0  0
   -1.3920    5.1560    0.6210 C   0  0
   -1.9500    6.0790    0.4470 H   0  0
    3.6860   -2.0620    0.8990 C   0  0  3  0  0  0
    3.3470   -2.4520    1.8650 H   0  0
    5.1720   -1.6930    1.0550 C   0  0
    5.2990   -1.1780    2.0150 H   0  0
    5.7820   -2.6020    1.1050 H   0  0
    5.6910   -0.7810   -0.0670 C   0  0  3  0  0  0
    5.6900   -1.3280   -1.0150 H   0  0
    4.7890    0.4480   -0.1970 C   0  0
    4.8440    1.0460    0.7210 H   0  0
    5.1380    1.0860   -1.0160 H   0  0
    3.3400    0.0540   -0.4490 C   0  0
    3.2290   -0.4120   -1.4330 H   0  0
    2.7370    0.9610   -0.4620 H   0  0
    3.5020   -3.2310   -0.0890 C   0  0
    3.6030   -4.3980    0.2650 O   0  0
    3.7020   -2.8200   -1.3870 O   0  0
    4.0820   -3.8830   -2.2750 C   0  0
    5.0250   -4.3320   -1.9450 H   0  0
    3.2880   -4.6360   -2.3240 H   0  0
    4.2260   -3.4570   -3.2710 H   0  0
    7.1290   -0.3490    0.2200 C   0  0
    7.7870   -1.2200    0.2970 H   0  0
    7.5100    0.2880   -0.5840 H   0  0
    7.1970    0.2130    1.1580 H   0  0
   -2.0050    3.3690   -2.4610 N   0  3
   -2.3580    3.4240   -3.4080 H   0  0
   -1.9820    2.4380   -2.0190 H   0  0
   -1.6390    4.4560   -1.7970 C   0  0
   -1.6780    5.6580   -2.3520 N   0  0
   -1.3220    6.4670   -1.8560 H   0  0
   -1.9910    5.7910   -3.3050 H   0  0
   -5.2740   -2.4480   -0.1250 C   0  0
   -6.0340   -1.5010    0.6230 C   0  0
   -7.3950   -1.7660    0.8840 C   0  0
   -8.0190   -1.0710    1.4490 H   0  0
   -7.9760   -2.9380    0.4110 C   0  0
   -9.0260   -3.1360    0.6110 H   0  0
   -7.2330   -3.8620   -0.3120 C   0  0
   -7.7020   -4.7730   -0.6700 H   0  0
   -5.8900   -3.6220   -0.5800 C   0  0
   -5.3280   -4.3560   -1.1520 H   0  0
   -3.9280   -2.1910   -0.4140 C   0  0
   -3.3450   -2.8960   -1.0010 H   0  0
   -3.3370   -1.0100    0.0300 C   0  0
   -4.0560   -0.0810    0.7900 C   0  0
   -3.5690    0.8200    1.1550 H   0  0
   -5.4050   -0.3260    1.0780 C   0  0
   -5.9690    0.3950    1.6680 H   0  0
   -1.6650   -0.6080   -0.5470 S   0  0
   -1.0890   -1.7910   -1.1500 O   0  0
   -1.7490    0.6400   -1.2920 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
  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 48  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 34  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 41  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 52 53  1  0
 52 60  2  0
 52 62  1  0
 53 54  2  0
 53 67  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 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_27

> <OBJECTID>
9223372230131646476

> <index>
27

> <pki-trypsin>
5.658

> <Group_ID_accl>
5

> <MY_2D_QSAR>
5.65800000049758

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24685001539059

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-4.97581531533342e-010

$$$$
ligand_21
  SciTegic09162216423D

 61 64  0  0  1  0            999 V2000
   -0.1860   -0.1080    1.4800 N   0  0
   -0.6370   -0.6410    2.2460 H   0  0
    1.3340   -0.1810    1.5330 C   0  0  3  0  0  0
    1.7160   -0.3650    0.5280 H   0  0
    1.6420   -1.3850    2.4540 C   0  0
    0.8960   -1.6720    3.3830 O   0  0
    1.9380    1.0990    2.1770 C   0  0
    2.9930    0.9140    2.4080 H   0  0
    1.4400    1.2650    3.1410 H   0  0
    1.8810    2.4070    1.3840 C   0  0
    1.9420    3.6220    2.0780 C   0  0
    2.0040    3.6270    3.1620 H   0  0
    1.8560    2.4590   -0.0200 C   0  0
    1.8920    1.5330   -0.5810 H   0  0
    1.9310    4.8380    1.3990 C   0  0
    1.9790    5.7670    1.9620 H   0  0
    1.7570    3.6800   -0.7280 C   0  0
    1.8260    4.8740    0.0120 C   0  0
    1.7740    5.8490   -0.4750 H   0  0
    3.5830   -2.9320    0.0710 C   0  0
    2.5190   -3.8530    0.0510 C   0  0
    1.7640   -3.8510    0.8320 H   0  0
    2.4280   -4.8110   -0.9610 C   0  0
    1.5990   -5.5130   -0.9620 H   0  0
    3.3930   -4.8780   -1.9660 C   0  0
    3.3190   -5.6290   -2.7480 H   0  0
    4.4480   -3.9720   -1.9640 C   0  0
    5.2040   -4.0270   -2.7440 H   0  0
    4.5450   -3.0090   -0.9550 C   0  0
    5.4000   -2.3370   -0.9600 H   0  0
    2.8440   -2.0610    2.2740 O   0  0
    3.7320   -1.8670    1.1480 C   0  0
    3.6370   -0.8690    0.7170 H   0  0
    4.7470   -1.9340    1.5540 H   0  0
    0.7140    2.6950   -2.6430 N   0  3
    0.4730    2.6410   -3.6260 H   0  0
    0.2710    2.0080   -2.0090 H   0  0
    1.4760    3.6780   -2.1800 C   0  0
    2.0060    4.6090   -2.9680 N   0  0
    2.6300    5.3050   -2.5780 H   0  0
    1.8580    4.6350   -3.9710 H   0  0
   -4.8410   -1.2140   -0.0860 C   0  0
   -5.4240    0.0600    0.1820 C   0  0
   -6.8320    0.1840    0.1840 C   0  0
   -7.3250    1.1360    0.3840 H   0  0
   -7.6260   -0.9290   -0.0720 C   0  0
   -8.7080   -0.8290   -0.0700 H   0  0
   -7.0550   -2.1680   -0.3330 C   0  0
   -7.6900   -3.0260   -0.5330 H   0  0
   -5.6720   -2.3120   -0.3430 C   0  0
   -5.2460   -3.2890   -0.5520 H   0  0
   -3.4460   -1.3540   -0.1080 C   0  0
   -2.9940   -2.3100   -0.3570 H   0  0
   -2.6290   -0.2550    0.1630 C   0  0
   -3.1840    1.0040    0.4180 C   0  0
   -2.5400    1.8630    0.5900 H   0  0
   -4.5750    1.1580    0.4230 C   0  0
   -4.9970    2.1430    0.6060 H   0  0
   -0.8310   -0.4000   -0.0780 S   0  0
   -0.5160   -1.7720   -0.4170 O   0  0
   -0.4370    0.6970   -0.9570 O   0  0
  1  2  1  0
  1  3  1  0
  1 59  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 31  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
 17 38  1  0
 18 19  1  0
 20 21  1  0
 20 29  2  0
 20 32  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 50  2  0
 42 52  1  0
 43 44  2  0
 43 57  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 59  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 59 60  2  0
 59 61  2  0
M  CHG  1  35   1
M  END
> <Name>
ligand_21

> <OBJECTID>
9223372234426613772

> <index>
20

> <pki-trypsin>
6.2839999

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.158992805262

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.43644918985068

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.125007094738003

$$$$
ligand_85
  SciTegic09162216423D

 74 77  0  0  1  0            999 V2000
   -1.6170   -0.1190    1.1840 N   0  0
   -2.1770    0.5190    1.7560 H   0  0
   -0.1540    0.2870    1.1200 C   0  0  3  0  0  0
    0.1260    0.4310    0.0740 H   0  0
    0.6920   -0.8880    1.7070 C   0  0
    2.0630   -0.9680    1.3490 N   0  0
    0.2020   -1.6360    2.5460 O   0  0
    0.1220    1.5740    1.9500 C   0  0
    1.2020    1.7540    1.9990 H   0  0
   -0.2010    1.3890    2.9820 H   0  0
   -0.5310    2.8740    1.4690 C   0  0
   -0.8350    3.8690    2.4050 C   0  0
   -0.6300    3.7030    3.4600 H   0  0
   -0.7620    3.1590    0.1130 C   0  0
   -0.4580    2.4370   -0.6360 H   0  0
   -1.3910    5.0810    2.0050 C   0  0
   -1.6180    5.8360    2.7530 H   0  0
   -1.3980    4.3510   -0.3120 C   0  0
   -1.6810    5.3240    0.6640 C   0  0
   -2.1490    6.2750    0.4030 H   0  0
    2.7800   -2.1600    1.8230 C   0  0
    2.4190   -2.4330    2.8200 H   0  0
    2.5200   -2.9840    1.1470 H   0  0
    4.2970   -1.9800    1.8710 C   0  0
    4.5510   -1.2640    2.6610 H   0  0
    4.7730   -2.9300    2.1390 H   0  0
    4.8310   -1.4830    0.5250 C   0  0
    4.5860   -2.2370   -0.2290 H   0  0
    4.1390   -0.1510    0.2050 C   0  0
    4.4030    0.5920    0.9670 H   0  0
    4.4900    0.2510   -0.7510 H   0  0
    2.6190   -0.3090    0.1540 C   0  0
    2.3280   -0.9120   -0.7130 H   0  0
    2.1720    0.6790    0.0340 H   0  0
    6.3720   -1.3120    0.5640 C   0  0
    7.0180   -1.2740    1.6030 O   0  0
    6.9040   -0.8500   -0.6170 O   0  0
    6.6030   -1.5500   -1.8440 C   0  0
    5.5250   -1.5530   -2.0270 H   0  0
    7.2780   -0.7780   -2.9710 C   0  0
    8.3610   -0.7270   -2.8160 H   0  0
    7.0850   -1.2460   -3.9420 H   0  0
    6.9080    0.2510   -3.0010 H   0  0
    7.1470   -2.9790   -1.7840 C   0  0
    6.6430   -3.5570   -1.0040 H   0  0
    7.0030   -3.4950   -2.7380 H   0  0
    8.2160   -2.9790   -1.5440 H   0  0
   -2.2530    3.3970   -2.3330 N   0  3
   -2.5630    3.4110   -3.2950 H   0  0
   -2.3300    2.4950   -1.8330 H   0  0
   -1.8370    4.4970   -1.7190 C   0  0
   -1.7690    5.6800   -2.3270 N   0  0
   -1.3920    6.4810   -1.8340 H   0  0
   -2.0320    5.8180   -3.2970 H   0  0
   -5.8310   -2.5370   -0.2990 C   0  0
   -6.7550   -1.6000    0.2570 C   0  0
   -8.1210   -1.9520    0.3570 C   0  0
   -8.8640   -1.2710    0.7770 H   0  0
   -8.5490   -3.2010   -0.0810 C   0  0
   -9.6000   -3.4690    0.0000 H   0  0
   -7.6500   -4.1120   -0.6220 C   0  0
   -8.0030   -5.0820   -0.9590 H   0  0
   -6.3020   -3.7850   -0.7350 C   0  0
   -5.6250   -4.5160   -1.1700 H   0  0
   -4.4720   -2.1930   -0.4180 C   0  0
   -3.7680   -2.8850   -0.8740 H   0  0
   -4.0220   -0.9430    0.0210 C   0  0
   -4.9240   -0.0130    0.5600 C   0  0
   -4.5880    0.9730    0.8640 H   0  0
   -6.2790   -0.3450    0.6780 C   0  0
   -6.9700    0.3870    1.0890 H   0  0
   -2.3020   -0.4260   -0.3470 S   0  0
   -1.5880   -1.5400   -0.9350 O   0  0
   -2.3860    0.8500   -1.0470 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
 18 51  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 44  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 55 56  1  0
 55 63  2  0
 55 65  1  0
 56 57  2  0
 56 70  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 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_85

