1-S

 43 46  0  0  1  0  0  0  0  0999 V2000
    0.1590   95.1940   52.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   96.4570   52.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   97.2360   52.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   98.5740   53.0050 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2590   99.3240   52.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   98.7580   52.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   99.4540   51.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020  100.3060   52.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   99.1450   52.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   96.8290   51.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   96.8360   53.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   95.9380   54.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   94.6300   53.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   94.2430   52.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   93.1660   51.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   93.5010   51.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   94.7160   51.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   94.0900   54.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   93.1350   53.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   95.0400   54.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   94.9610   55.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   94.3590   56.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   95.9610   56.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   94.5000   55.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   96.1770   54.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   91.5410   49.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   91.3400   49.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   92.4640   50.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   92.5770   50.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   91.7360   49.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   91.6240   49.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   91.0630   48.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   90.3240   47.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   98.4490   54.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   97.5580   55.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   99.4720   55.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   99.6530   56.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540  100.8700   57.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490  101.7720   56.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250  100.7420   56.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750  101.0100   58.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   98.7490   57.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   99.7740   56.5550 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>
42.889301

>  <Hyd>
3.986964

>  <Elec>
-2.4307411

>  <vdW>
-24.363508

$$$$
1-R
NONAME
 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.3890   95.2380   52.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   96.5170   52.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   97.1640   52.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   98.4790   53.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3640   99.5660   52.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   99.5580   52.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550  100.5600   52.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   99.4260   51.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   98.5940   52.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   96.7040   51.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   97.0460   53.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   96.2780   53.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   95.0120   53.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   94.4690   52.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   93.3390   51.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   93.4630   51.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   94.6080   51.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   94.5880   53.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   93.6890   53.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   95.6200   54.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   95.6740   54.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   96.5610   55.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   95.7220   54.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   94.7730   55.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   96.6710   54.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   91.1940   49.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   90.9040   49.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   92.2360   50.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   92.4410   50.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   91.5440   49.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   91.4700   49.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   90.7330   48.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   89.9150   48.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   98.5430   54.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   97.5710   55.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   99.8490   54.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700  100.0910   56.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   99.9210   55.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   98.9130   55.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890  100.0910   56.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540  100.6210   55.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   99.3720   56.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780  101.1110   56.4840 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>
55.756901

>  <Hyd>
4.0851378

>  <Elec>
-4.1597328

>  <vdW>
-23.450108

$$$$
2-R
NONAME
 49 52  0  0  1  0  0  0  0  0999 V2000
    1.1940   94.9900   52.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   95.6300   53.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   94.9350   53.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   95.3740   54.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3960   94.9300   53.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   94.8960   55.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   93.3660   55.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   92.8810   55.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   93.0000   55.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   93.0320   56.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   95.3160   56.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   95.3610   56.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   94.9700   56.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   95.0150   57.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   96.4520   56.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   94.0150   53.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   96.8300   53.8210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   97.4170   53.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   96.7950   52.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   95.5170   52.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   94.7050   51.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   93.6380   51.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   93.7710   51.9760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   97.6520   52.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   97.6110   52.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   98.7380   53.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   99.9370   53.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190  100.5340   54.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   99.6470   53.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790  100.4980   52.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   98.6180   53.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   91.0850   49.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   90.8180   48.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   92.3200   49.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   92.4620   50.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   91.3340   50.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   91.1670   50.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   90.4380   49.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   89.4440   49.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   96.8690   54.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   97.7010   54.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   97.1480   52.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   98.4740   52.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   98.5570   53.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   98.3470   54.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   99.5490   53.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   97.8070   53.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   99.2060   53.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   98.6660   51.7920 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>
55.9809

