1-S

 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.4480   96.5520   52.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   97.9200   52.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   98.2740   51.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   99.6520   51.8750 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9210   99.7790   51.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240  100.8280   51.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   99.2540   52.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   99.3350   50.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040  100.1800   51.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   97.5450   51.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   98.7740   52.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   98.2680   53.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   96.8860   53.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   95.9760   52.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   94.6720   52.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   94.4870   51.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   95.5900   51.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   96.8440   53.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   96.0260   53.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   98.1220   53.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   98.6080   54.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   99.5000   54.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   97.8420   54.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   98.8520   55.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   99.0140   53.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   91.6750   51.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   91.3680   50.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   92.9820   51.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   93.1710   51.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   92.0000   51.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   91.8650   51.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   91.0270   51.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   89.9870   50.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670  100.2840   53.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   99.7020   54.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650  101.5800   53.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360  102.2500   54.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340  101.6390   54.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620  100.6470   54.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280  102.2720   55.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600  101.5530   53.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690  102.1190   55.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830  103.3180   53.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
2200

>  <Ki hA2A (nM)>
820

>  <Ki hA3 (nM)>
15.5

>  <[Ki(A1)/Ki(A3)]>
141.93549

>  <[Ki(A2A)/Ki(A3)]>
52.903225

>  <Number>
1

>  <Gold.Goldscore.Fitness>
74.290901

>  <Hyd>
3.8605857

>  <Elec>
-5.200604

>  <vdW>
-13.224402

$$$$
1-R
NONAME
 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.6790   96.5340   52.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   97.8900   52.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   98.2420   52.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   99.5840   52.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8440   99.8670   51.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   99.6850   50.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810  100.9090   51.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   99.2250   51.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   99.6450   53.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   97.5220   52.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   98.7620   53.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   98.2700   53.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   96.9320   53.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   96.0220   52.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   94.7430   52.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   94.5000   52.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   95.5660   52.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   96.8360   53.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   96.0160   53.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   98.1190   53.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   98.5640   54.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   98.4980   55.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   99.6010   54.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   97.9210   54.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   99.0200   53.8710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   91.5670   51.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   91.1570   50.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   92.8770   51.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   93.1950   51.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   92.1070   51.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   92.0650   51.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   91.0480   51.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   90.0340   50.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520  100.5810   52.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150  101.0050   51.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310  100.9410   53.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610  101.8890   53.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370  102.1480   55.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660  101.2290   55.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470  102.5300   55.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690  102.8750   55.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360  102.8200   53.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490  101.4780   53.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
2200

>  <Ki hA2A (nM)>
820

>  <Ki hA3 (nM)>
15.5

>  <[Ki(A1)/Ki(A3)]>
141.93549

>  <[Ki(A2A)/Ki(A3)]>
52.903225

>  <Number>
1

>  <Gold.Goldscore.Fitness>
76.188499

>  <Hyd>
3.9104707

>  <Elec>
-6.6911569

>  <vdW>
-23.084038

$$$$
2-R
NONAME
 49 52  0  0  1  0  0  0  0  0999 V2000
    0.2740   97.9100   53.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   98.1580   52.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   99.4490   53.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   99.9560   52.7610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5880   99.3620   53.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   99.8040   51.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360  100.3800   50.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120   99.8800   51.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960  100.2390   49.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790  101.4510   51.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   98.7410   50.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220  100.5140   50.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190  101.5950   50.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540  100.3480   49.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070  100.1420   50.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880  100.1340   53.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   97.1780   52.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   95.9110   52.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   95.6510   52.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   96.7060   53.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   96.7700   53.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   98.0960   53.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   98.8280   53.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   94.3370   52.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   93.6920   52.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   93.8800   51.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   92.5430   51.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   91.8360   51.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   92.4980   50.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   92.3280   51.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   94.8280   51.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800   98.8110   55.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   98.3760   55.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   97.9290   55.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   98.6620   54.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400  100.0040   54.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370  100.8160   54.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100  100.0990   55.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860  100.9940   55.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590  101.3550   53.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140  102.1380   53.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060  101.6350   53.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320  102.9960   54.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490  103.2150   55.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930  104.2070   55.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630  103.1300   55.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990  102.4850   56.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080  103.1820   54.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090  103.6660   53.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
591

