1-S

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.8420   94.7940   52.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   94.1600   52.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   94.8880   53.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   94.3790   53.6630 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0420   93.0370   54.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   92.2370   53.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   93.1200   55.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840   92.7880   54.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   95.1080   54.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   95.7640   53.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   92.9530   52.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   92.3350   51.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   92.9140   50.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   94.2300   51.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   95.0870   51.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   96.1720   51.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   96.0490   52.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   91.9420   50.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   91.9260   49.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   90.8960   50.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   89.6250   49.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   89.8120   48.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   89.0490   49.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   89.0580   49.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   91.1020   50.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   98.5880   51.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   98.7550   51.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   97.3740   51.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   97.3590   52.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   98.5460   52.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   98.8030   53.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   99.3450   52.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560  100.3470   52.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   94.2440   52.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   94.7360   51.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   93.4860   52.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100   93.5380   51.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   92.5960   52.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   92.6150   51.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   91.5760   52.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   92.8610   53.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620   94.5680   51.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   93.2500   50.7550 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

>  <Hyd>
3.839025

>  <Elec>
-3.3991053

>  <vdW>
-11.311551

$$$$
1-R
NONAME
 43 46  0  0  1  0  0  0  0  0999 V2000
    1.7340   94.2250   51.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   93.5350   52.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   94.1840   53.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   93.6330   53.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3020   94.0930   54.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   93.6060   55.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   93.8550   55.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   95.1750   55.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   92.5410   53.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   95.1240   53.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   92.3210   51.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   91.7730   50.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   92.4440   50.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   93.7340   51.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   94.5860   50.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   95.6370   51.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   95.4580   52.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   91.6160   49.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   91.7010   49.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   90.4970   49.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   89.3080   48.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   88.7260   49.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   88.7180   48.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   89.6080   47.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   90.5650   50.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   98.3020   51.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   98.6230   51.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   97.0560   51.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   96.8470   51.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   97.9420   52.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   98.0590   53.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   98.8870   52.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   99.8740   52.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   94.1100   52.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160   94.8300   51.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   93.6260   53.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130   94.0120   52.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   93.3930   53.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750   92.3000   52.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   93.7000   54.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   93.6900   52.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   95.1030   52.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4200   93.6490   51.3410 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

>  <Hyd>
4.0253305

>  <Elec>
-4.0330791

>  <vdW>
-2.5115428

$$$$
2-R
NONAME
 49 52  0  0  1  0  0  0  0  0999 V2000
    1.4940   94.6790   51.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   94.2120   51.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   95.0660   52.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   94.8210   52.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5610   94.3580   51.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   93.8410   53.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   93.5090   53.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   93.0180   53.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   92.8210   54.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920   94.4100   54.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   92.8990   53.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   94.4280   55.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   95.3300   55.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   93.7030   55.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   94.6910   55.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   95.9680   52.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   93.0160   51.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   92.2560   50.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   92.7050   50.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   93.9810   51.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   94.6580   51.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   95.8230   51.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   95.8770   52.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   91.7140   50.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   91.6030   49.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   90.7270   49.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   89.4520   49.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   88.9220   49.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   88.8780   49.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   89.6290   48.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   91.0350   50.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   98.9290   52.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   99.9980   52.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   98.2090   51.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   96.9090   52.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   96.7840   52.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   95.8680   52.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   98.1000   52.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   98.4080   53.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   96.1750   52.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   97.0600   53.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   96.2500   51.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   97.4950   51.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   98.5490   51.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   99.4480   51.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   98.8220   51.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   98.1870   50.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   97.4030   51.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   97.7600   52.9580 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