>  <Hyd>
4.3627276

>  <Elec>
-2.3292232

>  <vdW>
-17.455498

$$$$
2-S

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.4150   94.9880   53.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   95.7940   52.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   97.0450   53.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   98.0230   52.8310 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1290   97.9280   51.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   97.8380   53.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   97.4960   55.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   97.3260   55.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   98.3200   55.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   96.5980   55.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   97.0080   53.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   99.0950   53.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   98.9180   54.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   99.4080   52.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   99.9360   54.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   97.3220   53.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   95.3400   51.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   94.0430   51.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   93.2320   51.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   93.7350   52.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   93.2260   53.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   94.2500   53.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   95.3480   53.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   92.0680   50.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   91.1620   50.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   92.2420   50.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   91.2950   49.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   91.7280   48.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   90.3930   49.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   91.0670   48.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   93.4440   50.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   93.4600   55.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   92.7890   55.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   93.2210   54.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   94.1610   54.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   94.9990   55.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   95.8340   56.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   94.5420   56.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   94.9490   57.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   99.3900   53.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940  100.2810   52.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   99.4580   54.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200  100.7160   54.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010  100.6180   55.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230  100.3520   56.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560  101.5660   56.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   99.8310   56.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650  101.5100   54.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140  100.9320   53.8450 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>
56.366001

>  <Hyd>
4.3420429

>  <Elec>
-4.2533851

>  <vdW>
-16.433409

$$$$
3-R

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.0790   94.7020   52.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   95.3910   53.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   94.7180   53.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   95.2470   53.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7600   94.8070   53.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   93.7720   53.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   94.7900   51.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   95.6930   53.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   96.9790   52.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   96.7540   51.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   97.6390   52.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660   97.5280   52.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   94.9740   52.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   94.6330   51.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   94.1060   53.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   95.6430   53.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   95.9830   54.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   96.3360   53.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   93.7700   52.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   96.6260   53.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   97.1960   53.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   96.5250   52.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   95.2120   52.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   94.3560   51.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   93.2790   51.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   93.4480   51.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   97.3780   52.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   97.3010   52.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   98.5100   53.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   99.7280   53.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920  100.4520   53.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   99.4940   53.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360  100.1250   52.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   98.4270   53.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   90.5780   49.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   90.2510   49.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   91.8380   50.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   92.0540   50.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   90.9490   50.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   90.8360   50.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   89.9900   49.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   88.9940   49.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   94.6880   55.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   93.5460   55.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   95.6560   56.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   95.1820   57.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   96.3860   58.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   97.0330   57.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   96.0740   59.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   96.9880   58.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   94.6010   57.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   94.5500   57.8290 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>
57.932701

>  <Hyd>
4.6118059

>  <Elec>
-1.5660986

>  <vdW>
-12.801223

$$$$
3-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.3920   94.5630   52.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   95.2390   53.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   94.5770   53.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   95.1160   54.1930 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4990   95.0040   55.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   95.6680   55.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   93.9850   55.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   95.3270   56.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   95.3150   58.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   95.4850   58.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   94.3480   58.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280   96.0940   58.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   96.6770   56.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   97.4800   56.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   96.6640   55.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210   96.9320   56.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   94.5470   56.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   96.1510   53.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   93.6380   53.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   96.4540   53.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   97.0160   53.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   96.3590   52.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   95.0680   52.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   94.2280   51.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   93.1670   51.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   93.3300   52.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   97.1990   52.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   97.1240   52.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   98.3100   53.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   99.5070   53.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   99.3700   54.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   99.6950   52.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190  100.3350   53.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   98.2250   53.9240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   90.4950   49.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   90.1520   49.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   91.7220   50.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   91.9640   50.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   90.9100   50.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   90.8260   50.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   89.9550   49.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   88.9920   49.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620   94.2960   53.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   93.1320   54.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   95.0540   53.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270   94.4300   52.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   94.3950   53.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   95.4090   54.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   93.9080   53.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   93.8540   54.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   95.0100   51.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290   93.4110   52.2780 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>
59.131901