>  <Ki hA2A (nM)>
1272

>  <Ki hA3 (nM)>
1.72

>  <[Ki(A1)/Ki(A3)]>
343.60464

>  <[Ki(A2A)/Ki(A3)]>
739.53491

>  <Number>
2

>  <Gold.Goldscore.Fitness>
73.283302

>  <Hyd>
3.7721469

>  <Elec>
-1.7866737

>  <vdW>
-16.152929

$$$$
2-S

 49 52  0  0  1  0  0  0  0  0999 V2000
   -0.1480   96.3120   52.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   97.7050   52.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   98.2110   52.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   99.6130   52.1760 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5140  100.1590   51.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   99.7360   52.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600  101.1230   52.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880  101.3560   53.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540  101.1720   52.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130  101.9050   51.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   98.9940   52.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   99.4670   50.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   99.3050   50.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   98.5770   50.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680  100.3020   50.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   97.5650   51.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   98.4650   53.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   97.8180   53.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   96.4400   53.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   95.6520   52.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   94.3730   52.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   94.2870   52.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   95.4500   51.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   96.1860   53.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   95.2830   53.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   97.4220   54.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   97.7130   54.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   97.0200   54.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   97.5970   55.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   98.7400   54.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   98.4410   53.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   91.5350   51.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   91.1960   51.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   92.8120   51.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   93.0420   51.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   91.9290   51.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   91.8250   51.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   90.9500   50.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   89.9430   50.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800  100.1760   53.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   99.6170   54.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110  101.3930   53.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710  102.0570   54.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230  101.3660   54.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340  100.3260   55.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100  101.8790   55.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110  101.3420   53.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880  101.9950   55.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790  103.1090   54.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
591

>  <Ki hA2A (nM)>
1272

>  <Ki hA3 (nM)>
1.72

>  <[Ki(A1)/Ki(A3)]>
343.60464

>  <[Ki(A2A)/Ki(A3)]>
739.53491

>  <Number>
2

>  <Gold.Goldscore.Fitness>
76.3358

>  <Hyd>
4.224721

>  <Elec>
-4.7493382

>  <vdW>
-14.549727

$$$$
3-R

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.2660   96.1600   52.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   97.4830   52.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   97.8760   52.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   99.1880   52.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530   99.6870   51.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   99.9560   50.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   98.8570   51.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020  100.8870   51.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960  100.3860   52.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400  101.2180   52.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   99.6870   52.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800   99.8700   51.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990  101.7590   50.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440  101.2060   49.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170  102.1200   50.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210  102.6400   50.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360  101.5090   52.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   99.1640   53.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   97.2000   52.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   98.2830   53.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   97.7530   53.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   96.4440   53.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   95.6100   52.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   94.3750   52.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   94.1970   51.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   95.2640   51.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   96.2930   54.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   95.4710   54.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   97.5150   54.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   97.8900   55.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   97.2410   54.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   97.7790   56.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   98.9290   54.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   98.4300   54.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   91.4590   50.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   91.1230   49.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   92.7320   50.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   92.9580   51.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   91.8460   51.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   91.7380   51.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   90.8720   50.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   89.8680   50.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470  100.1320   53.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750  100.7840   52.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040  100.1370   54.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190  101.0070   55.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800  102.4340   54.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370  103.1260   55.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460  102.5480   55.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850  102.7300   53.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330  100.8830   54.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220  100.7550   56.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
322

>  <Ki hA2A (nM)>
398

>  <Ki hA3 (nM)>
0.5

>  <[Ki(A1)/Ki(A3)]>
644

>  <[Ki(A2A)/Ki(A3)]>
796

>  <Number>
3

>  <Gold.Goldscore.Fitness>
76.271301

>  <Hyd>
4.3093967

>  <Elec>
-1.3113506

>  <vdW>
-31.79434

$$$$
3-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.0710   96.2710   52.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   97.6710   52.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   98.3160   52.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   99.7520   52.3760 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8850  100.0070   52.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   99.2090   53.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540  100.9360   53.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270  100.1080   51.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120  101.3930   50.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370  101.5630   49.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720  101.3320   50.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060  102.2660   51.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470  100.0800   51.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940  100.9170   51.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830   99.1500   51.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460  100.1500   50.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   99.2660   50.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240  100.2420   51.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   97.7600   51.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   98.3120   53.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   97.5330   53.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   96.1460   53.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   95.4860   52.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   94.2320   52.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   94.2960   52.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   95.5230   51.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   95.7480   53.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   94.7880   53.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   96.9160   54.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   97.0520   54.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   96.4240   55.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   98.1000   55.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120   96.7360   54.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   98.0270   54.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   91.8330   50.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   91.6340   50.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   93.0880   51.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   93.1320   51.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   91.9220   51.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   91.6680   51.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   91.0790   50.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   90.0480   50.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600  100.2350   53.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580  100.0510   54.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740  100.9110   53.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500  101.4230   54.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340  102.6360   54.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060  103.3510   54.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430  103.1360   55.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230  102.3460   55.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440  101.7060   54.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440  100.6540   55.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
322