>  <Hyd>
4.2122812

>  <Elec>
-1.7954807

>  <vdW>
-12.463374

$$$$
2-S

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.6710   93.7320   51.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   94.3930   52.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   93.7150   52.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   94.2200   53.7850 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7950   95.2870   53.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   93.9880   55.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   95.1000   55.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   96.0920   55.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   95.0470   56.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   95.0200   55.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   93.9840   55.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   92.6390   55.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   92.6230   54.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   92.4350   56.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   91.8140   55.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   92.7820   52.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   95.6040   52.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   96.1810   52.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   95.5400   51.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   94.2520   50.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   93.4240   50.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   92.3570   50.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   92.5030   50.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   96.3910   51.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   96.3290   50.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   97.4910   51.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   98.6930   51.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   98.9800   53.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   98.4940   51.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   99.4830   51.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   97.3890   52.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   89.7460   47.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   89.4540   47.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   90.9880   48.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   91.1620   49.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   90.0480   49.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   89.9050   50.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   89.1280   48.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   88.1380   48.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   93.4570   53.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   92.3960   54.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   94.1400   52.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   93.5820   52.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   93.9240   53.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   93.5440   53.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710   93.4960   54.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   95.0100   53.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   94.0090   51.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   92.4950   52.2600 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

>  <Hyd>
4.4845939

>  <Elec>
-2.904119

>  <vdW>
-12.023984

$$$$
3-R

 52 55  0  0  1  0  0  0  0  0999 V2000
    2.3260   94.6130   52.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   95.5600   52.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   95.1980   53.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   96.0240   53.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   97.0060   53.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   96.4590   52.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   97.4230   52.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   98.1680   53.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1680   99.2060   52.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   99.5540   52.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   98.7780   52.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300  100.0780   53.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   97.6920   54.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5320   98.5380   54.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   97.0820   53.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   97.0740   55.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470   98.6660   54.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   96.5460   54.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   94.2760   52.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   96.7330   53.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   96.9750   52.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   96.0460   52.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   94.8040   51.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   93.7630   51.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   92.9140   51.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   93.3940   51.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   96.6220   51.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   96.2900   51.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   97.8610   52.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   98.8800   52.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   98.5570   51.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   99.7980   51.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   99.0330   53.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   98.1040   52.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   89.5990   49.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   88.7900   50.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   90.7150   50.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   91.6020   50.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   91.0680   49.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   91.5450   49.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   89.7660   49.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   89.0390   48.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   95.1000   54.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   94.8080   55.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870   94.6510   53.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410   93.9520   54.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   93.5540   52.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   94.4420   52.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   92.8930   52.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   93.0440   53.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   93.0580   54.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   94.6090   54.8310 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

>  <Hyd>
4.8752012

>  <Elec>
-3.019706

>  <vdW>
-18.374016

$$$$
3-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.2780   94.9230   51.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   94.3520   51.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   95.1000   52.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   94.6740   52.8620 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7350   95.9130   53.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   96.5600   52.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   96.5030   53.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970   95.6280   53.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350   96.9000   53.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   97.1780   52.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   96.7490   53.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   97.7420   53.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   94.4920   52.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   94.6670   51.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   93.5290   52.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   94.3970   52.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   95.3540   54.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   94.1000   52.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   96.0230   52.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   93.1490   51.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   92.4930   50.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   93.0450   50.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   94.3250   51.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   95.0810   51.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   96.1880   51.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   96.1340   52.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   92.1350   49.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   92.1230   49.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   91.0900   49.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   89.8590   48.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   89.2040   49.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   89.3790   48.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   90.0970   48.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   91.2820   50.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   99.4010   52.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020  100.4640   52.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   98.6130   51.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   97.3290   52.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   97.2850   52.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   96.4030   52.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   98.6340   52.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   99.0000   53.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   93.7560   54.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   93.9200   55.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   92.7270   53.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   91.7860   54.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   90.8380   54.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   90.0500   55.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   90.3750   53.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   91.3700   54.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   92.3220   55.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   91.2280   55.0380 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