> <OBJECTID>
9223372238721581068

> <index>
86

> <pki-trypsin>
7.638

> <Group_ID_accl>
2

> <MY_2D_QSAR>
7.07737231972516

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.60858520582301

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.560627680274845

$$$$
ligand_7
  SciTegic09162216423D

 64 69  0  0  1  0            999 V2000
   -0.5640   -1.1040    0.2280 N   0  0
   -1.2590   -0.8750    0.9420 H   0  0
    0.7140   -0.3430    0.4050 C   0  0  3  0  0  0
    0.9390    0.1800   -0.5260 H   0  0
    1.7930   -1.4150    0.6780 C   0  0
    3.1170   -1.0670    0.3700 N   0  0
    1.5120   -2.4690    1.2370 O   0  0
    0.6440    0.6440    1.6060 C   0  0
    1.6410    1.0550    1.7960 H   0  0
    0.3750    0.0730    2.5030 H   0  0
   -0.3180    1.8300    1.4880 C   0  0
   -0.7930    2.4300    2.6590 C   0  0
   -0.4940    2.0400    3.6290 H   0  0
   -0.6860    2.4090    0.2610 C   0  0
   -0.2690    2.0090   -0.6560 H   0  0
   -1.6440    3.5300    2.6070 C   0  0
   -1.9970    3.9780    3.5320 H   0  0
   -1.6080    3.4810    0.1780 C   0  0
   -2.0640    4.0430    1.3830 C   0  0
   -2.7620    4.8810    1.3900 H   0  0
    4.1130   -2.1380    0.4640 C   0  0
    3.8190   -2.8570    1.2360 H   0  0
    4.1090   -2.6750   -0.4900 H   0  0
    5.5100   -1.6120    0.7850 C   0  0
    5.5140   -1.2280    1.8120 H   0  0
    6.2300   -2.4360    0.7540 H   0  0
    5.9460   -0.4880   -0.1620 C   0  0
    6.8790   -0.0600    0.2220 H   0  0
    4.8810    0.6140   -0.1680 C   0  0
    4.8670    1.0920    0.8180 H   0  0
    5.1440    1.3940   -0.8910 H   0  0
    3.4800    0.0850   -0.4720 C   0  0
    3.3970   -0.2300   -1.5170 H   0  0
    2.7800    0.9060   -0.3220 H   0  0
    6.2330   -1.0080   -1.5760 C   0  0
    5.3520   -1.4590   -2.0400 H   0  0
    6.5700   -0.1930   -2.2240 H   0  0
    7.0240   -1.7630   -1.5540 H   0  0
   -2.3030    2.9560   -2.0500 N   0  3
   -2.6590    3.1610   -2.9730 H   0  0
   -2.1290    1.9600   -1.8360 H   0  0
   -2.1430    3.9060   -1.1370 C   0  0
   -2.4200    5.1850   -1.3730 N   0  0
   -2.2340    5.8840   -0.6640 H   0  0
   -2.7740    5.5120   -2.2640 H   0  0
   -2.3860   -2.4140   -1.2420 C   0  0
   -3.4940   -1.9470   -0.3100 C   0  0  3  0  0  0
   -1.8980   -3.3290   -0.8890 H   0  0
   -2.7560   -2.5970   -2.2560 H   0  0
   -1.1340   -1.1460   -1.3670 S   0  0
   -0.0640   -1.6300   -2.2130 O   0  0
   -1.7600    0.1430   -1.6310 O   0  0
   -3.2300   -2.4710    1.3330 C   0  0
   -4.5700   -3.2940    1.2330 C   0  0  3  0  0  0
   -4.6780   -4.3440    1.4830 H   0  0
   -5.9040   -2.4700    0.7770 C   0  0  3  0  0  0
   -6.6780   -2.3490    1.5270 H   0  0
   -5.7310   -2.0840   -0.7700 C   0  0  3  0  0  0
   -6.3800   -2.5050   -1.5280 H   0  0
   -4.6290   -1.0190   -1.1720 C   0  0
   -4.7990   -0.0140   -0.7680 H   0  0
   -4.4590   -0.9370   -2.2510 H   0  0
   -2.2260   -2.9360    1.8530 O   0  0
   -4.6870   -2.4750    0.1050 C   0  0  3  0  0  0
  1  2  1  0
  1  3  1  0
  1 50  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
 18 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 46 50  1  0
 47 53  1  0
 47 60  1  0
 47 64  1  0
 50 51  2  0
 50 52  2  0
 53 54  1  0
 53 63  2  0
 54 55  1  0
 54 56  1  0
 54 64  1  0
 56 57  1  0
 56 58  1  0
 56 64  1  0
 58 59  1  0
 58 60  1  0
 58 64  1  0
 60 61  1  0
 60 62  1  0
M  CHG  1  39   1
M  END
> <Name>
ligand_7

> <OBJECTID>
9223372243016548364

> <index>
7

> <pki-trypsin>
6.2010002

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.20100019956459

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24452530906671

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
4.35409042154333e-010

$$$$
ligand_54
  SciTegic09162216423D

 99102  0  0  1  0            999 V2000
   -0.5340    0.3820    0.3370 N   0  3
   -0.6330   -0.3090    1.1040 H   0  0
    0.8850    0.5030   -0.1790 C   0  0  3  0  0  0
    0.8580    0.9290   -1.1850 H   0  0
    1.5020   -0.9100   -0.2110 C   0  0
    1.2120   -1.7080    0.6710 O   0  0
    1.7210    1.3950    0.7730 C   0  0
    2.7800    1.2920    0.5120 H   0  0
    1.6140    1.0210    1.7980 H   0  0
    1.3980    2.8870    0.7820 C   0  0
    2.1220    3.7250    1.6370 C   0  0
    2.8910    3.3170    2.2870 H   0  0
    0.4150    3.4670   -0.0390 C   0  0
   -0.1590    2.8260   -0.6840 H   0  0
    1.8790    5.0910    1.6560 C   0  0
    2.4630    5.7330    2.3140 H   0  0
    0.1240    4.8440   -0.0260 C   0  0
    0.9050    5.6450    0.8310 C   0  0
    0.7820    6.7220    0.8560 H   0  0
   -1.4390    6.6110   -0.5950 N   0  3
   -1.2200    7.0270    0.2990 H   0  0
   -2.1070    7.0950   -1.1850 H   0  0
   -0.9440    5.4260   -0.8900 C   0  0
   -1.3830    4.7660   -1.9490 N   0  0
   -1.1170    3.8000   -2.1290 H   0  0
   -2.0680    5.1770   -2.5780 H   0  0
    4.4610   -2.0540   -3.2250 C   0  0
    5.4240   -2.3330   -2.7840 H   0  0
    4.5610   -2.2390   -4.3000 H   0  0
    4.1590   -0.5580   -2.9910 C   0  0  3  0  0  0
    4.1550   -0.0670   -3.9710 H   0  0
    2.7980   -0.2740   -2.3170 C   0  0
    2.7810    0.7560   -1.9510 H   0  0
    1.9950   -0.3690   -3.0580 H   0  0
    2.4540   -1.1910   -1.2100 N   0  0
    2.9810   -2.5590   -1.2660 C   0  0
    3.8450   -2.6080   -0.5940 H   0  0
    2.2280   -3.2550   -0.8830 H   0  0
    3.3740   -2.9670   -2.6770 C   0  0
    2.4960   -2.9260   -3.3320 H   0  0
    3.7290   -4.0030   -2.6800 H   0  0
    5.2760    0.1260   -2.2150 C   0  0
    5.7310    1.2180   -2.5280 O   0  0
    5.4970   -0.4900   -1.0090 O   0  0
    6.1200    0.3530   -0.0320 C   0  0
    6.6030   -0.5000    1.1160 C   0  0
    6.9790    0.8810   -0.4620 H   0  0
    5.3820    1.0860    0.3150 H   0  0
    6.2510   -0.2020    2.4430 C   0  0
    5.5760    0.6200    2.6610 H   0  0
    6.7690   -0.9580    3.4970 C   0  0
    6.4920   -0.7240    4.5220 H   0  0
    7.6490   -2.0090    3.2410 C   0  0
    8.0540   -2.5930    4.0610 H   0  0
    7.9990   -2.3110    1.9260 C   0  0
    8.6800   -3.1280    1.7150 H   0  0
    7.4800   -1.5650    0.8720 C   0  0
    7.7650   -1.8120   -0.1460 H   0  0
   -3.1940   -0.4750    0.0180 C   0  0
   -4.2800    0.3880    0.4230 C   0  0
   -5.5280   -0.2110    0.6660 C   0  0
   -6.3730    0.4200    0.9310 H   0  0
   -5.7330   -1.5840    0.5950 C   0  0
   -4.6390   -2.4130    0.3530 C   0  0
   -4.7980   -3.4880    0.3620 H   0  0
   -3.3580   -1.9020    0.0860 C   0  0
   -2.2010   -2.9040   -0.0680 C   0  0
   -1.2540   -2.3740   -0.1320 H   0  0
   -4.2300    1.8970    0.7350 C   0  0
   -4.9890    2.0590    1.5100 H   0  0
   -7.1280   -2.1530    0.8370 C   0  0
   -7.8300   -1.3200    0.9580 H   0  0
   -7.6090   -2.9830   -0.3590 C   0  0
   -7.5720   -2.3950   -1.2820 H   0  0
   -6.9960   -3.8790   -0.5070 H   0  0
   -8.6430   -3.3090   -0.2090 H   0  0
   -1.7090    0.1980   -0.8920 S   0  0
   -1.2460   -0.8090   -1.8230 O   0  0
   -2.0170    1.5180   -1.4020 O   0  0
   -2.0710   -3.8060    1.1680 C   0  0
   -2.9310   -4.4730    1.2860 H   0  0
   -1.1770   -4.4330    1.0900 H   0  0
   -1.9810   -3.2070    2.0800 H   0  0
   -2.3660   -3.7590   -1.3320 C   0  0
   -2.4890   -3.1350   -2.2220 H   0  0
   -1.4860   -4.3920   -1.4830 H   0  0
   -3.2400   -4.4150   -1.2650 H   0  0
   -4.6740    2.7680   -0.4480 C   0  0
   -5.6950    2.5150   -0.7510 H   0  0
   -4.6640    3.8270   -0.1710 H   0  0
   -4.0420    2.6480   -1.3260 H   0  0
   -2.9480    2.4050    1.3990 C   0  0
   -2.1610    2.6110    0.6820 H   0  0
   -3.1450    3.3490    1.9170 H   0  0
   -2.5720    1.6930    2.1410 H   0  0
   -7.1700   -2.9840    2.1240 C   0  0
   -6.5300   -3.8710    2.0570 H   0  0
   -6.8330   -2.3930    2.9820 H   0  0
   -8.1900   -3.3230    2.3290 H   0  0
  1  2  1  0
  1  3  1  0
  1 77  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 39  1  0
 30 31  1  0
 30 32  1  0
 30 42  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 57  2  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 59 66  2  0
 59 77  1  0
 60 61  2  0
 60 69  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 71  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 67 80  1  0
 67 84  1  0
 69 70  1  0
 69 88  1  0
 69 92  1  0
 71 72  1  0
 71 73  1  0
 71 96  1  0
 73 74  1  0
 73 75  1  0
 73 76  1  0
 77 78  2  0
 77 79  2  0
 80 81  1  0
 80 82  1  0
 80 83  1  0
 84 85  1  0
 84 86  1  0
 84 87  1  0
 88 89  1  0
 88 90  1  0
 88 91  1  0
 92 93  1  0
 92 94  1  0
 92 95  1  0
 96 97  1  0
 96 98  1  0
 96 99  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_54