>  <Ki hA2A (nM)>
398

>  <Ki hA3 (nM)>
0.5

>  <[Ki(A1)/Ki(A3)]>
644

>  <[Ki(A2A)/Ki(A3)]>
796

>  <Number>
3

>  <Gold.Goldscore.Fitness>
77.516998

>  <Hyd>
4.2190428

>  <Elec>
-6.3717041

>  <vdW>
-17.602428

$$$$
4-R
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
   -0.1040   96.4560   52.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   97.8410   52.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   98.3700   52.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   99.7590   52.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5990   99.8460   53.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220  100.2070   51.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700  101.7010   51.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850  101.9370   52.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290  102.1010   50.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370  103.6060   49.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180  103.9620   50.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820  103.8730   49.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790  104.1360   49.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050  101.6020   50.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760  101.7740   49.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500  102.2930   51.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   99.6140   51.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   99.9980   50.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   97.7350   52.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   98.5620   53.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   97.8860   53.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   96.5170   53.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   95.7670   52.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   94.5060   52.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   94.4620   52.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   95.6340   52.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   96.2260   53.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   95.3140   54.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   97.4340   54.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   97.6820   55.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   97.4030   56.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   98.7460   54.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   97.0820   54.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   98.4710   54.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   91.7770   51.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   91.4480   50.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   93.0240   51.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   93.2490   51.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   92.1650   51.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   92.0710   51.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   91.2080   50.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   90.2260   50.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250  100.6110   52.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590  101.0420   52.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880  100.7660   54.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610  101.5170   54.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030  101.5040   56.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190  101.9250   56.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540  102.0820   56.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800  100.4780   56.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800  102.5480   54.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670  101.0550   54.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
388

>  <Ki hA2A (nM)>
551

>  <Ki hA3 (nM)>
1.0599999

>  <[Ki(A1)/Ki(A3)]>
366.03778

>  <[Ki(A2A)/Ki(A3)]>
519.81134

>  <Number>
4

>  <Gold.Goldscore.Fitness>
79.914803

>  <Hyd>
4.3383341

>  <Elec>
-1.2075934

>  <vdW>
-25.357525

$$$$
4-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.4380   95.7630   52.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   95.1350   53.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   95.9100   53.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   95.4400   54.0820 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7740   95.1280   52.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   96.0360   52.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   94.4120   52.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460   94.5420   53.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   94.4350   51.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   93.9610   51.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   93.6260   52.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   93.4960   51.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   92.6350   52.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   94.1370   52.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180   95.4370   51.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   93.5480   53.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   95.1710   53.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   94.5550   54.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   96.8900   53.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   93.8580   52.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   93.1810   52.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   93.7890   51.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   95.1480   52.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   95.9680   51.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   97.1320   52.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   97.0500   52.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   92.8380   51.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   92.8440   50.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   91.7160   51.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   90.4170   50.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   89.8310   50.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   90.5550   49.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   89.9190   51.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   91.8970   51.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   99.7670   52.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820  100.0260   51.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   98.4740   51.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   98.3550   52.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   99.5540   52.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   99.7550   53.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680  100.4710   52.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910  101.5160   53.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   96.5450   54.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   97.5530   54.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   96.2350   56.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   97.2720   57.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   96.7620   58.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   96.4760   58.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   97.5240   59.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   95.8660   58.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   98.1600   56.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   97.5260   56.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
388

>  <Ki hA2A (nM)>
551

>  <Ki hA3 (nM)>
1.0599999

>  <[Ki(A1)/Ki(A3)]>
366.03778

>  <[Ki(A2A)/Ki(A3)]>
519.81134

>  <Number>
4

>  <Gold.Goldscore.Fitness>
88.202797

>  <Hyd>
4.2509069

>  <Elec>
-5.7736883

>  <vdW>
-40.708637

$$$$
5-R
NONAME
 50 54  0  0  1  0  0  0  0  0999 V2000
    1.1600   95.5940   52.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   96.2190   53.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   95.4300   53.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   95.8950   53.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0440   96.8340   52.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   94.4460   52.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   97.5040   53.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   98.1900   53.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   97.5860   52.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   96.2200   52.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   95.4010   52.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   94.2260   52.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   94.2990   52.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   98.5500   53.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   98.5590   52.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   99.6750   53.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150  100.9830   53.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280  101.2620   52.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940  101.6930   53.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290  100.9480   54.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   99.4820   53.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   91.5450   51.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   91.2430   51.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   92.8170   51.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   93.0010   51.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   91.8630   51.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   91.7220   51.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   90.9170   50.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   89.9020   50.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   96.2250   54.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   95.4360   55.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   97.5380   55.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   98.0230   56.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   99.4700   56.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   99.5470   56.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390  100.0640   55.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   99.9040   57.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   97.9490   56.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   97.4250   57.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   92.9340   52.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   92.1920   52.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   92.7010   53.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   91.7740   54.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   93.6520   53.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   93.4450   54.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   94.8550   53.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   95.0730   52.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240   95.9900   51.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540   94.1200   51.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   94.3010   50.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 49  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
173

