@MOLECULE ILV 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8110 -1.1480 -0.4880 C.ar 1 LIG1 0.0396 2 C -0.6970 -2.3450 -1.2260 C.ar 1 LIG1 -0.0399 3 C -0.9530 -3.5920 -0.6660 C.ar 1 LIG1 -0.0580 4 C -1.3420 -3.7010 0.6640 C.ar 1 LIG1 -0.0377 5 C -1.4460 -2.5240 1.4130 C.ar 1 LIG1 0.0485 6 C -1.1830 -1.2480 0.8940 C.ar 1 LIG1 0.0239 7 C -1.3430 -0.3230 2.0050 C.ar 1 LIG1 -0.0188 8 C -1.7500 -1.0670 3.0970 C.ar 1 LIG1 0.0060 9 N -1.8130 -2.3770 2.7290 N.ar 1 LIG1 -0.3603 10 N -0.5760 0.0460 -1.1660 N.pl3 1 LIG1 -0.3208 11 C -1.7340 0.8510 -1.5190 C.3 1 LIG1 0.0015 12 C 0.8100 0.5560 -1.3080 C.3 1 LIG1 0.1018 13 C 1.0960 1.1220 -2.7200 C.3 1 LIG1 -0.0196 14 C 2.5580 1.5770 -2.8420 C.3 1 LIG1 -0.0605 15 C 0.8200 0.0860 -3.8170 C.3 1 LIG1 -0.0605 16 C 1.0000 1.6100 -0.1890 C.2 1 LIG1 0.2340 17 O 0.8850 2.8220 -0.3480 O.2 1 LIG1 -0.2738 18 N 1.1380 1.0190 1.0580 N.am 1 LIG1 -0.3084 19 CA 0.3840 1.5660 2.1820 C.3 1 LIG1 0.0503 20 C -1.1050 1.1660 2.0520 C.3 1 LIG1 -0.0050 21 C 1.0080 1.1120 3.5090 C.3 1 LIG1 0.0629 22 O 2.3320 1.6340 3.6330 O.3 1 LIG1 -0.3932 23 H -0.4200 -2.2920 -2.2770 H 1 LIG1 0.0636 24 H -0.8630 -4.4860 -1.2780 H 1 LIG1 0.0619 25 H -1.5550 -4.6720 1.1000 H 1 LIG1 0.0638 26 H -1.9870 -0.7690 4.1100 H 1 LIG1 0.0810 27 H -2.0750 -3.1420 3.3360 H 1 LIG1 0.1653 28 H -2.1520 0.5050 -2.4700 H 1 LIG1 0.0428 29 H -1.4750 1.9090 -1.6300 H 1 LIG1 0.0428 30 H -2.5270 0.7890 -0.7670 H 1 LIG1 0.0428 31 H 1.5230 -0.2610 -1.1230 H 1 LIG1 0.0598 32 H 0.4620 1.9960 -2.9110 H 1 LIG1 0.0318 33 H 3.2480 0.7470 -2.6550 H 1 LIG1 0.0233 34 H 2.7930 2.3780 -2.1340 H 1 LIG1 0.0233 35 H 2.7610 1.9640 -3.8470 H 1 LIG1 0.0233 36 H 1.4130 -0.8220 -3.6620 H 1 LIG1 0.0233 37 H 1.0740 0.4890 -4.8040 H 1 LIG1 0.0233 38 H -0.2350 -0.1980 -3.8480 H 1 LIG1 0.0233 39 H 1.2640 0.0120 1.0660 H 1 LIG1 0.1491 40 HA 0.4520 2.6600 2.1240 H 1 LIG1 0.0524 41 H -1.5360 1.6260 1.1570 H 1 LIG1 0.0332 42 H -1.6610 1.5940 2.8980 H 1 LIG1 0.0332 43 H1 1.0810 0.0220 3.5730 H 1 LIG1 0.0576 44 H2 0.4250 1.4730 4.3620 H 1 LIG1 0.0576 45 H 2.7140 1.6330 2.7350 H 1 LIG1 0.2095 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 9 ar 12 6 7 ar 13 7 8 ar 14 7 20 1 15 8 9 ar 16 8 26 1 17 9 27 1 18 10 11 1 19 10 12 1 20 11 28 1 21 11 29 1 22 11 30 1 23 12 13 1 24 12 16 1 25 12 31 1 26 13 14 1 27 13 15 1 28 13 32 1 29 14 33 1 30 14 34 1 31 14 35 1 32 15 36 1 33 15 37 1 34 15 38 1 35 16 17 2 36 16 18 am 37 18 19 1 38 18 39 1 39 19 20 1 40 19 21 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 43 1 46 21 44 1 47 22 45 1