> <OBJECTID>
9223372247311515660

> <index>
54

> <pki-trypsin>
6.0710001

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.17761433309544

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.55987234982081

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.106614233095438

$$$$
ligand_51
  SciTegic09162216423D

 75 79  0  0  1  0            999 V2000
   -1.6620   -0.4520    1.1800 N   0  0
   -2.0160    0.3170    1.7560 H   0  0
   -0.1370   -0.5170    1.2150 C   0  0  3  0  0  0
    0.2450   -0.3560    0.2100 H   0  0
    0.3140   -1.9180    1.7150 C   0  0
    1.4400   -2.4840    1.0860 N   0  0
   -0.1780   -2.4100    2.7210 O   0  0
    0.4370    0.5620    2.1830 C   0  0
    1.4910    0.3500    2.3880 H   0  0
   -0.0810    0.4650    3.1450 H   0  0
    0.3470    2.0280    1.7420 C   0  0
    0.3700    3.0340    2.7180 C   0  0
    0.4240    2.7680    3.7690 H   0  0
    0.3360    2.4260    0.3950 C   0  0
    0.3980    1.6750   -0.3840 H   0  0
    0.3550    4.3800    2.3610 C   0  0
    0.3830    5.1410    3.1360 H   0  0
    0.2280    3.7800    0.0110 C   0  0
    0.2790    4.7520    1.0210 C   0  0
    0.2310    5.8130    0.7840 H   0  0
    1.9270   -3.7590    1.5670 C   0  0
    2.3150   -3.6510    2.5850 H   0  0
    1.0920   -4.4710    1.5730 H   0  0
    2.9890   -4.1820    0.5750 C   0  0
    3.9670   -3.8090    0.8930 H   0  0
    3.0600   -5.2700    0.4880 H   0  0
    2.5800   -3.5220   -0.7310 C   0  0
    3.4450   -3.3130   -1.3680 H   0  0
    1.9180   -4.2000   -1.2820 H   0  0
    1.8020   -2.2710   -0.3250 C   0  0  3  0  0  0
    0.8740   -2.2040   -0.9020 H   0  0
    2.6290   -0.9890   -0.6480 C   0  0
    2.7270   -0.5470   -1.7840 O   0  0
    3.0190   -0.2700    0.4560 O   0  0
    4.3370   -0.6070    0.9530 C   0  0
    5.4190   -0.4360   -0.0910 C   0  0
    4.5490    0.0590    1.7950 H   0  0
    4.3230   -1.6230    1.3560 H   0  0
    6.0570   -1.5620   -0.6290 C   0  0
    5.7850   -2.5600   -0.2980 H   0  0
    7.0490   -1.4130   -1.5960 C   0  0
    7.5320   -2.2910   -2.0110 H   0  0
    7.4180   -0.1420   -2.0300 C   0  0
    8.1950   -0.0300   -2.7810 H   0  0
    6.7910    0.9850   -1.5050 C   0  0
    7.0830    1.9740   -1.8450 H   0  0
    5.7870    0.8430   -0.5450 C   0  0
    5.3130    1.7310   -0.1390 H   0  0
   -0.8460    3.3140   -2.0710 N   0  3
   -1.0390    3.4540   -3.0520 H   0  0
   -1.2890    2.4930   -1.6170 H   0  0
   -0.0470    4.1310   -1.3970 C   0  0
    0.5520    5.1720   -1.9560 N   0  0
    1.2120    5.7300   -1.4250 H   0  0
    0.3820    5.4460   -2.9180 H   0  0
   -6.3190   -1.1890   -0.7270 C   0  0
   -6.9070   -0.0270   -0.1420 C   0  0
   -8.3130    0.1210   -0.1580 C   0  0
   -8.8060    0.9930    0.2750 H   0  0
   -9.1070   -0.8620   -0.7390 C   0  0
  -10.1870   -0.7440   -0.7500 H   0  0
   -8.5360   -1.9960   -1.3040 C   0  0
   -9.1700   -2.7530   -1.7530 H   0  0
   -7.1540   -2.1630   -1.2990 C   0  0
   -6.7360   -3.0570   -1.7560 H   0  0
   -4.9190   -1.3340   -0.7400 C   0  0
   -4.4580   -2.1960   -1.2150 H   0  0
   -4.1100   -0.3460   -0.1710 C   0  0
   -4.6750    0.8010    0.3970 C   0  0
   -4.0380    1.5850    0.7970 H   0  0
   -6.0660    0.9520    0.4180 C   0  0
   -6.4980    1.8500    0.8560 H   0  0
   -2.3010   -0.4100   -0.4060 S   0  0
   -1.9230   -1.6550   -1.0430 O   0  0
   -1.8940    0.8640   -0.9870 O   0  0
  1  2  1  0
  1  3  1  0
  1 73  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
 16 19  2  0
 18 19  1  0
 18 52  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  0
 36 47  2  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 56 57  1  0
 56 64  2  0
 56 66  1  0
 57 58  2  0
 57 71  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
 68 73  1  0
 69 70  1  0
 69 71  2  0
 71 72  1  0
 73 74  2  0
 73 75  2  0
M  CHG  1  49   1
M  END
> <Name>
ligand_51

> <OBJECTID>
9223372251606482956

> <index>
51

> <pki-trypsin>
6

> <Group_ID_accl>
3

> <MY_2D_QSAR>
5.56705932183901

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.83039065053971

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.432940678160993

$$$$
ligand_81
  SciTegic09162216423D

 88 90  0  0  1  0            999 V2000
    0.0600    0.8730    1.0390 N   0  3
   -0.1670    0.3130    1.8770 H   0  0
    1.5140    1.2790    1.0800 C   0  0  3  0  0  0
    1.8600    1.4980    0.0660 H   0  0
    2.2920    0.0710    1.6710 C   0  0
    1.7910   -0.5610    2.5880 O   0  0
    1.7050    2.5150    1.9820 C   0  0
    2.7660    2.5950    2.2440 H   0  0
    1.1550    2.3760    2.9210 H   0  0
    1.2790    3.8480    1.3740 C   0  0
    1.6270    5.0260    2.0380 C   0  0
    2.1880    4.9890    2.9680 H   0  0
    0.5410    3.9540    0.1810 C   0  0
    0.2410    3.0530   -0.3220 H   0  0
    1.2700    6.2570    1.5120 C   0  0
    1.5640    7.1640    2.0360 H   0  0
    0.1500    5.1870   -0.3680 C   0  0
    0.5510    6.3420    0.3250 C   0  0
    0.3260    7.3290   -0.0640 H   0  0
   -1.4040    6.3130   -1.8480 N   0  3
   -1.5880    6.9550   -1.0890 H   0  0
   -1.9040    6.4570   -2.7180 H   0  0
   -0.6270    5.2690   -1.6330 C   0  0
   -0.5270    4.3090   -2.5340 N   0  0
   -0.0240    3.4450   -2.3390 H   0  0
   -0.9980    4.3770   -3.4320 H   0  0
    5.6860   -1.6340   -0.2620 N   0  0
    5.5340   -0.1340   -0.3900 C   0  0
    6.2300    0.3300    0.3170 H   0  0
    5.8130    0.1960   -1.3950 H   0  0
    4.0950    0.3330   -0.0840 C   0  0
    4.0650    1.4240    0.0040 H   0  0
    3.4350    0.0450   -0.9100 H   0  0
    3.5350   -0.2620    1.1410 N   0  0
    4.1690   -1.4900    1.6360 C   0  0
    5.0270   -1.1900    2.2490 H   0  0
    3.4860   -2.0550    2.2760 H   0  0
    4.6140   -2.3620    0.4740 C   0  0
    3.7790   -2.5740   -0.2020 H   0  0
    5.0100   -3.3060    0.8600 H   0  0
    6.6590   -2.4850   -1.3850 S   0  0
    6.9410   -3.8000   -0.8500 O   0  0
    7.7150   -1.5900   -1.8020 O   0  0
    5.5140   -2.6670   -2.7430 C   0  0
    4.6660   -3.2740   -2.4130 H   0  0
    5.1890   -1.6750   -3.0680 H   0  0
    6.0410   -3.1730   -3.5570 H   0  0
   -1.9860   -0.7740   -0.0060 C   0  0
   -3.2720   -0.2020   -0.3430 C   0  0
   -4.3690   -1.0770   -0.4330 C   0  0
   -5.3410   -0.6830   -0.7220 H   0  0
   -4.2760   -2.4370   -0.1570 C   0  0
   -3.0640   -2.9440    0.3080 C   0  0
   -3.0200   -3.9960    0.5780 H   0  0
   -1.9120   -2.1470    0.4210 C   0  0
   -0.6550   -2.7870    1.0350 C   0  0
    0.1070   -2.0300    1.1970 H   0  0
   -3.6350    1.2840   -0.5240 C   0  0
   -4.6790    1.3720   -0.2050 H   0  0
   -5.5050   -3.3260   -0.3160 C   0  0
   -6.3210   -2.7240   -0.7320 H   0  0
   -5.2410   -4.4730   -1.2980 C   0  0
   -4.8980   -4.0900   -2.2650 H   0  0
   -4.4800   -5.1650   -0.9220 H   0  0
   -6.1560   -5.0480   -1.4700 H   0  0
   -0.3850    0.1080   -0.4210 S   0  0
    0.6200   -0.8870   -0.7290 O   0  0
   -0.6450    1.1450   -1.3970 O   0  0
   -0.9410   -3.3670    2.4270 C   0  0
   -1.6260   -4.2210    2.3880 H   0  0
   -0.0130   -3.7130    2.8950 H   0  0
   -1.3830   -2.6090    3.0820 H   0  0
   -0.0750   -3.8730    0.1190 C   0  0
    0.1090   -3.4890   -0.8880 H   0  0
    0.8760   -4.2430    0.5170 H   0  0
   -0.7520   -4.7290    0.0280 H   0  0
   -3.6250    1.7290   -1.9930 C   0  0
   -4.3310    1.1310   -2.5800 H   0  0
   -3.9280    2.7770   -2.0800 H   0  0
   -2.6490    1.6240   -2.4630 H   0  0
   -2.9100    2.2670    0.3980 C   0  0
   -1.9330    2.5460    0.0220 H   0  0
   -3.4830    3.1960    0.4790 H   0  0
   -2.7960    1.8590    1.4080 H   0  0
   -5.9740   -3.8700    1.0380 C   0  0
   -5.2270   -4.5300    1.4920 H   0  0
   -6.1690   -3.0510    1.7400 H   0  0
   -6.8990   -4.4420    0.9220 H   0  0
  1  2  1  0
  1  3  1  0
  1 66  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 38  1  0
 27 41  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 48 55  2  0
 48 66  1  0
 49 50  2  0
 49 58  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 60  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 69  1  0
 56 73  1  0
 58 59  1  0
 58 77  1  0
 58 81  1  0
 60 61  1  0
 60 62  1  0
 60 85  1  0
 62 63  1  0
 62 64  1  0
 62 65  1  0
 66 67  2  0
 66 68  2  0
 69 70  1  0
 69 71  1  0
 69 72  1  0
 73 74  1  0
 73 75  1  0
 73 76  1  0
 77 78  1  0
 77 79  1  0
 77 80  1  0
 81 82  1  0
 81 83  1  0
 81 84  1  0
 85 86  1  0
 85 87  1  0
 85 88  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_81