>  <Hyd>
4.5936255

>  <Elec>
-2.3522191

>  <vdW>
-28.836039

$$$$
4-R
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
    1.1420   95.5900   53.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   96.8480   53.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   97.7320   53.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   99.0780   53.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   99.0150   54.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410  100.0140   52.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400  101.0500   53.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950  101.5990   52.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560  102.0450   54.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410  103.0740   54.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560  103.7580   55.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630  102.5770   55.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680  103.6670   53.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460  102.5610   53.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020  101.5130   55.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510  100.5400   53.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   99.4360   51.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020  100.5480   52.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   97.4250   52.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   97.1300   54.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   96.1310   55.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   94.8820   54.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   94.6010   53.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   93.5540   52.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   93.9640   51.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   95.2040   52.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   94.1930   54.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   93.2050   54.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   95.0640   55.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   94.8240   56.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   93.8750   56.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   94.7880   57.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   95.6440   56.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   96.2610   55.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   92.2340   49.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   92.1380   49.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   93.1600   50.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   93.1280   50.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   92.1940   50.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   91.9590   50.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   91.6130   49.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   90.8380   48.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   99.5540   54.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   99.7980   53.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   99.6000   55.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   99.9400   56.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970  100.0020   58.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130  100.7480   58.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640  100.2600   58.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   99.0400   58.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550  100.9140   56.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   99.1750   56.5150 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>
49.581699

>  <Hyd>
4.5825448

>  <Elec>
-3.4390192

>  <vdW>
-29.499153

$$$$
4-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.3310   95.2220   52.6180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   96.4890   53.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   97.3540   52.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   98.6970   53.3800 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9890   99.4100   52.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   99.0750   52.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   99.1240   51.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110  100.9360   52.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730  101.4200   54.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150  100.9300   54.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730  102.9280   54.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660  103.2580   55.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720  103.2410   53.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200  103.4380   53.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320  101.1450   54.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370  101.3900   51.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830  101.2720   52.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   99.2410   53.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   97.0470   52.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   96.8060   54.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   95.8290   54.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   94.5700   53.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   94.2550   52.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   93.1890   52.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   93.5630   51.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   94.7990   51.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   93.9110   54.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   92.9290   54.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   94.8090   55.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   94.6040   56.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   94.5840   55.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   93.6500   56.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   95.4260   56.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   95.9940   55.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   91.6300   49.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   91.3760   49.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   92.5110   50.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   92.6960   50.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   91.9440   49.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   91.8920   49.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   91.2520   48.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   90.5620   47.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   98.5540   54.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   97.9750   55.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   99.1770   55.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   99.4120   56.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540  100.0330   57.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430  100.9920   57.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   99.3720   57.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450  100.2370   58.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   98.4600   57.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500  100.0920   56.9780 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>
59.5457

>  <Hyd>
4.9187207

>  <Elec>
-2.2996569

>  <vdW>
-23.778177

$$$$
5-R
NONAME
 50 54  0  0  1  0  0  0  0  0999 V2000
    1.0220   95.2360   52.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   95.9680   53.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   95.3560   53.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   95.9520   54.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8310   96.8570   54.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   94.4150   53.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   97.1800   53.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   97.6820   53.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   96.9720   52.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   95.6840   52.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   94.8010   51.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   93.7760   51.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   94.0000   52.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   97.7670   52.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   97.6510   52.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   98.9080   53.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700  100.0760   53.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920  100.5700   52.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790  100.7500   54.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   99.7590   53.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   98.8820   53.8040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   91.0680   49.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   90.7410   48.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   92.3310   49.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   92.5480   50.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   91.4390   50.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   91.3270   51.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   90.4760   49.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   89.4760   49.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   94.9960   55.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   93.7820   55.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   95.6960   56.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   94.9780   57.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   95.9100   59.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   96.8200   58.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   95.4230   59.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   96.2220   59.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   94.6540   57.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   94.1000   58.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   96.9330   51.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   97.1730   51.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   97.9530   52.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   98.9930   52.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   97.6460   53.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   98.4600   53.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   96.3090   53.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   95.2910   53.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   94.2450   53.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   95.6020   52.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760   94.8040   51.8120 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>
55.878502