>  <Hyd>
4.4505239

>  <Elec>
-1.146032

>  <vdW>
-14.801922

$$$$
4-R
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
    1.8820   94.4580   51.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   95.2500   52.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   94.7050   52.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   95.3220   53.6880 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6250   95.6030   54.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   96.5960   53.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   97.4670   53.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   97.5580   54.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   98.8640   53.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   98.7940   51.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   99.7810   51.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   98.4400   51.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   98.1060   51.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850   99.4500   54.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   99.3920   53.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940   96.9900   54.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   97.1890   52.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   96.3100   52.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   93.7740   52.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   96.4460   53.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   96.8680   52.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   96.0960   51.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   94.8270   51.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   93.8970   50.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   92.9280   50.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   93.2300   51.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   96.8220   51.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   96.6340   51.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   97.9860   52.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   99.1070   52.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   99.2780   51.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   99.9830   52.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   98.8740   53.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   98.0420   52.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   90.1180   48.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   89.7360   48.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   91.3830   49.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   91.6760   50.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   90.6170   50.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   90.5760   50.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   89.6040   49.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   88.6220   49.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   94.2660   54.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   93.2370   54.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   94.6460   53.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   93.6690   53.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770   94.3080   53.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170   95.1460   53.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330   94.6740   52.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990   93.5890   53.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   92.8000   53.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   93.3540   54.7800 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

>  <Hyd>
4.7846913

>  <Elec>
-2.8300471

>  <vdW>
-12.737422

$$$$
4-S

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.2480   94.9980   51.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   94.4740   51.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   95.2510   52.5510 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   94.8790   52.7750 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7110   96.1510   52.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   96.6110   53.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   96.8860   52.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   95.8920   52.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120   97.1820   53.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   97.6950   54.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   98.1190   51.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   98.9140   51.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   98.5820   51.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0170   97.5660   51.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   96.9480   53.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800   95.4570   51.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   95.1650   53.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   94.2970   51.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   96.1610   52.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   93.2870   51.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   92.5960   50.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   93.1020   50.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   94.3670   51.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   95.0830   51.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   96.2010   51.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   96.1900   52.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   92.1700   49.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   92.1230   49.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   91.1600   49.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   89.9250   48.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   89.4990   48.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   90.1380   48.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   89.2350   49.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   91.3940   50.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   99.3540   52.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190  100.4220   52.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   98.6070   51.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   97.3080   52.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   97.2140   52.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   96.3090   52.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   98.5450   52.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   98.8740   53.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   93.9930   54.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   94.1290   54.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   93.0260   53.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   92.0970   55.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   91.1600   54.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   91.7100   54.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   90.3760   55.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   90.6910   53.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   92.6460   55.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   91.5280   55.0470 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

>  <Hyd>
4.4775004

>  <Elec>
-1.0932747

>  <vdW>
-16.459763

$$$$
5-R
NONAME
 50 54  0  0  1  0  0  0  0  0999 V2000
    1.8350   94.4050   51.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   95.1350   52.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   94.5230   53.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   95.1160   54.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4370   95.3180   54.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   93.5840   52.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   96.3440   53.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   96.8470   52.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   96.1390   51.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   94.8540   51.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   93.9730   50.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   92.9500   50.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   93.1720   51.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   96.9330   51.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   96.8180   51.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   98.0720   52.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   99.2380   52.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770  100.0220   53.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   98.9600   53.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   99.5790   51.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   98.0450   53.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   90.2340   48.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   89.8930   48.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   91.4870   49.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   91.7240   49.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   90.6390   50.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   90.5460   50.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   89.6700   49.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   88.6820   48.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   94.1060   54.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   92.9500   54.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   94.6840   53.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   93.8000   54.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   94.6060   53.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450   93.9590   53.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   95.3900   54.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450   95.0710   52.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   92.9930   53.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430   93.3740   55.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   98.7870   52.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   99.7060   51.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   98.8250   53.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   99.7750   53.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   97.6460   54.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   97.6990   55.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   96.4120   53.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   96.3880   52.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   95.4470   51.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   97.5690   51.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   97.5370   50.6910 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