> <OBJECTID>
9223372255901450252

> <index>
82

> <pki-trypsin>
6.0089998

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.00899979989286

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24431979620016

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.07135633697908e-010

$$$$
ligand_8
  SciTegic09162216423D

 64 67  0  0  1  0            999 V2000
   -1.7160    0.3820   -2.0720 N   0  0
   -1.6310    0.4750   -3.0890 H   0  0
   -0.4650   -0.0490   -1.3930 C   0  0  3  0  0  0
   -0.6750   -0.1650   -0.3310 H   0  0
    0.6460    1.0070   -1.6880 C   0  0
    0.7390    1.4640   -2.8230 O   0  0
   -0.0890   -1.4080   -2.0160 C   0  0
   -0.1660   -1.3680   -3.1100 H   0  0
   -0.7930   -2.1850   -1.6950 H   0  0
    1.3050   -1.8010   -1.6340 C   0  0
    2.3550   -1.5510   -2.5230 C   0  0
    2.1480   -1.1720   -3.5210 H   0  0
    1.5680   -2.2190   -0.3290 C   0  0
    0.7330   -2.4030    0.3440 H   0  0
    3.6680   -1.6910   -2.1050 C   0  0
    4.4820   -1.4650   -2.7910 H   0  0
    2.8860   -2.3510    0.1100 C   0  0
    3.9320   -2.0730   -0.7970 C   0  0
    4.9710   -2.1460   -0.4850 H   0  0
    4.1730   -3.7190    1.5330 N   0  3
    4.6380   -4.1230    0.7260 H   0  0
    4.5110   -3.9930    2.4390 H   0  0
    3.1950   -2.8620    1.4380 C   0  0
    2.5760   -2.4960    2.5480 N   0  0
    1.8680   -1.7780    2.5400 H   0  0
    2.7780   -2.9460    3.4430 H   0  0
    2.2280    3.2640    1.0960 C   0  0
    2.4600    3.5110   -0.2590 C   0  0
    1.5900    4.0270   -0.6820 H   0  0
    3.3240    4.1700   -0.4040 H   0  0
    2.7010    2.2010   -0.9990 C   0  0
    2.7840    2.3710   -2.0760 H   0  0
    3.6340    1.7420   -0.6550 H   0  0
    1.6180    1.2650   -0.6860 N   0  0
    1.4330    1.0420    0.7470 C   0  0
    0.6150    0.3600    0.9670 H   0  0
    2.3560    0.5900    1.1250 H   0  0
    1.2000    2.3790    1.4310 C   0  0
    1.1450    2.2240    2.5150 H   0  0
    0.2410    2.8070    1.1190 H   0  0
    2.9640    3.8600    2.1090 C   0  0
    2.3010    4.3050    2.8590 H   0  0
    3.5990    3.1170    2.6020 H   0  0
    3.6100    4.6570    1.7270 H   0  0
   -4.3000   -0.2610   -0.1490 C   0  0
   -4.6600   -0.8300   -1.3900 C   0  0
   -4.3110   -0.4090   -2.3260 H   0  0
   -5.4840   -1.9480   -1.4640 C   0  0
   -5.7370   -2.3610   -2.4350 H   0  0
   -5.9910   -2.5300   -0.3100 C   0  0
   -6.6400   -3.4010   -0.3740 H   0  0
   -5.6760   -1.9810    0.9280 C   0  0
   -6.0900   -2.4370    1.8220 H   0  0
   -4.8390   -0.8570    1.0300 C   0  0
   -4.5350   -0.3160    2.2900 C   0  0
   -4.9560   -0.7590    3.1890 H   0  0
   -3.7180    0.7990    2.4210 C   0  0
   -3.5140    1.2100    3.4080 H   0  0
   -3.1630    1.3850    1.2920 C   0  0
   -2.5160    2.2510    1.4140 H   0  0
   -3.4390    0.8640    0.0170 C   0  0
   -2.5990    1.6630   -1.3980 S   0  0
   -1.6560    2.6250   -0.8660 O   0  0
   -3.6130    2.0390   -2.3560 O   0  0
  1  2  1  0
  1  3  1  0
  1 62  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 38  1  0
 27 41  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 54  1  0
 45 61  2  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 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

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.37631568007399

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.26996068558276

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.175315480073994

$$$$
ligand_26
  SciTegic09162216423D

 72 74  0  0  1  0            999 V2000
   -0.1950   -0.2030    0.5940 N   0  3
   -0.4140   -0.8190    1.3950 H   0  0
    1.2860    0.0510    0.5450 C   0  0  3  0  0  0
    1.5850    0.3080   -0.4760 H   0  0
    1.9650   -1.2580    0.9940 C   0  0
    1.3830   -1.9920    1.7830 O   0  0
    1.6360    1.1890    1.5420 C   0  0
    2.7190    1.2040    1.7050 H   0  0
    1.1820    0.9640    2.5150 H   0  0
    1.2130    2.6030    1.1460 C   0  0
    1.5510    3.6700    1.9880 C   0  0
    2.0940    3.4940    2.9130 H   0  0
    0.5000    2.8900   -0.0310 C   0  0
    0.2040    2.0750   -0.6710 H   0  0
    1.2030    4.9690    1.6500 C   0  0
    1.4880    5.7880    2.3080 H   0  0
    0.1310    4.1970   -0.3980 C   0  0
    0.5160    5.2340    0.4690 C   0  0
    0.3060    6.2700    0.2250 H   0  0
   -1.3630    5.5370   -1.7630 N   0  3
   -1.5630    6.0980   -0.9430 H   0  0
   -1.8200    5.8050   -2.6270 H   0  0
   -0.5920    4.4690   -1.6650 C   0  0
   -0.4150    3.6650   -2.6980 N   0  0
    0.1110    2.7990   -2.6050 H   0  0
   -0.8500    3.8500   -3.5950 H   0  0
    5.7410   -2.3850   -0.8510 C   0  0
    5.7020   -2.4710   -1.9430 H   0  0
    5.4690   -0.9190   -0.4680 C   0  0
    5.9060   -0.6970    0.5130 H   0  0
    5.9560   -0.2520   -1.1870 H   0  0
    3.9740   -0.6220   -0.4200 C   0  0
    3.8190    0.4250   -0.1460 H   0  0
    3.5210   -0.7820   -1.4050 H   0  0
    3.2740   -1.4910    0.5390 N   0  0
    3.9430   -2.7400    0.9190 C   0  0
    4.6380   -2.5090    1.7340 H   0  0
    3.2100   -3.4560    1.3040 H   0  0
    4.6860   -3.3480   -0.2660 C   0  0
    3.9560   -3.5830   -1.0490 H   0  0
    5.1410   -4.2990    0.0280 H   0  0
    7.1510   -2.7850   -0.4120 C   0  0
    7.2480   -2.7600    0.6780 H   0  0
    7.3890   -3.7980   -0.7500 H   0  0
    7.8970   -2.1060   -0.8370 H   0  0
   -2.7120   -1.0680   -0.3980 C   0  0
   -3.4520   -0.0320    0.2600 C   0  0
   -4.8080   -0.2770    0.6570 C   0  0
   -5.4500   -1.4850    0.3000 C   0  0
   -4.7240   -2.4620   -0.4050 C   0  0
   -5.2040   -3.3880   -0.6990 H   0  0
   -3.3750   -2.2800   -0.7560 C   0  0
   -2.6870   -3.3980   -1.5010 C   0  0
   -2.2020   -3.0180   -2.4050 H   0  0
   -1.9570   -3.8940   -0.8540 H   0  0
   -3.4070   -4.1570   -1.8250 H   0  0
   -2.8060    1.2980    0.5890 C   0  0
   -2.1450    1.6230   -0.2120 H   0  0
   -3.5470    2.0940    0.6830 H   0  0
   -2.2520    1.2320    1.5300 H   0  0
   -5.5890    0.7730    1.4190 C   0  0
   -4.9760    1.2080    2.2140 H   0  0
   -5.9180    1.5650    0.7380 H   0  0
   -6.4720    0.3550    1.9100 H   0  0
   -6.8400   -1.6230    0.6550 O   0  0
   -7.3870   -2.9350    0.4370 C   0  0
   -7.4420   -3.1540   -0.6350 H   0  0
   -6.8050   -3.6930    0.9730 H   0  0
   -8.4040   -2.9420    0.8370 H   0  0
   -0.8760   -0.8020   -0.8500 S   0  0
   -0.2400   -2.0750   -1.1050 O   0  0
   -0.8050    0.2600   -1.8400 O   0  0
  1  2  1  0
  1  3  1  0
  1 70  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 39  1  0
 27 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 46 52  2  0
 46 70  1  0
 47 48  2  0
 47 57  1  0
 48 49  1  0
 48 61  1  0
 49 50  2  0
 49 65  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 66 69  1  0
 70 71  2  0
 70 72  2  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_26