>  <Ki hA2A (nM)>
860

>  <Ki hA3 (nM)>
0.30599999

>  <[Ki(A1)/Ki(A3)]>
565.3595

>  <[Ki(A2A)/Ki(A3)]>
2810.4575

>  <Number>
5

>  <Gold.Goldscore.Fitness>
90.7715

>  <Hyd>
5.7266364

>  <Elec>
-1.9120477

>  <vdW>
-16.373468

$$$$
5-S

 50 54  0  0  1  0  0  0  0  0999 V2000
    1.4150   95.4510   52.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   96.0800   52.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   95.2710   52.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   95.7920   53.1570 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2870   96.5320   52.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   94.3870   52.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   97.3460   53.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   98.0330   53.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   97.4640   52.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   96.0820   52.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   95.2090   52.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   94.0440   51.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   94.1330   52.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   98.5150   52.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   98.5670   52.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   99.5930   53.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080  100.9450   53.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620  101.1240   54.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960  101.0690   53.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800  101.6580   53.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   99.3350   53.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   91.5380   51.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   91.3580   51.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   92.7910   51.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   92.8170   51.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   91.5990   51.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   91.3430   51.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   90.7680   50.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   89.7370   50.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   94.6840   53.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   93.5560   53.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   95.1660   52.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   94.2960   52.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   93.4290   51.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   92.7270   51.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000   92.8560   51.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   94.0350   50.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   93.7050   53.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860   94.9170   52.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   97.6610   57.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   98.1320   58.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   98.4300   55.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   99.5040   55.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   97.8240   54.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   98.4280   53.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   96.4450   54.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   95.6760   55.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   94.6000   55.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   96.2820   56.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   95.6760   57.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 49  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
173

>  <Ki hA2A (nM)>
860

>  <Ki hA3 (nM)>
0.30599999

>  <[Ki(A1)/Ki(A3)]>
565.3595

>  <[Ki(A2A)/Ki(A3)]>
2810.4575

>  <Number>
5

>  <Gold.Goldscore.Fitness>
90.384003

>  <Hyd>
5.6831679

>  <Elec>
-8.0696344

>  <vdW>
-14.734213

$$$$
6-R

 57 62  0  0  1  0  0  0  0  0999 V2000
    0.0360   96.2780   52.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   97.6800   52.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   98.3310   52.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   99.7630   52.3690 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6820  100.2770   51.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800  100.2540   53.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   99.7360   54.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790  100.0090   54.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   97.7650   51.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   98.3080   53.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   97.5170   53.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   96.1280   53.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   95.4810   52.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   94.2280   52.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   94.3060   52.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   95.5410   52.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   95.7180   53.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   94.7500   53.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   96.8790   54.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   97.0020   54.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   98.0420   55.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   96.6840   54.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   96.3620   55.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   97.9980   54.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   91.8620   51.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   91.6710   50.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   93.1120   51.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   93.1490   51.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   91.9380   51.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   91.6790   51.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   91.1020   50.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   90.0740   50.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810  100.0560   51.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   99.4730   52.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730  101.0880   50.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150  101.6020   50.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020  102.7130   49.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240  103.1280   48.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740  102.3460   48.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830  103.5360   49.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120  101.9910   51.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670  100.8010   49.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290  103.8250   54.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630  102.4400   54.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800  102.0100   54.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370  101.7250   53.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810  102.6370   53.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890  102.4010   53.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180  103.9210   53.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360  105.1470   53.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390  105.1990   52.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120  106.3100   53.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620  107.2800   53.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230  106.2450   54.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210  107.1620   54.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820  105.0110   54.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870  104.9740   54.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 46  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 43 56  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
1570

>  <Ki hA2A (nM)>
889

>  <Ki hA3 (nM)>
59.700001

>  <[Ki(A1)/Ki(A3)]>
26.298157

>  <[Ki(A2A)/Ki(A3)]>
14.891122

>  <Number>
6

>  <Gold.Goldscore.Fitness>
80.196503

>  <Hyd>
4.5663033

>  <Elec>
-1.2178621

>  <vdW>
-22.760326

$$$$
7-R
NONAME
 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.7650   96.5570   52.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   97.9160   52.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   98.2670   52.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   99.6100   52.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4930   99.7220   53.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   99.8740   51.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   99.2670   51.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   99.6590   50.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600  101.2490   51.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250  101.3990   50.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   97.5370   51.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   98.7840   53.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   98.2850   53.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   96.9430   53.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   96.0360   52.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   94.7540   52.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   94.5180   52.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   95.5920   52.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   96.8420   53.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   96.0210   53.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   98.1240   53.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   98.5680   54.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   98.3170   55.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   99.6510   54.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   98.0650   53.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   99.0310   53.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   91.5710   51.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   91.1510   51.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   92.8780   51.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   93.2120   51.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   92.1360   51.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   92.1140   51.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   91.0680   51.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   90.0570   50.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200  100.5900   52.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530  100.9920   51.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220  100.9600   53.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810  101.9390   53.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830  102.2220   55.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520  103.0200   55.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580  101.3260   55.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190  102.5660   55.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730  102.8560   53.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460  101.5480   53.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
312