>  <Hyd>
5.2937245

>  <Elec>
-3.2092242

>  <vdW>
-28.736521

$$$$
5-S

 50 54  0  0  1  0  0  0  0  0999 V2000
    2.1770   94.4560   52.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   95.1980   52.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   94.5890   53.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   95.2460   53.8970 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0080   95.0760   54.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   93.8130   52.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   96.3780   53.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   96.8540   52.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   96.1560   52.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   94.8750   51.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   93.9450   50.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   92.9640   50.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   93.2200   51.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   97.0080   52.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   96.9130   51.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   98.1050   52.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   99.2910   52.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   99.9240   52.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   99.8360   53.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   99.0060   53.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   98.0440   53.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   90.4100   48.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   90.1750   48.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   91.6390   49.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   91.7440   50.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   90.5990   50.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   90.4120   50.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   89.7320   49.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   88.7380   48.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   96.7710   53.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   97.5690   54.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   97.0780   52.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180   98.4260   52.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   98.5080   51.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   97.7690   50.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   99.5000   50.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   98.3390   50.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   98.6280   53.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   99.1250   52.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560   93.6710   52.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1410   93.2810   52.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   93.9020   51.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130   93.6920   50.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800   94.4040   52.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   94.5850   51.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   94.6800   53.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   94.4400   54.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   94.6330   55.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   93.9420   54.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5040   93.7610   55.1190 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

>  <Hyd>
5.5726023

>  <Elec>
-5.756773

>  <vdW>
-20.88413

$$$$
6-R

 57 62  0  0  1  0  0  0  0  0999 V2000
    1.9770   94.2210   52.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   93.4440   52.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   94.0030   53.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   93.3960   53.6450 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2710   92.3330   53.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   93.5310   55.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   92.8750   55.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   93.1990   55.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   94.9340   53.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   92.2410   51.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   91.7950   50.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   92.5530   50.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   93.8300   51.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   94.7460   51.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   95.7320   51.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   95.4530   52.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   91.8060   49.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   91.9750   49.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   90.6450   49.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   89.5090   48.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   89.8290   47.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   89.0810   49.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   88.7810   48.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   90.6110   50.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   98.5680   52.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   98.9940   51.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   97.3330   51.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   96.9790   52.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   97.9710   53.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   97.9630   53.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   99.0040   52.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   99.9480   53.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   94.0040   52.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   95.0900   52.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410   93.1690   52.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   93.5260   52.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080   92.4520   52.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   92.6970   51.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   91.4780   51.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   92.3780   53.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   94.4950   52.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   93.5920   51.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   96.9440   56.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   95.6380   55.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   95.2540   55.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   94.9320   55.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   95.7750   56.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   95.5310   56.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   97.0030   56.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   98.1500   56.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   98.1750   57.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   99.2700   57.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040  100.1780   57.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   99.2400   56.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260  100.1230   57.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   98.0850   56.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   98.0750   56.1400 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

>  <Hyd>
4.6938992

>  <Elec>
-4.5296617

>  <vdW>
-26.022621

$$$$
7-R
NONAME
 44 47  0  0  1  0  0  0  0  0999 V2000
    1.7320   94.3760   51.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   93.6860   52.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   94.3520   53.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   93.8130   53.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9360   92.7240   53.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   94.4450   55.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   95.5140   55.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   93.9590   55.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   94.2800   55.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   94.7000   56.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   95.2920   53.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   92.4600   51.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   91.9020   51.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   92.5720   50.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   93.8760   51.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   94.7310   50.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   95.7950   51.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   95.6210   52.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   91.7290   49.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   91.8020   49.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   90.6010   49.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   89.3960   49.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   89.6500   48.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   88.8470   49.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   88.8060   49.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   90.6810   50.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   98.4760   51.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   98.7960   51.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   97.2210   51.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   97.0120   51.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   98.1150   52.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   98.2290   53.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   99.0680   52.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330  100.0630   52.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   94.1310   52.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   94.6090   51.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180   93.8130   53.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   93.9990   52.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   93.6260   53.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   92.5690   53.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930   94.2300   54.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   93.7760   52.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   95.0460   52.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   93.3540   51.5380 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