>  <Hyd>
4.9967175

>  <Elec>
-2.1828785

>  <vdW>
-26.66572

$$$$
5-S

 50 54  0  0  1  0  0  0  0  0999 V2000
    0.9090   94.2610   52.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   94.7990   53.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   93.9210   53.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   94.3440   54.5900 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8080   93.7620   55.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   93.0610   53.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   96.0480   53.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   96.8110   53.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   96.3370   52.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   94.9710   51.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   94.1720   51.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   92.9700   51.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   92.9660   51.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   97.4400   52.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   97.5660   51.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   98.4560   52.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   99.8280   52.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   99.9950   53.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350  100.0100   51.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590  100.5100   52.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   98.1090   53.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   90.5790   49.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   90.4020   49.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   91.7700   50.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   91.8020   50.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   90.6470   50.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   90.4080   50.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   89.8520   49.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   88.8730   49.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   95.8240   54.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   96.2360   55.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   96.5910   54.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   98.0170   54.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   98.6780   53.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   98.3240   53.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   99.7590   53.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   98.4720   52.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   98.1760   55.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   98.3780   54.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   93.6520   52.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   93.4730   52.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030   93.7400   54.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840   93.6270   54.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   93.9680   54.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   94.0320   55.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   94.1140   53.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   94.0320   52.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   94.1620   51.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760   93.8000   51.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   93.7370   50.8790 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>
56.813499

>  <Hyd>
5.3328996

>  <Elec>
-2.5093572

>  <vdW>
-9.7040195

$$$$
6-R

 57 62  0  0  1  0  0  0  0  0999 V2000
    1.9580   94.1190   52.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   94.8830   53.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   94.2750   54.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   94.8600   55.2940 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9260   94.0860   56.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   96.0430   55.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   95.8420   56.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   96.9530   55.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   93.3200   54.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   96.1200   53.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   96.6150   53.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   95.8710   52.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   94.5560   52.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   93.6410   51.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   92.6060   51.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   92.8550   52.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   96.6670   51.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   96.5240   51.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   97.8410   52.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   99.0260   52.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   99.3770   51.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   99.7930   53.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   98.7760   52.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   97.8380   53.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   89.2970   50.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   88.3930   50.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   90.3100   51.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   91.3410   50.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   91.0020   49.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   91.6250   49.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   89.6720   49.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   89.0640   48.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   95.2260   54.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790   96.3520   54.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   94.1030   54.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   94.3220   53.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   94.5210   54.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210   95.3740   55.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   94.6940   53.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   93.6430   54.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820   95.2130   52.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010   93.4510   52.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   96.3430   59.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   95.6860   58.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   94.8410   57.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   96.3110   57.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   97.3350   58.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   97.9720   57.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   97.3730   59.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   98.2340   60.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   99.0290   60.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   98.0330   61.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   98.6830   62.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   97.0120   61.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   96.8750   62.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   96.1590   60.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   95.3670   60.3950 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>
62.459499

>  <Hyd>
5.3444047

>  <Elec>
-1.0211711

>  <vdW>
-26.758759

$$$$
7-R
NONAME
 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.3990   95.3000   52.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   96.5330   52.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   97.1450   52.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   98.4130   53.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3500   98.3450   53.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   99.5350   52.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   99.4940   51.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   99.4890   51.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930  100.7850   52.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500  101.4840   52.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   96.6790   52.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   97.0490   53.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   96.3140   53.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   95.0920   53.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   94.5620   52.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   93.4690   51.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   93.5830   51.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   94.6860   51.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   94.6900   53.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   93.8250   53.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   95.6880   54.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   95.7510   55.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   96.6640   55.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   95.7480   54.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   94.8740   55.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   96.6980   54.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   91.1200   48.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   90.5590   47.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   91.9910   49.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   92.5900   50.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   92.1140   50.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   92.4110   50.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   91.1570   49.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   90.5670   48.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   98.6610   54.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   98.2510   55.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   99.3980   54.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   99.7110   55.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360  100.4990   54.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   99.8920   54.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730  100.8260   55.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030  101.3790   54.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   98.7840   55.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180  100.3090   56.0180 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>
28.4324