>  <Ki hA2A (nM)>
348

>  <Ki hA3 (nM)>
17.1

>  <[Ki(A1)/Ki(A3)]>
18.245613

>  <[Ki(A2A)/Ki(A3)]>
20.350878

>  <Number>
7

>  <Gold.Goldscore.Fitness>
75.514

>  <Hyd>
3.7702785

>  <Elec>
-4.5612116

>  <vdW>
-19.227356

$$$$
7-S

 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.4460   96.6010   52.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   97.9800   52.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   98.3920   52.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   99.7670   52.0490 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0770  100.3090   51.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   99.7930   52.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680  100.8060   52.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   99.1430   52.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   99.3090   50.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   99.9270   50.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   97.6930   51.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   98.8160   52.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   98.2630   53.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   96.9000   53.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   96.0290   52.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   94.7410   52.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   94.5560   51.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   95.6680   51.8710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   96.7440   53.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   95.8860   53.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   98.0190   53.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   98.4110   54.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   99.2920   53.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   97.5780   54.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   98.6400   55.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   98.9700   53.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   91.6550   51.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   91.2550   51.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   92.9560   51.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   93.2640   51.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   92.1800   51.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   92.1350   51.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   91.1320   50.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   90.1230   50.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730  100.4280   53.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   99.9660   54.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770  101.6040   52.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150  102.3490   54.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380  101.6320   54.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890  100.6510   54.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650  102.2160   55.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120  101.4570   53.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420  102.4020   54.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690  103.3620   53.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
312

>  <Ki hA2A (nM)>
348

>  <Ki hA3 (nM)>
17.1

>  <[Ki(A1)/Ki(A3)]>
18.245613

>  <[Ki(A2A)/Ki(A3)]>
20.350878

>  <Number>
7

>  <Gold.Goldscore.Fitness>
75.057701

>  <Hyd>
3.7441292

>  <Elec>
-6.4368668

>  <vdW>
-13.995625

$$$$
8-S

 54 58  0  0  1  0  0  0  0  0999 V2000
    0.8360   95.8870   52.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   97.2270   52.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   97.6860   52.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   97.0090   51.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   98.7850   52.9720 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2080   98.6880   54.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190  100.1470   52.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700  100.1460   51.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080  100.1780   52.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   97.9680   53.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   97.3780   54.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   96.0160   53.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   95.2260   53.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   93.9770   52.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   93.9120   51.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   95.0390   51.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   95.8620   54.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   95.0140   54.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   97.0630   54.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   97.4200   55.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   96.9220   55.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   97.1080   56.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   98.5000   55.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   98.0070   54.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   91.3860   50.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   91.1850   49.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   92.6300   50.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   92.6860   51.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   91.4960   51.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   91.2670   51.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   90.6510   50.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   89.6330   50.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   98.6890   52.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   98.0670   53.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   99.4090   51.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   99.6490   51.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620  100.5250   52.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870  100.1260   52.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620  101.5290   52.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250  100.6020   53.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   98.6870   51.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760  100.1230   50.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210  103.6070   53.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400  104.7090   54.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430  104.6610   55.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390  103.2540   52.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130  103.8520   51.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220  102.1470   52.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400  101.8900   51.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790  101.3630   53.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680  101.7400   54.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890  101.1660   55.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780  102.8480   54.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520  103.1230   55.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 50  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 43 53  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
617

>  <Ki hA2A (nM)>
1302

>  <Ki hA3 (nM)>
24.6

>  <[Ki(A1)/Ki(A3)]>
25.081301

>  <[Ki(A2A)/Ki(A3)]>
52.92683

>  <Number>
8

>  <Gold.Goldscore.Fitness>
77.504601

>  <Hyd>
4.6277385

>  <Elec>
-7.8635306

>  <vdW>
-21.329617

$$$$
9-S

 53 57  0  0  1  0  0  0  0  0999 V2000
    0.1040   96.1890   52.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   97.5900   52.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   98.2230   52.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   97.6610   51.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   99.6580   52.3300 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7200  100.1550   51.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   99.9830   52.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   99.6360   52.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   99.4100   51.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   98.2230   53.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   97.4590   53.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   96.0410   53.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   95.3880   52.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   94.1360   52.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   94.2140   51.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   95.4300   51.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   95.6960   53.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   94.7480   54.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   96.8510   54.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   97.0200   54.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   96.4470   55.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070   98.0830   55.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   96.6610   54.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   97.9420   54.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   91.7510   50.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   91.5300   50.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   92.9840   51.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   93.0600   51.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   91.9020   51.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   91.7030   51.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   91.0500   50.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   90.0520   50.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370  100.1580   53.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   99.5000   54.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380  101.4590   53.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840  102.0220   54.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590  101.3990   54.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760  100.3260   55.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190  101.8690   55.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270  101.5060   53.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250  101.7980   55.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730  103.1080   54.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950  104.1610   51.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170  105.2090   51.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510  103.2950   50.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590  103.6680   49.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610  101.9520   50.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420  101.2900   49.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170  101.4460   51.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570  102.3290   52.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300  101.9600   53.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430  103.6740   52.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440  104.3440   53.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 49  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 52  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
1820