>  <Hyd>
3.7930377

>  <Elec>
-3.1287396

>  <vdW>
-20.929436

$$$$
7-S

 44 47  0  0  1  0  0  0  0  0999 V2000
    1.7170   93.8740   51.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   94.5700   52.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   93.9330   52.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   94.4980   53.5670 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6000   95.5580   53.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   93.7020   54.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   93.6280   55.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   94.1540   55.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   92.3880   54.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   91.8960   55.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   92.9960   52.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   95.7780   52.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   96.3120   52.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   95.6350   51.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   94.3510   51.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   93.4950   50.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   92.4540   50.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   92.6440   51.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   96.4520   51.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   96.3560   50.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   97.5710   52.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   98.7510   52.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   98.5460   51.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   99.5510   51.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   99.0190   53.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   97.5140   52.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   89.8200   48.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   89.5360   47.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   91.0850   48.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   91.2440   49.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   90.0990   49.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   89.9380   50.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   89.1720   48.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   88.1600   48.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   94.4270   52.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   94.3520   51.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650   94.4500   53.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680   94.2880   53.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890   94.3760   54.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   94.2480   53.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050   93.6100   55.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550   95.3610   54.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430   95.0830   52.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5320   93.3120   52.6320 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

>  <Hyd>
3.7175992

>  <Elec>
-7.077734

>  <vdW>
-18.221329

$$$$
8-S

 54 58  0  0  1  0  0  0  0  0999 V2000
    1.2550   94.8030   51.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   94.2360   51.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   95.0430   52.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   95.9610   52.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   94.4870   53.2560 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2850   94.1320   52.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   95.5640   54.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   95.0530   54.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   95.9400   54.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   93.0420   51.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   92.3700   50.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   92.8780   50.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   94.1790   51.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   94.9810   51.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   96.0960   51.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   96.0430   52.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   91.8660   50.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   91.7940   49.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   90.8670   49.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   89.5820   49.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   89.1440   49.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   89.7150   48.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   88.9210   49.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   91.1410   50.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   98.2430   52.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   98.2370   52.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   97.0210   52.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   97.2400   52.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   98.5790   52.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   99.0290   51.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   99.2300   52.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810  100.2910   52.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   93.2570   54.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   92.2930   54.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   93.4060   54.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   92.2960   55.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   91.1920   54.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   90.3720   54.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   90.8010   53.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   91.5600   53.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   92.6470   55.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   91.9800   56.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   98.8410   51.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   99.8370   51.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640  100.5840   51.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   97.5320   51.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290   97.3490   50.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   96.4880   52.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610   95.4750   52.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   96.7130   53.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   98.0330   53.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   98.2450   54.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470   99.0900   52.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400  100.1090   53.1020 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

>  <Hyd>
5.0113001

>  <Elec>
-0.19692923

>  <vdW>
-11.743467

$$$$
9-S

 53 57  0  0  1  0  0  0  0  0999 V2000
    1.6910   94.4260   51.9990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   93.7990   52.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   94.5170   53.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   95.4470   53.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   94.0570   53.5030 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1730   92.9720   53.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   94.7520   52.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   95.8060   52.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   94.7750   51.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   92.6080   51.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   91.9820   51.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   92.5880   50.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   93.8700   51.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   94.7190   51.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   95.7920   51.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   95.6690   52.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   91.6560   49.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   91.6690   49.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   90.6030   49.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   89.3740   49.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   89.5940   48.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   88.7670   49.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   88.8600   49.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   90.7690   50.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   99.0740   52.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150  100.1250   52.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   98.2380   51.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   96.9760   52.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   97.0020   52.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   96.1390   52.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   98.3710   52.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   98.7810   52.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   94.2780   54.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   93.4050   55.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   95.6190   55.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   95.9710   56.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   97.4820   56.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   97.9350   56.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   97.8690   56.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   97.7990   57.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   95.5240   57.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   95.6010   57.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140   92.9240   53.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   92.4630   53.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   93.7290   54.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   93.8990   54.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   94.3250   53.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040   94.9570   54.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5830   94.1220   52.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   93.3170   51.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040   93.1620   50.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440   92.7220   51.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230   92.1040   51.0730 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