> <OBJECTID>
9223372264491384844

> <index>
26

> <pki-trypsin>
6.1079998

> <Group_ID_accl>
3

> <MY_2D_QSAR>
5.99106229610173

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.30254410287436

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.116937503898272

$$$$
ligand_57
  SciTegic09162216423D

100103  0  0  1  0            999 V2000
   -0.5360   -0.0380    0.6630 N   0  3
   -0.8960   -0.6990    1.3750 H   0  0
    0.9170   -0.3210    0.3590 C   0  0  3  0  0  0
    1.0990   -0.2380   -0.7140 H   0  0
    1.0950   -1.7840    0.8350 C   0  0
    0.4460   -2.1770    1.8020 O   0  0
    1.8600    0.6110    1.1650 C   0  0
    2.8850    0.2340    1.0800 H   0  0
    1.5950    0.5350    2.2270 H   0  0
    1.8880    2.0950    0.7840 C   0  0
    2.2960    3.0320    1.7410 C   0  0
    2.5520    2.7000    2.7420 H   0  0
    1.6250    2.5620   -0.5150 C   0  0
    1.3900    1.8440   -1.2910 H   0  0
    2.3930    4.3850    1.4260 C   0  0
    2.7240    5.0900    2.1860 H   0  0
    1.6320    3.9390   -0.8410 C   0  0
    2.0500    4.8410    0.1550 C   0  0
    2.0990    5.9130   -0.0340 H   0  0
    1.6550    5.4620   -2.7540 N   0  3
    2.4330    5.9510   -2.3280 H   0  0
    1.3480    5.7670   -3.6680 H   0  0
    1.1320    4.3980   -2.1610 C   0  0
    0.1740    3.6890   -2.7350 N   0  0
   -0.2770    2.9060   -2.2370 H   0  0
   -0.2060    3.9460   -3.6380 H   0  0
    3.6650   -4.6210   -1.2160 C   0  0
    4.4280   -4.8100   -0.4530 H   0  0
    3.8990   -5.2920   -2.0490 H   0  0
    3.7190   -3.1630   -1.7050 C   0  0  3  0  0  0
    3.6210   -3.1760   -2.7970 H   0  0
    2.5780   -2.2480   -1.1840 C   0  0
    2.9310   -1.2150   -1.1100 H   0  0
    1.7630   -2.2490   -1.9170 H   0  0
    1.9560   -2.6310    0.1040 N   0  0
    1.9660   -4.0430    0.4950 C   0  0
    2.7020   -4.1480    1.3000 H   0  0
    0.9890   -4.3180    0.9050 H   0  0
    2.3030   -4.9740   -0.6560 C   0  0
    1.5420   -4.8980   -1.4420 H   0  0
    2.3060   -6.0110   -0.3040 H   0  0
    5.1040   -2.5730   -1.4450 C   0  0
    5.9240   -2.4550   -2.3460 O   0  0
    5.3690   -2.2670   -0.1180 N   0  0
    4.7150   -2.5310    0.6080 H   0  0
    6.6210   -1.6450    0.2880 C   0  0
    6.4260   -0.2060    0.7160 C   0  0
    7.0070   -2.2410    1.1210 H   0  0
    7.3520   -1.6880   -0.5260 H   0  0
    6.9400    0.2560    1.9420 C   0  0
    7.4840   -0.4140    2.6050 H   0  0
    6.7820    1.5920    2.3160 C   0  0
    7.1710    1.9440    3.2670 H   0  0
    6.1450    2.4880    1.4640 C   0  0
    6.0300    3.5290    1.7520 H   0  0
    5.6560    2.0510    0.2370 C   0  0
    5.1550    2.7490   -0.4260 H   0  0
    5.7920    0.7140   -0.1370 C   0  0
    5.4020    0.3950   -1.1000 H   0  0
   -3.2350    0.0980   -0.0570 C   0  0
   -3.9990    1.3070    0.1420 C   0  0
   -5.3930    1.1770    0.2870 C   0  0
   -5.9980    2.0730    0.3970 H   0  0
   -6.0370   -0.0550    0.2960 C   0  0
   -5.2680   -1.2160    0.2450 C   0  0
   -5.7770   -2.1730    0.3110 H   0  0
   -3.8720   -1.1840    0.1020 C   0  0
   -3.1160   -2.5250    0.1640 C   0  0
   -2.0430   -2.3530    0.1970 H   0  0
   -3.4700    2.7460    0.3080 C   0  0
   -4.2200    3.2670    0.9150 H   0  0
   -7.5560   -0.1100    0.4070 C   0  0
   -7.9470    0.9140    0.3900 H   0  0
   -8.1780   -0.8540   -0.7810 C   0  0
   -7.8640   -0.4050   -1.7300 H   0  0
   -7.8900   -1.9100   -0.7980 H   0  0
   -9.2700   -0.8080   -0.7330 H   0  0
   -1.5000    0.1360   -0.7360 S   0  0
   -1.2910   -1.0470   -1.5430 O   0  0
   -1.1980    1.4290   -1.3260 O   0  0
   -3.4330   -3.2940    1.4550 C   0  0
   -4.4740   -3.6290    1.4940 H   0  0
   -2.7990   -4.1820    1.5350 H   0  0
   -3.2470   -2.6700    2.3360 H   0  0
   -3.4280   -3.3960   -1.0600 C   0  0
   -3.2270   -2.8580   -1.9910 H   0  0
   -2.8110   -4.3000   -1.0540 H   0  0
   -4.4770   -3.7090   -1.0780 H   0  0
   -3.4260    3.5180   -1.0170 C   0  0
   -4.4340    3.6180   -1.4330 H   0  0
   -3.0300    4.5270   -0.8650 H   0  0
   -2.8200    3.0280   -1.7770 H   0  0
   -2.1900    2.8990    1.1410 C   0  0
   -1.2810    2.7420    0.5660 H   0  0
   -2.1250    3.9170    1.5370 H   0  0
   -2.1860    2.2130    1.9930 H   0  0
   -7.9910   -0.7480    1.7310 C   0  0
   -7.6840   -1.7970    1.7970 H   0  0
   -7.5540   -0.2170    2.5830 H   0  0
   -9.0800   -0.7120    1.8360 H   0  0
  1  2  1  0
  1  3  1  0
  1 78  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
  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 39  1  0
 30 31  1  0
 30 32  1  0
 30 42  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 47 50  1  0
 47 58  2  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 60 61  1  0
 60 67  2  0
 60 78  1  0
 61 62  2  0
 61 70  1  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 64 72  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 81  1  0
 68 85  1  0
 70 71  1  0
 70 89  1  0
 70 93  1  0
 72 73  1  0
 72 74  1  0
 72 97  1  0
 74 75  1  0
 74 76  1  0
 74 77  1  0
 78 79  2  0
 78 80  2  0
 81 82  1  0
 81 83  1  0
 81 84  1  0
 85 86  1  0
 85 87  1  0
 85 88  1  0
 89 90  1  0
 89 91  1  0
 89 92  1  0
 93 94  1  0
 93 95  1  0
 93 96  1  0
 97 98  1  0
 97 99  1  0
 97100  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_57

> <OBJECTID>
9223372268786352140

> <index>
57

> <pki-trypsin>
6.3369999

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.23038566514926

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.53920386963805

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.106614234850744

$$$$
ligand_72
  SciTegic09162216423D

 67 70  0  0  0  0            999 V2000
   -0.8300   -0.2190    0.9940 N   0  0
   -1.3170    0.4380    1.6140 H   0  0
    0.6910    0.1100    0.7910 C   0  0  3  0  0  0
    0.8760    0.3090   -0.2670 H   0  0
    1.5960   -1.1310    1.1770 C   0  0
    2.9550   -1.1980    0.7320 N   0  0
    1.1430   -1.9810    1.9310 O   0  0
    1.1080    1.3350    1.6470 C   0  0
    2.1960    1.4580    1.6250 H   0  0
    0.8510    1.1190    2.6910 H   0  0
    0.4890    2.6810    1.2630 C   0  0
    0.2470    3.6240    2.2640 C   0  0
    0.4600    3.3820    3.3010 H   0  0
    0.2200    3.0490   -0.0670 C   0  0
    0.4670    2.3540   -0.8640 H   0  0
   -0.2750    4.8760    1.9560 C   0  0
   -0.4510    5.5940    2.7540 H   0  0
   -0.4090    4.2770   -0.3940 C   0  0
   -0.6100    5.2050    0.6440 C   0  0
   -1.0600    6.1830    0.4560 H   0  0
    3.6550   -2.4640    0.9820 C   0  0
    3.1760   -3.0140    1.7970 H   0  0
    3.5490   -3.0730    0.0790 H   0  0
    5.1340   -2.2650    1.3260 C   0  0
    5.2280   -1.7200    2.2720 H   0  0
    5.6180   -3.2360    1.4670 H   0  0
    5.8530   -1.4750    0.2690 N   0  0
    5.1670   -0.1850   -0.1090 C   0  0
    5.3610    0.5300    0.6970 H   0  0
    5.6040    0.2360   -1.0180 H   0  0
    3.6070   -0.3470   -0.2920 C   0  0
    3.4020   -0.8210   -1.2590 H   0  0
    3.1310    0.6360   -0.3160 H   0  0
    6.9470   -2.2460   -0.8190 S   0  0
    7.6940   -3.2430   -0.0820 O   0  0
    7.6070   -1.2150   -1.5890 O   0  0
    5.8120   -3.0970   -1.9010 C   0  0
    6.4010   -3.5790   -2.6860 H   0  0
    5.2720   -3.8530   -1.3250 H   0  0
    5.1280   -2.3670   -2.3420 H   0  0
   -1.4910    3.4340   -2.3500 N   0  3
   -1.8970    3.4930   -3.2730 H   0  0
   -1.5730    2.5230   -1.8670 H   0  0
   -0.9630    4.4940   -1.7500 C   0  0
   -0.8970    5.6920   -2.3260 N   0  0
   -0.4410    6.4580   -1.8460 H   0  0
   -1.2400    5.8700   -3.2640 H   0  0
   -5.1750   -2.4920   -0.2770 C   0  0
   -6.0520   -1.5430    0.3270 C   0  0
   -7.4200   -1.8600    0.4630 C   0  0
   -8.1290   -1.1680    0.9200 H   0  0
   -7.8980   -3.0800   -0.0010 C   0  0
   -8.9540   -3.3180    0.0970 H   0  0
   -7.0430   -4.0060   -0.5860 C   0  0
   -7.4330   -4.9540   -0.9410 H   0  0
   -5.6900   -3.7200   -0.7220 C   0  0
   -5.0460   -4.4590   -1.1920 H   0  0
   -3.8180   -2.1760   -0.4460 C   0  0
   -3.1470   -2.8690   -0.9450 H   0  0
   -3.3290   -0.9400   -0.0160 C   0  0
   -4.1800    0.0040    0.5690 C   0  0
   -3.8110    0.9840    0.8580 H   0  0
   -5.5320   -0.3040    0.7470 C   0  0
   -6.1870    0.4430    1.1880 H   0  0
   -1.6400   -0.4560   -0.4850 S   0  0
   -0.9840   -1.5660   -1.1450 O   0  0
   -1.7210    0.8470   -1.1360 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 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 44  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 48 56  2  0
 48 58  1  0
 49 50  2  0
 49 63  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 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_72

> <OBJECTID>
9223372273081319436

> <index>
73

> <pki-trypsin>
6.721

> <Group_ID_accl>
2

> <MY_2D_QSAR>
6.71090211566049

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.82054056800629

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.00978843395119e-002

$$$$
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
 15 18  2  0
 17 18  1  0
 17 27  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 31 32  1  0
 31 39  2  0
 31 41  1  0
 32 33  2  0
 32 46  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  2  0
 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

> <Group_ID_accl>
2

> <MY_2D_QSAR>
4.46766322427218

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
6.63607037390002

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
7.03368757278149e-002

$$$$
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
    6.1820   -4.4920   -0.0880 H   0  0
    5.1590   -2.6630   -0.5450 C   0  0
    5.6530   -2.1920    0.3120 H   0  0
    5.7450   -2.3980   -1.4310 H   0  0
    3.7490   -2.0890   -0.6700 C   0  0
    3.2750   -2.4120   -1.6030 H   0  0
    3.8150   -1.0010   -0.7080 H   0  0
    4.7590   -4.9320   -1.6150 C   0  0
    3.7460   -4.6820   -1.9420 H   0  0
    5.4440   -4.6880   -2.4330 H   0  0
    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
    3.1570    5.5120   -2.2610 N   0  0
    3.9460    5.9200   -1.7720 H   0  0
    2.9320    5.8680   -3.1800 H   0  0
   -4.6480    0.1930   -0.4560 C   0  0
   -4.9180    0.8220    0.7640 C   0  0
   -3.3120    0.1230   -0.8930 C   0  0
   -3.0510   -0.4270   -1.7960 H   0  0
   -2.3130    0.7290   -0.0980 C   0  0
   -2.6130    1.4110    1.0830 C   0  0
   -1.8480    1.8780    1.6940 H   0  0
   -3.9180    1.4450    1.5190 C   0  0
   -4.1550    1.9240    2.4680 H   0  0
   -0.5760    0.4610   -0.4550 S   0  0
   -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
  4  6  1  0
  4  9  1  0
  6  7  1  0
  6  8  2  0
  7 22  1  0
  7 33  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 17 20  2  0
 19 20  1  0
 19 43  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 36  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 47 48  1  0
 47 49  2  0
 47 59  1  0
 48 54  2  0
 48 62  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 51 56  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  2  0
 56 58  2  0
 59 60  1  0
 59 71  2  0
 60 61  1  0
 60 63  2  0
 61 62  1  0
 61 69  2  0
 62 72  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
M  CHG  2   1   1  40   1
M  END
> <Name>
ligand_14

> <OBJECTID>
9223372281671254028

> <index>
14

> <pki-trypsin>
7.131

> <Group_ID_accl>
5

> <MY_2D_QSAR>
7.13100000132299

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.20770928137948

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-1.322989717778e-009

$$$$
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
    2.6780    0.8780    0.4510 C   0  0
    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
    6.1040   -4.4520   -0.6320 H   0  0
    4.4140   -3.9930   -0.8190 H   0  0
    5.7240   -3.1660   -2.3090 C   0  0
    6.7750   -2.8760   -2.4060 H   0  0
    5.5490   -3.9950   -3.0030 H   0  0
    4.8290   -1.9970   -2.6670 C   0  0
    5.0520   -1.6650   -3.6850 H   0  0
    3.7830   -2.3180   -2.6600 H   0  0
    5.0130   -0.8350   -1.6970 C   0  0
    4.2900   -0.0530   -1.9440 H   0  0
    6.0300   -0.4260   -1.7460 H   0  0
   -2.5600    2.9460   -2.8090 N   0  3
   -2.6980    2.7540   -3.7920 H   0  0
   -2.4180    2.1320   -2.1890 H   0  0
   -2.5800    4.1840   -2.3360 C   0  0
   -2.7670    5.2360   -3.1280 N   0  0
   -2.7060    6.1790   -2.7600 H   0  0
   -2.9010    5.1300   -4.1260 H   0  0
   -5.0320   -3.1060   -0.0120 C   0  0
   -6.1280   -2.2770    0.3710 C   0  0
   -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
   -8.6200   -4.6220    0.2400 H   0  0
   -6.5550   -4.9960   -0.2020 C   0  0
   -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
  3  5  1  0
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 34  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 55  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 31  1  0
 29 30  1  0
 29 37  1  0
 29 49  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 59 67  2  0
 59 69  1  0
 60 61  2  0
 60 74  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 69 70  1  0
 69 71  2  0
 71 72  1  0
 71 76  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 76 77  2  0
 76 78  2  0
M  CHG  2  29   1  52   1
M  END
> <Name>
ligand_67