>  <Ki hA2A (nM)>
1300

>  <Ki hA3 (nM)>
50.599998

>  <[Ki(A1)/Ki(A3)]>
35.96838

>  <[Ki(A2A)/Ki(A3)]>
25.6917

>  <Number>
9

>  <Gold.Goldscore.Fitness>
75.6912

>  <Hyd>
4.5785046

>  <Elec>
-8.0019894

>  <vdW>
-26.759729

$$$$
10-SR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
   -0.3390   96.7030   52.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   98.0980   52.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   98.6240   52.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   97.9900   51.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900  100.0350   52.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5420  100.5690   51.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080  100.2060   52.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1280   99.5210   52.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   99.7470   50.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   99.8420   50.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   98.8380   53.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   98.1700   53.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   96.7910   53.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   96.0230   52.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   94.7480   52.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   94.6860   52.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   95.8580   51.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   96.5170   53.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   95.6100   53.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   97.7430   54.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   98.0080   54.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580   97.3240   54.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   97.8600   55.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   99.0410   54.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   98.7740   53.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   91.9790   51.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   91.6580   51.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   93.2480   51.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   93.4550   51.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   92.3380   51.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   92.2200   51.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   91.3780   50.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   90.3720   50.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790  100.6000   53.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   99.9310   54.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570  101.9560   53.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330  102.6130   54.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180  104.1030   54.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920  104.6480   55.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290  104.4760   54.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900  104.3270   53.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840  102.2560   54.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710  102.3980   55.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990  104.1850   52.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740  105.1830   53.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430  103.0820   53.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430  103.2180   54.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620  101.7990   53.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000  100.9520   53.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300  101.6060   52.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920  102.7270   51.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860  102.6140   50.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740  104.0080   51.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480  104.8690   51.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
882

>  <Ki hA2A (nM)>
376

>  <Ki hA3 (nM)>
46.5

>  <[Ki(A1)/Ki(A3)]>
18.967741

>  <[Ki(A2A)/Ki(A3)]>
8.0860214

>  <Number>
10

>  <Gold.Goldscore.Fitness>
84.269897

>  <Hyd>
4.3149137

>  <Elec>
-3.0830145

>  <vdW>
-15.770716

$$$$
10-RR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    0.2220   96.1420   52.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   97.4980   53.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   97.9960   52.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   97.3640   52.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   99.3570   52.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3000   99.4170   53.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   99.7820   51.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9070  100.8620   51.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   99.1420   51.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   99.4980   51.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   98.2280   53.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   97.5910   53.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   96.2500   53.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   95.4920   53.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   94.2490   52.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   94.1750   52.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   95.3100   52.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   95.9970   54.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   95.1190   54.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   97.1950   54.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   97.4690   55.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   97.0330   54.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   97.0280   56.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   98.5530   55.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   98.1910   54.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   91.4830   50.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   91.1230   50.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   92.7020   51.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   92.9710   51.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   91.9410   50.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   91.8840   50.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   90.9740   50.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   90.0230   50.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750  100.2890   52.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150  100.8670   52.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410  100.4080   54.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670  101.2740   54.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090  101.2420   56.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180  101.9260   56.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730  100.2330   56.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160  101.5700   56.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280  102.2940   54.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580  100.9220   54.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   98.7060   47.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   98.4350   46.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   97.8190   48.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   96.8560   48.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   98.1670   49.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   97.4620   50.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   99.4080   50.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270  100.2920   49.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460  101.2610   49.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   99.9410   48.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820  100.6340   47.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
882