>  <Hyd>
5.9353714

>  <Elec>
0.87843686

>  <vdW>
-8.1635342

$$$$
10-SR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    1.5650   94.8010   51.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   94.2440   52.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   95.0160   52.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   95.9400   53.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   94.6260   53.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2830   93.5900   52.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   95.5630   52.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7080   96.5840   52.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   95.2210   51.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   94.3080   50.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   93.0350   51.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   92.3580   50.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   92.8950   50.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   94.1820   51.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   94.9300   51.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   96.0550   51.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   96.0180   52.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   91.9640   50.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   91.9280   49.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   90.9220   49.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   89.6770   49.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   89.0600   49.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   89.8990   48.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   89.1670   49.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   91.1380   50.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   99.2700   52.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160  100.3350   52.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   98.4790   51.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   97.1960   52.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   97.1520   52.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   96.2670   52.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   98.5030   52.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   98.8720   52.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   94.6160   54.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   93.6170   55.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   95.8770   55.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   96.0080   56.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   97.4480   56.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   97.6030   57.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   98.1320   56.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   97.7030   56.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   95.3380   56.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   95.7500   57.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   95.7250   54.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500   95.7710   54.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   96.8610   54.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160   97.7950   54.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   96.8040   53.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   97.7030   53.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   95.6070   53.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290   94.4710   53.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   93.5250   52.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   94.5310   53.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   93.6430   53.6620 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
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 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
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 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
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 44 53  1  0  0  0  0
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 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

>  <Hyd>
5.1687841

>  <Elec>
0.25262386

>  <vdW>
-20.0797

$$$$
10-RR
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    1.6470   95.0190   52.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   94.6830   51.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   95.5760   52.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   96.4170   52.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   95.4510   52.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7120   95.1580   51.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   94.3950   53.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2670   93.4730   53.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   94.8930   54.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   95.0380   54.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   93.5610   51.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   92.7480   50.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   93.0660   50.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   94.2630   51.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   94.8160   51.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   95.9660   52.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   96.1300   52.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   92.0590   50.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   91.8660   50.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   91.1940   49.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   89.9550   49.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   89.3990   49.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   90.1860   48.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   89.3750   49.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   91.5940   50.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   98.7850   53.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   99.7910   54.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   98.1680   53.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   96.9320   52.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   96.7470   53.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   95.8610   52.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   97.9540   53.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   98.1900   53.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   96.8180   52.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   97.7050   53.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   96.9010   52.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   98.1980   52.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   99.1350   51.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   98.6510   50.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  100.0500   51.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   99.4030   51.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   98.1330   51.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   98.5570   53.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   93.5010   53.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290   93.2810   53.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   93.0990   52.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   92.5670   51.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   93.3830   52.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   93.0660   51.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330   94.0730   53.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460   94.4710   54.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   95.0080   55.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060   94.1860   54.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3030   94.5000   55.0710 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