> <OBJECTID>
9223372285966221324

> <index>
67

> <pki-trypsin>
6

> <Group_ID_accl>
1

> <MY_2D_QSAR>
5.84555791013215

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.718497823034

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.154442089867848

$$$$
ligand_32
  SciTegic09162216423D

 89 91  0  0  1  0            999 V2000
   -0.1310    0.5180    0.8060 N   0  3
   -0.3440   -0.1030    1.6040 H   0  0
    1.3620    0.7510    0.7190 C   0  0  3  0  0  0
    1.6340    1.0190   -0.3070 H   0  0
    2.0740   -0.5730    1.1180 C   0  0
    1.5430   -1.3010    1.9480 O   0  0
    1.7700    1.8670    1.7130 C   0  0
    2.8570    1.8480    1.8500 H   0  0
    1.3310    1.6490    2.6940 H   0  0
    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
    1.7500    6.4540    2.5320 H   0  0
    0.3220    4.9290   -0.1840 C   0  0
    0.7480    5.9450    0.6930 C   0  0
    0.5630    6.9900    0.4700 H   0  0
   -1.1070    6.3770   -1.5070 N   0  3
   -1.2120    6.9490   -0.6810 H   0  0
   -1.5930    6.6730   -2.3460 H   0  0
   -0.4590    5.2340   -1.4180 C   0  0
   -0.4960    4.3660   -2.4160 N   0  0
   -0.1150    3.4260   -2.3260 H   0  0
   -0.9830    4.5800   -3.2810 H   0  0
    5.7780   -1.7250   -0.9570 C   0  0
    5.6380   -1.7640   -2.0430 H   0  0
    5.5320   -0.2690   -0.4920 C   0  0
    6.0090   -0.1000    0.4810 H   0  0
    6.0000    0.4280   -1.1940 H   0  0
    4.0370    0.0530   -0.3840 C   0  0
    3.9070    1.0900   -0.0670 H   0  0
    3.5510   -0.0630   -1.3590 H   0  0
    3.3480   -0.8360    0.5620 N   0  0
    4.0260   -2.0950    0.8970 C   0  0
    4.7360   -1.8810    1.7040 H   0  0
    3.2990   -2.8160    1.2840 H   0  0
    4.7560   -2.6970   -0.3100 C   0  0
    4.0060   -2.9580   -1.0650 H   0  0
    5.2280   -3.6370   -0.0100 H   0  0
    7.2350   -2.1840   -0.7210 C   0  0
    7.5910   -3.3550   -0.6730 O   0  0
    8.0960   -1.1200   -0.8140 O   0  0
    9.4760   -1.4920   -0.7340 C   0  0
    9.6760   -2.0100    0.2100 H   0  0
    9.7460   -2.1220   -1.5870 H   0  0
   10.0770   -0.5790   -0.7660 H   0  0
   -2.5040   -0.6790   -0.1140 C   0  0
   -3.7120    0.1070   -0.2190 C   0  0
   -4.9360   -0.5820   -0.2540 C   0  0
   -5.8570   -0.0180   -0.3760 H   0  0
   -5.0270   -1.9640   -0.1240 C   0  0
   -3.8650   -2.6910    0.1300 C   0  0
   -3.9520   -3.7610    0.2920 H   0  0
   -2.5970   -2.0870    0.1660 C   0  0
   -1.3930   -2.9650    0.5480 C   0  0
   -0.5060   -2.3490    0.6710 H   0  0
   -3.8530    1.6430   -0.1910 C   0  0
   -4.8230    1.8380    0.2830 H   0  0
   -6.3900   -2.6420   -0.2060 C   0  0
   -7.1440   -1.8860   -0.4560 H   0  0
   -6.4230   -3.7000   -1.3160 C   0  0
   -6.1360   -3.2640   -2.2790 H   0  0
   -5.7420   -4.5320   -1.1070 H   0  0
   -7.4310   -4.1140   -1.4220 H   0  0
   -0.8530    0.0060   -0.6550 S   0  0
   -0.0590   -1.0770   -1.1940 O   0  0
   -1.0690    1.1810   -1.4740 O   0  0
   -1.6020   -3.6410    1.9110 C   0  0
   -2.4150   -4.3740    1.8900 H   0  0
   -0.6930   -4.1680    2.2180 H   0  0
   -1.8350   -2.9000    2.6830 H   0  0
   -1.1070   -4.0210   -0.5280 C   0  0
   -0.9830   -3.5620   -1.5130 H   0  0
   -0.1880   -4.5680   -0.2930 H   0  0
   -1.9180   -4.7530   -0.6030 H   0  0
   -3.9600    2.2610   -1.5910 C   0  0
   -4.8180    1.8480   -2.1300 H   0  0
   -4.1020    3.3440   -1.5240 H   0  0
   -3.0790    2.0790   -2.2050 H   0  0
   -2.8730    2.3920    0.7160 C   0  0
   -1.9160    2.5690    0.2370 H   0  0
   -3.2770    3.3770    0.9690 H   0  0
   -2.7030    1.8530    1.6540 H   0  0
   -6.7830   -3.2590    1.1410 C   0  0
   -6.1030   -4.0670    1.4310 H   0  0
   -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
  5  6  2  0
  5 35  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
 17 23  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 27 39  1  0
 27 42  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 49 50  1  0
 49 56  2  0
 49 67  1  0
 50 51  2  0
 50 59  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 61  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 70  1  0
 57 74  1  0
 59 60  1  0
 59 78  1  0
 59 82  1  0
 61 62  1  0
 61 63  1  0
 61 86  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 67 68  2  0
 67 69  2  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
 74 75  1  0
 74 76  1  0
 74 77  1  0
 78 79  1  0
 78 80  1  0
 78 81  1  0
 82 83  1  0
 82 84  1  0
 82 85  1  0
 86 87  1  0
 86 88  1  0
 86 89  1  0
M  CHG  2   1   1  20   1
M  END
> <Name>
ligand_32

> <OBJECTID>
9223372290261188620

> <index>
33

> <pki-trypsin>
6.5689998

> <Group_ID_accl>
3

> <MY_2D_QSAR>
6.68593730222606

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.30113399320384

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.116937502226058

$$$$
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
    5.5120   -2.6860    0.7330 C   0  0
    6.3300   -2.1060    1.1750 H   0  0
    5.9420   -3.6070    0.3230 H   0  0
    4.8900   -1.9100   -0.4050 C   0  0
    3.4830   -1.7910   -0.5590 C   0  0
    3.0030   -1.1590   -1.7270 C   0  0
    1.9470   -1.1230   -1.9630 H   0  0
    3.8910   -0.6350   -2.6740 C   0  0
    3.5100   -0.1790   -3.5830 H   0  0
    5.2670   -0.7250   -2.4870 C   0  0
    5.9470   -0.3210   -3.2310 H   0  0
    5.7620   -1.3680   -1.3630 C   0  0
    6.8370   -1.4690   -1.2430 H   0  0
   -0.5190    3.5380   -2.0020 N   0  3
   -0.9080    3.8350   -2.8830 H   0  0
   -0.8420    2.6280   -1.6330 H   0  0
    0.3270    4.2990   -1.3220 C   0  0
    0.7340    5.4840   -1.7610 N   0  0
    1.4100    6.0200   -1.2280 H   0  0
    0.4050    5.8830   -2.6320 H   0  0
   -5.5480   -1.4210   -0.4560 C   0  0
   -6.1160   -0.3650    0.3130 C   0  0
   -7.5140   -0.3150    0.4750 C   0  0
   -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
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 38  2  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 47 48  1  0
 47 55  2  0
 47 57  1  0
 48 49  2  0
 48 62  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 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

> <Group_ID_accl>
5

> <MY_2D_QSAR>
5.82399989884725

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.23527586273155

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.15274811918198e-009

$$$$
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
    0.4520   -2.6580    1.2300 O   0  0
    1.0160    0.6510    1.2530 C   0  0
    2.1020    0.6170    1.1110 H   0  0
    0.8390    0.3610    2.2970 H   0  0
    0.5900    2.1120    1.0800 C   0  0
    0.7020    2.9850    2.1690 C   0  0
    1.0580    2.6220    3.1300 H   0  0
    0.1720    2.6550   -0.1490 C   0  0
    0.1530    2.0200   -1.0280 H   0  0
    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
    2.6440   -3.5710    1.3240 H   0  0
    2.8900   -3.8720   -0.4010 H   0  0
    4.5300   -2.8400    0.5820 C   0  0
    4.6700   -2.2040    1.4640 H   0  0
    5.0750   -3.7710    0.7710 H   0  0
    5.0880   -2.1420   -0.6630 C   0  0
    4.9710   -2.8160   -1.5210 H   0  0
    4.2990   -0.8640   -0.9600 C   0  0
    4.4170   -0.1380   -0.1490 H   0  0
    4.6760   -0.3880   -1.8720 H   0  0
    2.8220   -1.1870   -1.1180 C   0  0
    2.6540   -1.8090   -2.0050 H   0  0
    2.2820   -0.2550   -1.2720 H   0  0
    6.5840   -1.8800   -0.5300 C   0  0
    7.3860   -2.6000   -1.1000 O   0  0
    6.9490   -0.8610    0.3350 N   0  0
    6.2480   -0.4130    0.9120 H   0  0
    8.3400   -0.5820    0.6100 C   0  0
    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
   -1.6520    3.5730   -2.1760 N   0  3
   -2.1150    3.8050   -3.0440 H   0  0
   -1.8280    2.6290   -1.7940 H   0  0
   -0.9080    4.4580   -1.5270 C   0  0
   -0.7040    5.6920   -1.9800 N   0  0
   -0.0760    6.3150   -1.4860 H   0  0
   -1.1020    6.0340   -2.8480 H   0  0
   -5.9390   -1.9310   -0.3060 C   0  0
   -6.5640   -0.9520    0.5220 C   0  0
   -7.9400   -1.0760    0.8170 C   0  0
   -8.4610   -0.3540    1.4490 H   0  0
   -8.6680   -2.1380    0.2950 C   0  0
   -9.7270   -2.2280    0.5230 H   0  0
   -8.0600   -3.0880   -0.5160 C   0  0
   -8.6450   -3.9110   -0.9160 H   0  0
   -6.7060   -2.9890   -0.8160 C   0  0
   -6.2580   -3.7430   -1.4590 H   0  0
   -4.5750   -1.8090   -0.6220 C   0  0
   -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
  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 46  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 50 58  2  0
 50 60  1  0
 51 52  2  0
 51 65  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 60 61  1  0
 60 62  2  0
 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_34