>  <Ki hA2A (nM)>
376

>  <Ki hA3 (nM)>
46.5

>  <[Ki(A1)/Ki(A3)]>
18.967741

>  <[Ki(A2A)/Ki(A3)]>
8.0860214

>  <Number>
10

>  <Gold.Goldscore.Fitness>
87.948502

>  <Hyd>
5.4960275

>  <Elec>
-3.3822887

>  <vdW>
-12.079294

$$$$
10-SS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
   -0.1710   96.3740   52.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   97.7800   52.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   98.3450   52.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   97.7280   51.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   99.7710   52.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0680  100.2580   51.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160  100.0260   51.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4030   99.5980   50.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   99.3220   52.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   99.4300   52.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   98.4910   53.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   97.7810   53.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   96.3910   53.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   95.6540   52.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   94.3790   52.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   94.3580   52.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   95.5570   51.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   96.0740   53.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   95.1440   54.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   97.2880   54.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   97.5120   54.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   98.5820   54.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   96.9870   54.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   97.1230   55.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   98.3520   54.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   91.7380   51.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   91.4780   50.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   93.0190   51.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   93.1430   51.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   91.9570   51.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   91.7650   51.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   91.0450   51.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   90.0070   50.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320  100.3520   53.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   99.7490   54.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050  101.6410   53.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590  102.2460   54.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430  101.5420   54.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510  102.0370   55.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100  101.5380   53.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560  100.5090   55.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660  102.1310   55.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760  103.3110   54.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830  104.2180   51.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410  105.2730   51.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370  103.5140   52.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160  104.0200   53.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040  102.1590   52.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280  101.6320   53.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120  101.4900   51.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620  102.2130   50.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800  101.7260   49.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950  103.5680   50.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730  104.1160   49.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
882

>  <Ki hA2A (nM)>
376

>  <Ki hA3 (nM)>
46.5

>  <[Ki(A1)/Ki(A3)]>
18.967741

>  <[Ki(A2A)/Ki(A3)]>
8.0860214

>  <Number>
10

>  <Gold.Goldscore.Fitness>
83.301498

>  <Hyd>
4.495575

>  <Elec>
-5.4963627

>  <vdW>
-20.295212

$$$$
10-RS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    0.1070   96.3240   52.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   97.7020   52.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   98.2000   52.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   97.5490   51.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   99.5760   52.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4880   99.6500   53.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   99.9770   51.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0240   99.8680   50.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   99.1190   50.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   99.2500   51.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   98.4400   53.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   97.7920   53.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   96.4290   53.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   95.6620   52.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   94.4010   52.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   94.3280   51.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   95.4800   51.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   96.1700   54.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   95.2790   54.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   97.3860   54.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   97.6610   55.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   98.7400   55.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   97.1810   54.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   97.2560   56.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   98.3980   54.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   91.6480   50.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   91.3380   50.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   92.9120   51.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   93.1060   51.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   91.9830   51.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   91.8530   51.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   91.0350   50.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   90.0290   50.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870  100.5270   52.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040  101.0890   51.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610  100.6930   54.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680  101.6010   54.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340  101.5580   55.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080  102.3330   56.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870  100.5830   56.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510  101.7540   56.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250  102.6140   54.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300  101.2910   54.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180  104.1090   51.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290  105.1510   51.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680  103.2660   52.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730  103.6500   53.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690  101.9290   52.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700  101.2920   53.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170  101.4170   51.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660  102.2800   50.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530  101.9170   49.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  103.6170   50.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680  104.2750   49.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
882

>  <Ki hA2A (nM)>
376

>  <Ki hA3 (nM)>
46.5

>  <[Ki(A1)/Ki(A3)]>
18.967741

>  <[Ki(A2A)/Ki(A3)]>
8.0860214

>  <Number>
10

>  <Gold.Goldscore.Fitness>
78.935097

>  <Hyd>
4.4798608

>  <Elec>
-4.3001037

>  <vdW>
-21.982487

$$$$
11-S
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
   -0.2540   96.3700   52.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   97.7640   52.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   98.2900   52.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   97.6570   51.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   99.7020   52.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4880  100.2260   51.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   99.8890   52.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   99.6390   53.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   99.2220   51.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   98.5050   53.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   97.8360   53.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   96.4570   53.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   95.6890   52.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   94.4170   52.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   94.3580   52.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   95.5290   52.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   96.1810   53.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   95.2740   53.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   97.4040   54.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   97.6720   54.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   97.2830   53.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   97.1800   55.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   98.7550   54.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   98.4390   53.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   91.7000   51.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   91.4240   50.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   92.9900   51.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   93.1310   51.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   91.9510   51.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   91.7730   51.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   91.0190   51.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   89.9800   50.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460  100.2770   53.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   99.6110   54.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680  101.6350   53.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950  102.2960   54.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380  103.7890   54.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740  104.1420   54.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350  104.0390   53.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550  104.3340   55.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410  101.9660   54.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750  102.0520   55.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100  101.2920   51.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120  101.9710   52.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  101.6600   50.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500  102.9830   50.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580  103.1160   48.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400  102.5360   48.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220  102.7700   48.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900  104.1580   48.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990  103.7160   50.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350  103.1380   50.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 43  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
552