>  <Hyd>
5.4081888

>  <Elec>
-1.817488

>  <vdW>
0.9625482

$$$$
10-SS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    1.7370   94.4480   51.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   93.8240   52.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   94.5280   53.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   95.4490   53.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   94.0750   53.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1960   92.9790   53.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   94.6030   52.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9720   94.3740   51.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   96.0300   52.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   96.3330   51.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   92.6230   51.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   92.0210   50.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   92.6250   50.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   93.9040   51.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   94.7020   51.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   95.7790   51.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   95.6640   52.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   91.7560   49.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   91.7810   49.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   90.6810   49.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   89.4770   48.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   89.7330   47.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   88.8760   49.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   88.9360   48.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   90.8180   50.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   99.0470   52.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120  100.1050   52.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   98.2180   51.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   96.9500   52.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   96.9540   52.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   96.0910   52.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   98.3200   52.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   98.7240   52.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   94.5200   54.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   93.7680   55.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   95.8830   54.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   96.4450   56.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   96.2230   57.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   96.7730   57.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   95.1600   57.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   96.5960   56.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   97.5170   56.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   95.9490   56.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000   92.9060   53.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840   92.4710   53.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290   93.7000   54.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   93.8840   54.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   94.2600   53.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   94.8720   54.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520   94.0310   52.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   93.2280   51.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   93.0280   50.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   92.6700   51.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   92.0500   51.0910 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

>  <Hyd>
5.7552409

>  <Elec>
-0.011716898

>  <vdW>
-6.856319

$$$$
10-RS
NONAME
 54 58  0  0  1  0  0  0  0  0999 V2000
    1.6680   95.1700   51.9550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   94.5650   52.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   95.3050   52.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   96.2280   53.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   94.9280   53.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4630   95.6010   54.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   95.0920   52.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7870   94.6120   51.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   96.4620   51.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   96.9050   52.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   93.3520   51.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   92.7190   51.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   93.3040   50.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   94.5950   51.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   95.3810   51.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   96.4820   51.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   96.3950   52.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   92.4050   49.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   92.4090   49.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   91.3330   49.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   90.1050   49.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   89.4440   49.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   90.3440   48.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   89.6320   49.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   91.5000   50.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   98.9920   51.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   99.2320   51.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   97.7560   51.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   97.6500   52.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   98.8020   52.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   98.9990   53.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   99.6740   52.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610  100.6770   53.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   93.5480   54.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   92.8040   54.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   93.2720   54.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   91.8830   54.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   91.7730   55.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   92.0660   56.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   90.7500   55.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   92.4480   54.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   91.3230   55.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   91.4910   53.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   93.1910   53.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990   92.7040   53.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380   94.1540   54.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   94.4170   54.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   94.7790   53.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390   95.5230   54.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   94.4510   52.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   93.4750   51.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   93.1900   50.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   92.8510   52.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550   92.0970   51.3420 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

>  <Hyd>
5.6194654

>  <Elec>
-1.1523529

>  <vdW>
-6.0233612

$$$$
11-S
NONAME
 52 55  0  0  1  0  0  0  0  0999 V2000
    1.9230   94.1880   51.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   94.9920   52.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   94.4410   52.6880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   93.4940   52.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   95.1050   53.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7720   95.9370   53.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   94.1160   54.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   93.0810   54.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   94.3130   55.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   96.2100   52.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   96.6440   52.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   95.8600   51.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   94.5660   51.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   93.6200   50.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   92.6300   50.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   92.9360   51.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   96.6040   51.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   96.4270   51.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   97.7900   52.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   98.9330   52.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   99.7200   53.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   98.6210   53.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   99.2840   51.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   97.8410   52.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   89.3630   49.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   88.5340   49.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   90.4310   49.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   91.3500   50.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   90.8860   49.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   91.4050   49.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   89.5900   49.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   88.9090   48.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   95.7210   52.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   95.1010   51.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   97.0630   52.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540   97.7920   51.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   99.2380   52.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   99.6210   52.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9620   97.3720   51.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   94.1940   54.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160   94.8670   54.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400   93.4330   53.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   93.4600   52.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   92.4660   51.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   92.4370   51.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   92.7240   50.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   91.4550   52.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860   93.1830   53.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570   94.4680   52.6120 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