>  <Hyd>
3.5394173

>  <Elec>
-5.0823951

>  <vdW>
-21.409435

$$$$
7-S

 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.0500   95.2590   52.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   96.4740   53.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   97.0780   52.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   98.3270   53.2810 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0080   98.5920   52.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   98.2040   54.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   99.0020   55.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   98.2340   55.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   96.9500   55.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   96.8790   56.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   96.6310   52.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   96.9880   53.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   96.2690   54.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   95.0650   53.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   94.5370   52.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   93.4610   51.8920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   93.5680   51.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   94.6530   51.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   94.6730   54.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   93.8220   53.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   95.6620   54.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   95.7290   55.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   94.7640   56.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   96.5080   56.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   95.9740   55.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   96.6530   55.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   91.5530   48.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   91.4520   48.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   92.6430   49.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   92.5890   50.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   91.4810   49.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   91.1840   50.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   90.8070   48.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   89.8930   48.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   99.4140   52.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   99.4750   51.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320  100.2970   53.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220  101.3820   53.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300  102.2260   54.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220  101.6430   55.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650  102.5980   55.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030  103.0780   54.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780  101.9840   52.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730  100.9830   53.4800 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>
50.865799

>  <Hyd>
3.6413069

>  <Elec>
-5.9277434

>  <vdW>
-21.392422

$$$$
8-S

 54 58  0  0  1  0  0  0  0  0999 V2000
    1.1810   94.6310   52.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   95.2980   53.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   94.5350   53.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   93.5720   53.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   95.1320   53.8760 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6920   95.8750   53.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   95.8580   55.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   95.3550   55.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   95.6890   55.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   96.5410   53.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   97.1640   53.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   96.5550   52.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   95.2000   52.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   94.3050   51.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   93.1920   51.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   93.3330   52.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   97.5480   52.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   97.5550   51.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   98.6340   53.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   99.9390   53.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750  100.7030   53.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610  100.0110   54.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690  100.0850   52.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   98.4350   53.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   90.5670   50.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   90.2860   49.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   91.7920   50.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   91.9600   50.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   90.8600   50.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   90.7270   50.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   89.9540   49.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   88.9780   49.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580   94.0940   53.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   93.2340   54.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   94.2710   52.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   93.5620   52.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   94.2040   53.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560   93.7620   53.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740   94.0530   54.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400   95.2770   53.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430   93.6270   51.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   92.5090   52.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440  100.0940   55.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530  101.4460   55.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620  101.6280   54.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   99.6480   55.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880  100.3740   55.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   98.2860   55.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   97.9560   55.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   97.3390   55.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   97.8080   54.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   97.1010   54.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   99.1680   54.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470   99.5090   54.5480 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>
59.985699

>  <Hyd>
4.8754029

>  <Elec>
-2.1159556

>  <vdW>
-26.064409

$$$$
9-S

 53 57  0  0  1  0  0  0  0  0999 V2000
    1.6560   94.5680   52.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   95.3860   53.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   94.8350   53.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   93.8840   53.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   95.5060   54.1650 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0370   96.5200   53.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   95.5680   55.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   94.6410   56.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   95.5970   55.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   96.5900   53.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   97.0330   53.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   96.2310   52.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   94.9410   52.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   93.9440   51.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   92.9710   51.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   93.2950   52.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   97.0290   52.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   96.8530   52.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   98.1960   53.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   99.3550   53.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   99.0610   53.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   99.7870   52.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170  100.0670   53.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   98.2320   53.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   89.7140   50.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   88.9130   49.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   90.8010   50.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   91.6840   51.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   91.1740   50.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   91.6710   50.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   89.8900   50.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   89.1890   49.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   94.7970   53.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   93.6320   53.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   95.6940   53.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   95.1480   53.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   96.2760   53.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   96.6900   54.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150   97.0760   52.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5730   95.9080   53.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620   94.7090   52.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   94.3740   54.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930   98.9040   57.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   99.7400   58.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   98.9710   57.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   99.8620   57.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   97.9000   56.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   97.9670   56.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   96.7380   56.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   96.6880   56.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340   95.8040   56.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   97.7590   57.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   97.7020   57.7540 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>
58.532398