>  <Ki hA2A (nM)>
445

>  <Ki hA3 (nM)>
16.299999

>  <[Ki(A1)/Ki(A3)]>
33.865032

>  <[Ki(A2A)/Ki(A3)]>
27.300615

>  <Number>
11

>  <Gold.Goldscore.Fitness>
78.362602

>  <Hyd>
3.8976092

>  <Elec>
-4.4691119

>  <vdW>
-18.457655

$$$$
12-S

 55 58  0  0  1  0  0  0  0  0999 V2000
    1.4850   94.1160   52.2920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   94.9710   52.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   94.4710   53.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   93.5330   52.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   95.3190   53.5550 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7660   96.1600   52.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   95.9140   54.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   95.0940   55.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   96.2810   55.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   97.0240   55.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   97.9220   54.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   96.7220   54.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   96.1560   53.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   96.5230   53.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   95.7070   52.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   94.4220   51.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   93.4050   51.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   92.4890   51.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   92.8660   51.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   96.4760   52.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   96.2820   51.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   97.6410   52.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   98.7840   53.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   99.3800   52.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   99.3870   53.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   98.4420   53.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   97.7020   53.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   89.1880   50.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   88.3740   49.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   90.2970   50.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   91.2050   50.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   90.6820   49.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   91.1830   49.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   89.3680   49.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   88.6540   49.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   94.4990   53.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   93.3620   53.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   95.2100   52.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   94.5580   52.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   93.6060   51.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260   92.7910   51.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   93.1760   51.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540   94.1220   50.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890   94.0420   53.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   95.3260   52.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   97.4440   56.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   98.5620   57.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   96.3970   57.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   96.5550   58.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   95.2080   59.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   94.9160   59.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   94.4490   59.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   95.2240   60.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   96.9230   59.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240   97.3120   59.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
919

>  <Ki hA2A (nM)>
2670

>  <Ki hA3 (nM)>
7.5500002

>  <[Ki(A1)/Ki(A3)]>
121.72185

>  <[Ki(A2A)/Ki(A3)]>
353.64236

>  <Number>
12

>  <Gold.Goldscore.Fitness>
93.1819

>  <Hyd>
4.8035126

>  <Elec>
-11.943722

>  <vdW>
-9.2650537

$$$$
13-S

 47 51  0  0  1  0  0  0  0  0999 V2000
    0.0530   96.3580   52.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   97.7720   52.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   98.3870   53.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   97.6030   53.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   96.2190   53.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   95.5700   52.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   94.3120   52.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   94.3650   52.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   95.5860   51.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   95.8100   53.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   94.8430   53.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   96.9740   54.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   97.1000   54.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   96.4200   55.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   98.1320   55.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   96.8460   54.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   98.0900   54.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   91.8880   50.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   91.6720   50.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   93.1300   51.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   93.2020   51.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   92.0200   51.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   91.7920   51.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   91.1660   50.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   90.1520   50.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   99.0530   51.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   99.1980   52.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   98.8690   51.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   97.9140   51.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   97.4620   50.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   97.1410   52.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   98.5410   52.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110  100.0010   52.1880 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3570  100.4450   51.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950  100.2520   51.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750  100.2470   50.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860  101.1980   51.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  100.5760   53.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   99.9170   54.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160  101.9400   53.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900  102.6230   54.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430  104.1060   54.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970  104.4800   53.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250  104.3120   53.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200  104.6700   55.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410  102.2640   55.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230  102.4280   55.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
2270

>  <Ki hA2A (nM)>
428

>  <Ki hA3 (nM)>
113

>  <[Ki(A1)/Ki(A3)]>
20.088495

>  <[Ki(A2A)/Ki(A3)]>
3.7876105

>  <Number>
13

>  <Gold.Goldscore.Fitness>
73.967201

>  <Hyd>
3.9541268

>  <Elec>
-11.5499

>  <vdW>
-13.604174

$$$$
14

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.6260   96.3030   52.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   97.5340   52.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   97.5900   52.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   98.7850   52.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   98.4580   53.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   99.3460   53.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   99.6670   51.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110  100.6910   51.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500  101.2720   50.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700  100.2040   51.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   99.0460   50.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460  100.1800   51.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   96.8050   52.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   98.5230   53.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   98.2980   53.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   97.0700   53.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   96.0110   52.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   94.7690   52.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   94.3340   51.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   95.2200   52.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   97.3020   53.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   96.6740   53.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   98.5770   54.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   99.2990   54.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   98.7300   55.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140  100.2780   55.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   99.4300   53.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   99.2110   54.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   91.0360   50.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   90.3200   50.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   92.2350   51.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   92.9950   51.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   92.2880   51.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   92.6480   51.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   91.0140   50.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   90.1920   50.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520  101.6840   52.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940  102.3110   53.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320  101.7690   53.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330  102.7460   54.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420  102.6040   54.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930  102.8380   53.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070  101.5770   54.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940  103.2700   55.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940  102.5600   55.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030  103.7400   53.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Ki hA1 (nM)>
901

>  <Ki hA2A (nM)>
231

>  <Ki hA3 (nM)>
108

>  <[Ki(A1)/Ki(A3)]>
8.3425922

>  <[Ki(A2A)/Ki(A3)]>
2.1388888

>  <Number>
14

>  <Gold.Goldscore.Fitness>
75.445

>  <Hyd>
3.7027302

>  <Elec>
-7.7290707

>  <vdW>
-33.330105

$$$$