>  <Hyd>
4.225822

>  <Elec>
-5.3834748

>  <vdW>
-19.253569

$$$$
12-S

 55 58  0  0  1  0  0  0  0  0999 V2000
    0.9330   95.4820   51.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   94.8420   52.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   95.5860   53.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   96.5340   53.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   94.9910   53.8080 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   94.4770   53.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   96.0250   54.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   95.4750   55.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   96.6650   55.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   96.8690   53.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   97.5690   54.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   97.4870   52.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   93.6200   51.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   92.9930   51.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   93.5790   50.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   94.9110   51.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   95.7780   51.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   96.8780   51.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   96.7540   52.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   92.5940   50.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   92.5760   49.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   91.5330   50.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   90.2460   49.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   89.6310   50.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   89.7540   49.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   90.3840   48.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   91.7420   50.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   99.3190   51.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   99.4850   51.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   98.0920   51.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   98.0780   51.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   99.2780   52.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   99.5390   52.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220  100.0840   52.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960  101.0970   52.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   93.9440   54.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   94.1740   55.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   92.7380   54.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   91.5970   55.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   91.3130   54.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   91.0630   53.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   92.1990   54.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   90.4860   54.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   91.8430   56.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   90.7530   55.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   96.0310   52.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   95.9150   51.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   95.4010   53.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   94.5170   52.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9330   93.3550   54.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   94.7200   54.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   93.2540   53.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 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

>  <Hyd>
3.8661957

>  <Elec>
-3.5807893

>  <vdW>
-7.9479566

$$$$
13-S

 47 51  0  0  1  0  0  0  0  0999 V2000
    1.6320   94.5410   52.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   95.2940   53.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   96.5180   53.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   97.0040   52.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   96.2720   51.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   94.9820   51.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   94.0900   50.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   93.0640   50.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   93.3000   51.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   97.0520   51.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   96.9080   50.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   98.2090   52.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   99.3740   52.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750  100.1440   52.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   99.0830   52.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   99.7410   51.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   98.2080   52.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   90.2850   48.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   89.9260   47.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   91.5560   49.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   91.8150   50.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   90.7260   50.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   90.6470   51.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   89.7320   49.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   88.7360   49.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   94.7160   55.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   94.3630   56.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   95.1870   55.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   95.6650   54.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   96.3520   53.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   96.2490   55.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   94.7980   53.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   93.4350   53.7010 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0940   93.0540   52.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   93.5670   54.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590   93.8420   53.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   92.6540   54.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   92.5150   54.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   92.8820   55.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   91.2200   54.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   90.2390   55.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   88.9560   55.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   88.4690   54.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   88.2620   55.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   89.1660   55.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   90.0650   54.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   90.6000   56.1810 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

>  <Hyd>
4.4227681

>  <Elec>
-4.8660755

>  <vdW>
-2.4763598

$$$$
14

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4900   94.2530   51.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   93.4860   52.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   94.0780   53.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   93.4350   53.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   92.3730   53.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   93.5200   52.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   94.0360   54.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   93.4040   55.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   93.5780   56.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   92.3190   55.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   93.8980   55.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   95.1120   54.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   95.0510   53.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   92.2930   51.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   91.8210   50.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   92.5400   50.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   93.8430   51.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   94.8040   50.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   95.7940   51.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   95.5150   52.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   91.6860   49.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   91.7940   49.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   90.5680   49.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   89.3690   48.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   88.8200   48.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   89.6410   47.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   88.7460   49.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   90.6160   50.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   98.4550   51.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   98.7320   51.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   97.2050   51.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   97.0480   51.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   98.1820   52.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   98.3300   53.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   99.0960   52.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540  100.0950   52.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   93.9480   54.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   94.9560   54.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0170   93.1370   53.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   93.3930   52.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   92.3680   51.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   92.4190   51.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650   92.5580   50.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600   91.3580   52.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   93.3240   53.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   94.4120   52.4650 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

>  <Hyd>
3.9504623

>  <Elec>
-3.7003896

>  <vdW>
-8.7557335

$$$$