>  <Hyd>
4.9365516

>  <Elec>
-2.2237577

>  <vdW>
-24.153378

$$$$
10-SR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    1.6250   94.7080   52.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   95.4730   53.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   94.9170   53.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   93.9930   53.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   95.5390   54.4420 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3050   96.1370   55.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   94.4590   55.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1460   93.5010   55.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   94.7500   56.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   95.6830   56.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   96.6630   53.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   97.1080   53.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   96.3640   52.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   95.1000   52.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   94.1950   51.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   93.2160   51.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   93.4880   52.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   97.1070   52.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   96.9520   52.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   98.2540   53.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   99.3790   53.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   99.0570   53.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330  100.1350   52.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   99.7690   54.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   98.2800   53.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   89.9730   49.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   89.0770   49.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   90.9570   50.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   91.9810   50.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   91.6690   49.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   92.2940   49.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   90.3610   49.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   89.7740   48.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   96.5290   53.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   96.2700   52.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   97.7490   54.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   98.7840   53.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480  100.0340   54.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710   99.8560   55.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250  100.3540   54.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750  100.8500   53.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   98.9730   52.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   98.4740   53.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   93.8810   52.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780   93.7360   52.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740   93.2820   52.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   92.6700   51.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670   93.4670   53.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680   92.9910   52.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   94.2530   54.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   94.8510   54.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   95.4730   55.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000   94.6650   54.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080   95.1340   54.5140 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>
65.163498

>  <Hyd>
5.6397128

>  <Elec>
-2.9169042

>  <vdW>
-18.307276

$$$$
10-RR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    0.4510   95.1290   52.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   96.3280   53.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   97.1450   53.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   96.8400   52.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   98.4270   54.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5530   98.2530   55.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   99.3610   53.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7560   98.9030   52.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   99.5120   51.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   98.6430   51.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   96.6230   54.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   95.7000   54.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   94.5100   53.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   94.2140   53.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   93.2060   52.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   93.5610   51.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   94.7290   52.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   93.8890   54.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   92.9610   53.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   94.7380   55.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   94.5450   55.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   93.4850   56.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   95.1220   56.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   94.8950   55.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   95.8570   55.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   91.7640   49.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   91.5500   49.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   92.6060   50.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   92.7450   50.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   92.0040   49.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   91.9270   49.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   91.3670   48.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   90.7000   48.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   99.0410   54.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   98.9640   53.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   99.7180   55.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010  100.4020   56.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030  101.0820   57.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130  101.8180   57.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600  101.5870   57.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040  100.3520   58.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380  101.1470   55.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   99.6810   56.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500  103.3050   54.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150  104.3000   55.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950  103.0330   54.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600  103.8160   53.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830  101.7560   53.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770  101.5650   52.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250  100.7370   53.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830  101.0240   54.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310  100.2530   54.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930  102.3020   55.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940  102.5120   55.5930 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>
53.069099