> <OBJECTID>
9223372298851123212

> <index>
34

> <pki-trypsin>
6.796

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.7768825109526

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.61920146189255

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
1.91174890474031e-002

$$$$
ligand_80
  SciTegic09162216423D

 69 72  0  0  1  0            999 V2000
   -0.8160   -0.6190    0.9200 N   0  0
   -1.1920    0.0750    1.5720 H   0  0
    0.6860   -0.4960    0.7610 C   0  0  3  0  0  0
    0.9140   -0.2780   -0.2780 H   0  0
    1.3210   -1.8560    1.1660 C   0  0
    2.5530   -2.1940    0.5390 N   0  0
    0.8840   -2.4670    2.1370 O   0  0
    1.2410    0.6420    1.6780 C   0  0
    2.3350    0.6380    1.6380 H   0  0
    0.9740    0.4150    2.7180 H   0  0
    0.7730    2.0700    1.3570 C   0  0
    0.5760    3.0030    2.3880 C   0  0
    0.7080    2.7040    3.4240 H   0  0
    0.6330    2.5240    0.0380 C   0  0
    0.8510    1.8450   -0.7800 H   0  0
    0.2280    4.3270    2.1050 C   0  0
    0.0970    5.0370    2.9200 H   0  0
    0.2160    3.8330   -0.2730 C   0  0
    0.0460    4.7450    0.7860 C   0  0
   -0.2440    5.7820    0.6040 H   0  0
    3.2440   -3.3480    1.1320 C   0  0
    3.1560   -3.2990    2.2220 H   0  0
    2.7230   -4.2540    0.7990 H   0  0
    4.7180   -3.4120    0.7530 C   0  0
    5.2510   -2.5610    1.1890 H   0  0
    5.1620   -4.3180    1.1760 H   0  0
    4.8950   -3.4170   -0.7610 C   0  0
    4.4520   -4.3310   -1.1710 H   0  0
    5.9640   -3.4460   -1.0000 H   0  0
    4.2300   -2.1990   -1.4120 C   0  0  3  0  0  0
    4.1950   -2.3660   -2.4950 H   0  0
    2.7600   -2.0280   -0.9320 C   0  0
    2.3890   -1.0560   -1.2540 H   0  0
    2.1250   -2.7790   -1.4170 H   0  0
    5.1320   -0.9580   -1.2380 C   0  0
    6.1570   -0.8090   -1.8930 O   0  0
    4.7540   -0.1370   -0.1900 N   0  0
    3.9670   -0.4060    0.3910 H   0  0
    5.5850    0.9520    0.2620 C   0  0
    6.3400    0.5510    0.9440 H   0  0
    6.0730    1.4290   -0.5930 H   0  0
    4.9550    1.6740    0.7870 H   0  0
   -0.8120    3.2520   -2.3540 N   0  3
   -1.0920    3.4110   -3.3120 H   0  0
   -1.0410    2.3340   -1.9370 H   0  0
   -0.1470    4.1680   -1.6620 C   0  0
    0.1730    5.3490   -2.1810 N   0  0
    0.7210    6.0140   -1.6460 H   0  0
   -0.0560    5.5890   -3.1360 H   0  0
   -5.6570   -1.5630   -0.4300 C   0  0
   -6.1980   -0.4530    0.2860 C   0  0
   -7.6020   -0.3500    0.4360 C   0  0
   -8.0650    0.4790    0.9730 H   0  0
   -8.4310   -1.3200   -0.1140 C   0  0
   -9.5080   -1.2330   -0.0010 H   0  0
   -7.9030   -2.4020   -0.8040 C   0  0
   -8.5650   -3.1510   -1.2260 H   0  0
   -6.5280   -2.5270   -0.9640 C   0  0
   -6.1440   -3.3800   -1.5200 H   0  0
   -4.2670   -1.6600   -0.6170 C   0  0
   -3.8440   -2.4840   -1.1870 H   0  0
   -3.4210   -0.6730   -0.1000 C   0  0
   -3.9370    0.4090    0.6190 C   0  0
   -3.2770    1.1750    1.0110 H   0  0
   -5.3200    0.5150    0.8090 C   0  0
   -5.7180    1.3670    1.3590 H   0  0
   -1.6600   -0.6850   -0.5680 S   0  0
   -1.3370   -1.9550   -1.1850 O   0  0
   -1.3760    0.5620   -1.2680 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
  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 46  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 50 58  2  0
 50 60  1  0
 51 52  2  0
 51 65  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 60 61  1  0
 60 62  2  0
 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

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.38420518882531

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.6399478465771

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.124794611174694

$$$$
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
    5.2160   -0.7750    0.0280 H   0  0
    5.2870   -0.8880   -1.7300 H   0  0
    3.3510   -1.3260   -0.8920 C   0  0
    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
    0.8360    6.3570   -1.3920 H   0  0
   -0.1000    6.0990   -2.8270 H   0  0
   -5.4600   -1.5090   -0.2990 C   0  0
   -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
 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 42  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 46 54  2  0
 46 56  1  0
 47 48  2  0
 47 61  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  2  0
 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  1  39   1
M  END
> <Name>
ligand_4

> <OBJECTID>
9223372307441057804

> <index>
4

> <pki-trypsin>
6.8540001

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.66622522793139

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.59512160057376

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.187774872068611

$$$$
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
    5.6170   -1.3630    0.0280 H   0  0
    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
   -0.4720    2.6720   -1.8810 H   0  0
    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
  3  8  1  0
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 33  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 39  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 51  2  0
 43 53  1  0
 44 45  2  0
 44 58  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 60 61  2  0
 60 62  2  0
M  CHG  1  36   1
M  END
> <Name>
ligand_24

> <OBJECTID>
9223372311736025100

> <index>
24

> <pki-trypsin>
6.4809999

> <Group_ID_accl>
5

> <MY_2D_QSAR>
6.40360160037067

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
4.298029807032

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
7.73982996293308e-002

$$$$
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
    4.9880   -0.7730   -1.0570 C   0  0
    3.5760   -0.8940   -1.1630 C   0  0
    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
    3.1570    1.1930   -3.8430 H   0  0
    5.0430    0.7850   -2.9060 C   0  0
    5.6020    1.4260   -3.5810 H   0  0
    5.7050    0.0760   -1.9110 C   0  0
    6.7830    0.1720   -1.8180 H   0  0
    5.7820   -3.3850    1.5880 C   0  0
    5.4120   -4.4860    1.9570 O   0  0
    6.7220   -2.6800    2.2420 O   0  0
    7.0640   -3.2650    2.9490 H   0  0
   -1.3560    3.7700   -1.4590 N   0  3
   -1.8170    4.1480   -2.2750 H   0  0
   -1.5000    2.7650   -1.2670 H   0  0
   -0.6350    4.5270   -0.6440 C   0  0
   -0.4420    5.8240   -0.8570 N   0  0
    0.1580    6.3610   -0.2400 H   0  0
   -0.8560    6.3140   -1.6410 H   0  0
   -5.4100   -2.1220   -0.4730 C   0  0
   -6.0300   -1.3140    0.5260 C   0  0
   -7.3920   -1.5260    0.8320 C   0  0
   -7.9110   -0.9360    1.5870 H   0  0
   -8.1090   -2.5070    0.1560 C   0  0
   -9.1570   -2.6640    0.3920 H   0  0
   -7.5030   -3.2930   -0.8160 C   0  0
   -8.0800   -4.0520   -1.3340 H   0  0
   -6.1630   -3.1060   -1.1310 C   0  0
   -5.7170   -3.7290   -1.9020 H   0  0
   -4.0630   -1.9080   -0.8020 C   0  0
   -3.5840   -2.4920   -1.5840 H   0  0
   -3.3340   -0.9140   -0.1530 C   0  0
   -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
   -5.7260    0.3110    1.9280 H   0  0
   -1.6710   -0.5220   -0.7740 S   0  0
   -1.3270   -1.4720   -1.8100 O   0  0
   -1.6320    0.9090   -1.0400 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 28  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  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 37  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 35  2  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 48 56  2  0
 48 58  1  0
 49 50  2  0
 49 63  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 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_71

> <OBJECTID>
9223372316030992396

> <index>
71

> <pki-trypsin>
4.5089998

> <Group_ID_accl>
3

> <MY_2D_QSAR>
4.50899980099855

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24396344851181

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-9.9855057555942e-010

$$$$
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
    1.6420   -2.0560    0.7210 C   0  0
    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
    1.5210    2.4430   -0.0400 C   0  0
    1.4580    1.7900   -0.9040 H   0  0
    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
    4.7670   -5.3940    0.1090 H   0  0
    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
    5.7900   -1.8510    0.0750 H   0  0
    5.7880   -1.7420   -1.7080 H   0  0
    3.7430   -1.7140   -0.8060 C   0  0
    3.2980   -1.8660   -1.7960 H   0  0
    3.6710   -0.6470   -0.5880 H   0  0
   -0.0940    3.5750   -2.1380 N   0  3
   -0.5110    3.8540   -3.0150 H   0  0
   -0.4290    2.6840   -1.7320 H   0  0
    0.7660    4.3540   -1.4950 C   0  0
    1.1690    5.5310   -1.9700 N   0  0
    1.8670    6.0670   -1.4680 H   0  0
    0.8450    5.9100   -2.8540 H   0  0
   -5.3030   -1.1270   -0.2290 C   0  0
   -5.7880   -0.0370    0.5550 C   0  0
   -7.1720    0.0530    0.8280 C   0  0
   -7.5890    0.8660    1.4230 H   0  0
   -8.0410   -0.9100    0.3290 C   0  0
   -9.1050   -0.8350    0.5390 H   0  0
   -7.5680   -1.9680   -0.4380 C   0  0
   -8.2620   -2.7090   -0.8220 H   0  0
   -6.2100   -2.0790   -0.7170 C   0  0
   -5.8700   -2.9130   -1.3260 H   0  0
   -3.9310   -1.2180   -0.5200 C   0  0
   -3.5490   -2.0230   -1.1430 H   0  0
   -3.0490   -0.2500   -0.0360 C   0  0
   -3.5140    0.8320    0.7200 C   0  0
   -2.8350    1.6090    1.0580 H   0  0
   -4.8760    0.9290    1.0180 C   0  0
   -5.2270    1.7790    1.5970 H   0  0
   -1.3260   -0.2620   -0.6190 S   0  0
   -1.1080   -1.4390   -1.4350 O   0  0
   -1.0370    1.0660   -1.1480 O   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
  5  6  1  0
  5  7  2  0
  6 21  1  0
  6 33  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 39  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 51  2  0
 43 53  1  0
 44 45  2  0
 44 58  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 60 61  2  0
 60 62  2  0
M  CHG  2  27   1  36   1
M  END
> <Name>
ligand_48