>  <Hyd>
5.2081747

>  <Elec>
-5.6654997

>  <vdW>
-17.247105

$$$$
10-SS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    0.7500   94.9470   52.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   96.1840   53.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   97.0610   53.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   96.7750   52.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   98.3910   53.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5030   98.8810   53.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   99.2350   52.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0930   99.2520   51.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   98.6060   52.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   99.0350   52.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   96.4580   54.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   95.4690   54.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   94.2410   54.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   93.9710   53.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   92.9420   52.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   93.3480   51.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   94.5670   51.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   93.5610   54.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   92.5890   54.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   94.4160   55.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   94.1750   56.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   93.1250   56.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   94.4150   57.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   94.8150   55.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   95.5950   55.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   91.1570   48.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   90.5170   48.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   91.7850   49.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   92.5310   50.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   92.3910   50.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   92.8650   51.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   91.4960   49.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   91.1420   48.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   98.2360   55.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   97.4990   55.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   99.0250   56.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   99.3400   57.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960  100.0710   58.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010  101.0030   57.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   99.4500   58.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250  100.3450   59.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   98.4150   57.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   99.9780   57.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130  103.3360   54.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980  104.3660   54.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530  102.4390   54.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480  102.7670   55.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460  101.1150   54.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680  100.4310   54.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960  100.6730   53.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580  101.5900   53.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490  101.2800   52.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670  102.9120   53.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460  103.6120   53.4380 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>
50.693001

>  <Hyd>
5.0932436

>  <Elec>
-2.1112614

>  <vdW>
-9.4047985

$$$$
10-RS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
   -0.0360   95.2890   52.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   96.5280   53.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   97.1920   52.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   96.7500   52.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   98.4840   53.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9270   98.5910   53.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   99.6580   52.7040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0520   99.4160   52.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   99.8860   51.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060  100.1760   51.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   96.9920   53.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   96.2020   54.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   94.9730   53.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   94.4990   52.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   93.4180   51.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   93.5940   51.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   94.7240   51.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   94.5120   53.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   93.6230   53.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   95.4840   54.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   95.4820   55.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   94.7890   55.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   95.1640   56.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   96.4940   55.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   96.5320   54.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   91.4620   49.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   91.1800   49.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   92.4300   50.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   92.6380   50.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   91.8170   49.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   91.7670   49.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   91.0520   48.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   90.2950   48.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   98.5140   54.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   98.0040   55.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   99.1600   55.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   99.5730   56.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640  100.0820   56.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500  100.3620   58.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060  100.9530   56.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   99.3010   56.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   98.7200   57.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640  100.3720   56.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970  103.3000   55.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570  104.2130   55.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090  102.4680   54.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370  102.7310   55.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330  101.2940   54.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130  100.6580   54.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430  100.9410   53.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290  101.7850   53.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120  101.5330   53.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080  102.9590   54.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630  103.6050   54.4760 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>
64.403702

>  <Hyd>
4.9805055

>  <Elec>
-4.6153946

>  <vdW>
-22.52393

$$$$
11
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
    0.3770   95.0080   52.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   96.3150   52.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   97.0750   52.4130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   96.6630   51.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   98.4480   52.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5700   99.1240   52.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   98.7270   52.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   97.8890   53.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   98.8630   51.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   96.7660   53.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   95.8830   53.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   94.5860   53.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   94.1300   52.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   93.0040   51.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   93.2460   51.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   94.4580   51.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   94.0460   53.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   93.0870   53.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   95.0450   54.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   94.9890   55.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   94.7390   54.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   94.2210   56.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   95.9690   55.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   96.1840   54.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   91.3500   48.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   91.3610   48.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   92.4880   49.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   92.2750   50.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   91.0170   50.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   90.5790   50.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   90.4160   49.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   89.4240   48.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   98.6800   54.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   98.3180   55.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   99.3280   53.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   99.3080   55.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210  100.3590   56.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500  100.0960   56.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450  101.3410   55.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300  100.4220   56.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   99.5330   54.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   98.3170   55.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   99.9740   53.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   99.9700   54.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420  101.0740   53.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430  102.3290   53.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970  102.4500   54.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220  103.3870   55.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880  102.4180   54.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040  101.6380   55.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490  102.3520   54.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350  103.1510   52.9750 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>
49.0173

>  <Hyd>
3.8051298

>  <Elec>
-3.6217077

>  <vdW>
-24.055676

$$$$
12-S

 55 58  0  0  1  0  0  0  0  0999 V2000
    2.0500   94.5780   52.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   95.4840   53.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   95.0710   53.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   94.1550   53.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   95.9920   54.2260 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6180   96.7990   54.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   95.3380   55.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200   96.0730   55.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960   94.5040   54.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   94.8680   56.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   94.2050   57.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   94.2860   56.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   96.6340   53.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   96.9120   53.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   96.0380   52.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   94.7930   52.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   93.7490   51.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   92.9080   51.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   93.3590   52.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   96.7240   52.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   96.4660   52.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   97.8990   53.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   98.9740   53.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   99.6410   52.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   99.5260   54.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   98.5610   53.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   98.0450   53.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   89.8320   50.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   89.2270   49.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   91.0090   50.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   91.6240   51.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   90.8480   50.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   91.0920   50.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   89.6820   50.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   88.8450   49.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   96.6020   52.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   95.9680   52.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   97.9340   53.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   98.6380   52.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780   98.3430   52.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   97.2930   51.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3210   98.5620   53.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   98.9550   51.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   99.7020   52.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   98.2950   51.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   96.0140   57.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   97.1870   57.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   95.5540   58.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   96.5500   59.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   95.8170   60.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   95.1740   61.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   95.1920   60.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   96.5180   61.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   97.1860   59.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   97.1790   59.7990 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>
64.101501

>  <Hyd>
4.8348422

>  <Elec>
-3.4627998

>  <vdW>
-23.52492

$$$$
13-S

 47 51  0  0  1  0  0  0  0  0999 V2000
    1.0020   95.3550   53.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   96.6430   53.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   96.9830   54.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   96.0490   54.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   94.7870   54.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   94.4290   53.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   93.3390   52.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   93.6450   51.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   94.8550   52.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   94.1710   54.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   93.2020   54.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   95.0990   55.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   94.9460   56.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   95.8910   56.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   94.1700   56.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   94.6560   57.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   96.2600   55.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   91.9560   49.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   92.0350   48.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   93.0420   50.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   92.7450   50.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   91.4810   50.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   90.9830   51.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   90.9690   49.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   90.0020   49.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   98.3650   52.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   98.1630   53.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   98.5170   51.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   97.2240   52.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   97.1660   51.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   96.2680   52.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   97.5640   53.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   98.9450   53.7790 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6980   99.5000   53.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   99.5530   52.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   99.9370   51.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620  100.3670   53.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   98.9620   55.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   98.2620   55.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   99.8850   55.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080  100.0220   57.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580  100.9850   57.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920  100.6680   57.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770  101.0410   59.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580  101.9870   57.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   99.0440   57.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300  100.4100   57.3620 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>
49.9207

>  <Hyd>
4.4528584

>  <Elec>
-1.7035189

>  <vdW>
-35.698406

$$$$
14

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0250   95.0020   52.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   96.3210   52.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   97.0480   52.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   98.4390   52.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   98.7520   53.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   99.0270   51.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   98.6710   53.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870  100.0760   54.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980  100.8360   53.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240  100.2300   54.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   97.9300   54.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   98.5230   53.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   96.6230   51.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   96.7810   53.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   95.9080   53.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   94.5460   53.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   94.0740   52.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   92.9330   51.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   93.2090   51.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   94.4450   51.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   94.0600   53.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   93.0920   53.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   95.0880   54.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   95.0860   55.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   95.4290   54.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   94.0780   55.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   95.7520   55.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   96.2270   54.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   91.4660   48.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   91.6030   47.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   92.5820   49.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   92.2050   50.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   90.8670   50.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   90.3090   51.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   90.3890   49.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   89.3800   49.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040  100.3900   54.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160  100.8840   54.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090  100.0620   56.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660  100.3600   57.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400  100.0130   58.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960  100.6010   58.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010  100.2260   59.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   98.9560   58.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830  101.4170   56.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   99.7780   56.7250 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>
57.6287

>  <Hyd>
4.1505547

>  <Elec>
-3.94662

>  <vdW>
-22.472073

$$$$