> <OBJECTID>
9223372320325959692

> <index>
48

> <pki-trypsin>
6.658

> <Group_ID_accl>
2

> <MY_2D_QSAR>
6.39694367543788

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.45115171535754

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
0.26105632456212

$$$$
ligand_18
  SciTegic09162216423D

 64 67  0  0  1  0            999 V2000
   -0.4540   -0.4850    0.8400 N   0  0
   -0.5780   -1.3460    1.4060 H   0  0
    1.0160   -0.1950    0.5980 C   0  0  3  0  0  0
    1.1750    0.0430   -0.4560 H   0  0
    1.7530   -1.5200    0.9350 C   0  0
    3.0440   -1.7280    0.4010 N   0  0
    1.2230   -2.3170    1.7020 O   0  0
    1.5350    0.9390    1.5240 C   0  0
    2.6300    0.9710    1.4780 H   0  0
    1.2840    0.6770    2.5590 H   0  0
    1.0350    2.3600    1.2530 C   0  0
    1.0090    3.2830    2.3060 C   0  0
    1.3090    2.9740    3.3050 H   0  0
    0.6890    2.8230   -0.0270 C   0  0
    0.7810    2.1510   -0.8720 H   0  0
    0.6140    4.6010    2.0950 C   0  0
    0.6060    5.2990    2.9290 H   0  0
    0.2030    4.1340   -0.2540 C   0  0
    0.2030    5.0270    0.8330 C   0  0
   -0.1360    6.0570    0.7230 H   0  0
    3.6160   -3.0630    0.6210 C   0  0
    3.3130   -3.4350    1.6060 H   0  0
    3.1780   -3.7320   -0.1290 H   0  0
    5.1360   -3.0870    0.5260 C   0  0
    5.5640   -2.5390    1.3740 H   0  0
    5.4870   -4.1210    0.6060 H   0  0
    5.6090   -2.4640   -0.7880 C   0  0
    5.2360   -3.0460   -1.6390 H   0  0
    5.0830   -1.0290   -0.8770 C   0  0
    5.5240   -0.4240   -0.0760 H   0  0
    5.3920   -0.5700   -1.8220 H   0  0
    3.5590   -0.9870   -0.7650 C   0  0
    3.0980   -1.4240   -1.6580 H   0  0
    3.2430    0.0570   -0.7090 H   0  0
    7.1280   -2.4610   -0.8810 C   0  0
    7.5490   -1.8950   -1.7290 H   0  0
    7.8480   -3.2080   -0.2330 O   0  0
   -1.0340    3.5480   -2.2190 N   0  3
   -1.4610    3.7280   -3.1190 H   0  0
   -1.1900    2.6170   -1.7990 H   0  0
   -0.3770    4.4970   -1.5670 C   0  0
   -0.1960    5.7130   -2.0710 N   0  0
    0.3640    6.3920   -1.5690 H   0  0
   -0.5490    5.9860   -2.9810 H   0  0
   -5.1080   -2.0720   -0.2580 C   0  0
   -5.8230   -1.0810    0.4780 C   0  0
   -7.2070   -1.2530    0.6870 C   0  0
   -7.7980   -0.5240    1.2420 H   0  0
   -7.8510   -2.3740    0.1760 C   0  0
   -8.9180   -2.5010    0.3380 H   0  0
   -7.1500   -3.3390   -0.5370 C   0  0
   -7.6700   -4.2080   -0.9280 H   0  0
   -5.7860   -3.1920   -0.7530 C   0  0
   -5.2560   -3.9550   -1.3160 H   0  0
   -3.7410   -1.9030   -0.5040 C   0  0
   -3.1990   -2.6290   -1.1030 H   0  0
   -3.0760   -0.7770   -0.0200 C   0  0
   -3.7610    0.2040    0.7070 C   0  0
   -3.2440    1.0930    1.0570 H   0  0
   -5.1300    0.0460    0.9580 C   0  0
   -5.6600    0.8140    1.5170 H   0  0
   -1.3800   -0.4590   -0.5910 S   0  0
   -0.9460   -1.5850   -1.3910 O   0  0
   -1.3570    0.8930   -1.1380 O   0  0
  1  2  1  0
  1  3  1  0
  1 62  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
 18 41  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 35  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 35 37  2  0
 38 39  1  0
 38 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 45 53  2  0
 45 55  1  0
 46 47  2  0
 46 60  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 57 62  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 62 63  2  0
 62 64  2  0
M  CHG  1  38   1
M  END
> <Name>
ligand_18

> <OBJECTID>
9223372324620926988

> <index>
19

> <pki-trypsin>
6.658

> <Group_ID_accl>
4

> <MY_2D_QSAR>
6.81244209002735

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
7.72066913277469

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.154442090027352

$$$$
ligand_56
  SciTegic09162216423D

 61 62  0  0  1  0            999 V2000
    0.9420   -0.9970    1.1220 N   0  0
    1.4100   -0.6770    1.9630 H   0  0
   -0.4340   -0.6110    0.8940 C   0  0  3  0  0  0
   -0.6380   -0.6680   -0.1720 H   0  0
   -0.5510    0.8370    1.4430 C   0  0
   -0.5150    1.0190    2.6550 O   0  0
   -1.3900   -1.5660    1.6340 C   0  0
   -1.2180   -1.5180    2.7160 H   0  0
   -1.1920   -2.6030    1.3390 H   0  0
   -2.8410   -1.2480    1.3180 C   0  0
   -3.7180   -0.8940    2.3500 C   0  0
   -3.3740   -0.8670    3.3800 H   0  0
   -3.3190   -1.2720   -0.0050 C   0  0
   -2.6540   -1.5540   -0.8180 H   0  0
   -5.0390   -0.5590    2.0680 C   0  0
   -5.7120   -0.2930    2.8780 H   0  0
   -4.6350   -0.8960   -0.3020 C   0  0
   -5.4930   -0.5490    0.7520 C   0  0
   -6.5240   -0.2650    0.5540 H   0  0
    1.6910   -1.7270    0.2510 C   0  0
    1.2850   -2.1830   -0.8060 O   0  0
    2.9770   -1.7900    0.7160 O   0  0
    4.0160   -2.4200   -0.0800 C   0  0
    3.7110   -3.9160   -0.2970 C   0  0
    2.8290   -4.0700   -0.9270 H   0  0
    4.5530   -4.4240   -0.7800 H   0  0
    3.5090   -4.4140    0.6600 H   0  0
    5.3000   -2.2930    0.7570 C   0  0
    5.5290   -1.2400    0.9590 H   0  0
    5.1810   -2.7840    1.7310 H   0  0
    6.1610   -2.7400    0.2490 H   0  0
    4.2210   -1.6750   -1.4140 C   0  0
    3.3570   -1.7810   -2.0760 H   0  0
    4.3600   -0.6040   -1.2400 H   0  0
    5.0980   -2.0560   -1.9490 H   0  0
   -5.3620   -1.8680   -2.3810 N   0  3
   -5.1920   -2.7940   -2.0000 H   0  0
   -5.7660   -1.8140   -3.3100 H   0  0
   -5.0880   -0.7830   -1.6840 C   0  0
   -5.3640    0.4160   -2.1650 N   0  0
   -5.1810    1.2390   -1.6000 H   0  0
   -5.7840    0.5540   -3.0780 H   0  0
    1.5210    3.7030   -0.6420 C   0  0
    0.8920    4.3790   -1.2340 H   0  0
    1.1000    3.8120    0.8360 C   0  0
    1.7950    3.2400    1.4610 H   0  0
    1.1500    4.8550    1.1670 H   0  0
   -0.3130    3.2770    1.0470 C   0  0
   -0.5740    3.3090    2.1090 H   0  0
   -1.0430    3.8930    0.5100 H   0  0
   -0.4110    1.9100    0.5290 N   0  0
   -0.1070    1.7940   -0.9030 C   0  0
   -0.2310    0.7810   -1.2780 H   0  0
   -0.8220    2.4230   -1.4430 H   0  0
    1.3200    2.2680   -1.1630 C   0  0
    1.5310    2.2240   -2.2370 H   0  0
    2.0250    1.5890   -0.6660 H   0  0
    2.9770    4.1370   -0.8150 C   0  0
    3.6540    3.5000   -0.2380 H   0  0
    3.2740    4.0820   -1.8670 H   0  0
    3.1150    5.1700   -0.4800 H   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  2  0
  5 51  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
 17 39  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 23 32  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 45  1  0
 43 55  1  0
 43 58  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
M  CHG  1  36   1
M  END
> <Name>
ligand_56

> <OBJECTID>
9223372328915894284

> <index>
56

> <pki-trypsin>
4.8540001

> <Group_ID_accl>
2

> <MY_2D_QSAR>
4.854000100277

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
8.24699461579973

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-2.77001532822396e-010

$$$$
ligand_33
  SciTegic09162216423D

 68 71  0  0  1  0            999 V2000
   -0.9150   -0.3980    0.9210 N   0  0
   -1.2520    0.2960    1.5920 H   0  0
    0.5930   -0.3590    0.7730 C   0  0  3  0  0  0
    0.8290   -0.1710   -0.2740 H   0  0
    1.1250   -1.7550    1.1960 C   0  0
    2.3430   -2.1810    0.6120 N   0  0
    0.5800   -2.3840    2.0980 O   0  0
    1.2370    0.7270    1.6830 C   0  0
    2.3290    0.6350    1.6330 H   0  0
    0.9610    0.5120    2.7220 H   0  0
    0.8910    2.1880    1.3830 C   0  0
    0.9070    3.1170    2.4280 C   0  0
    1.1250    2.7910    3.4410 H   0  0
    0.6510    2.6700    0.0860 C   0  0
    0.7210    1.9830   -0.7500 H   0  0
    0.6440    4.4660    2.1940 C   0  0
    0.6590    5.1650    3.0260 H   0  0
    0.3060    4.0200   -0.1700 C   0  0
    0.3360    4.9180    0.9120 C   0  0
    0.1040    5.9770    0.7820 H   0  0
    2.7780   -3.5300    0.9820 C   0  0
    2.5720   -3.7000    2.0440 H   0  0
    2.1680   -4.2410    0.4120 H   0  0
    4.2560   -3.7720    0.7180 C   0  0
    4.8600   -3.1360    1.3740 H   0  0
    4.5060   -4.8100    0.9580 H   0  0
    4.5970   -3.4890   -0.7370 C   0  0
    4.0530   -4.1920   -1.3790 H   0  0
    5.6650   -3.6650   -0.9020 H   0  0
    4.2210   -2.0560   -1.1240 C   0  0  3  0  0  0
    4.2670   -1.9620   -2.2150 H   0  0
    2.7940   -1.6780   -0.7060 C   0  0
    2.0830   -2.0680   -1.4430 H   0  0
    2.7060   -0.5890   -0.7180 H   0  0
    5.2410   -1.0640   -0.5790 C   0  0
    5.1940   -0.5140    0.5150 O   0  0
    6.3200   -1.0090   -1.4370 O   0  0
    7.4170   -0.2130   -0.9660 C   0  0
    7.0910    0.8220   -0.8180 H   0  0
    7.8100   -0.6300   -0.0320 H   0  0
    8.2050   -0.2320   -1.7230 H   0  0
   -0.8910    3.5330   -2.1850 N   0  3
   -1.2470    3.7310   -3.1100 H   0  0
   -1.1520    2.6210   -1.7690 H   0  0
   -0.1700    4.4230   -1.5130 C   0  0
    0.1500    5.6140   -2.0140 N   0  0
    0.7470    6.2410   -1.4870 H   0  0
   -0.1420    5.9230   -2.9360 H   0  0
   -5.7040   -1.5320   -0.4100 C   0  0
   -6.3030   -0.4800    0.3480 C   0  0
   -7.7040   -0.4910    0.5600 C   0  0
   -8.2070    0.2910    1.1320 H   0  0
   -8.4790   -1.5210    0.0360 C   0  0
   -9.5540   -1.5260    0.2040 H   0  0
   -7.8950   -2.5460   -0.7000 C   0  0
   -8.5130   -3.3430   -1.1030 H   0  0
   -6.5200   -2.5520   -0.9260 C   0  0
   -6.0910   -3.3620   -1.5130 H   0  0
   -4.3140   -1.5280   -0.6410 C   0  0
   -3.8580   -2.3080   -1.2460 H   0  0
   -3.5150   -0.5050   -0.1080 C   0  0
   -4.0970    0.5360    0.6280 C   0  0
   -3.4830    1.3460    1.0090 H   0  0
   -5.4810    0.5460    0.8520 C   0  0
   -5.9200    1.3650    1.4170 H   0  0
   -1.7410   -0.3720   -0.5740 S   0  0
   -1.3370   -1.5500   -1.3160 O   0  0
   -1.5590    0.9580   -1.1460 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
  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 45  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 49 50  1  0
 49 57  2  0
 49 59  1  0
 50 51  2  0
 50 64  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 66  1  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 66 67  2  0
 66 68  2  0
M  CHG  1  42   1
M  END
> <Name>
ligand_33

> <OBJECTID>
9223372333210861580

> <index>
32

> <pki-trypsin>
6.4089999

> <Group_ID_accl>
3

> <MY_2D_QSAR>
6.60925786197042

> <MY_2D_QSAR_Applicability>
All properties and OPS components are within expected ranges.

> <MY_2D_QSAR_Applicability#MD>
5.27277916800025

> <MY_2D_QSAR_Applicability#MDpvalue>
1

> <MY_2D_QSAR_Residuals>
-0.200257961970417

$$$$
