@MOLECULE lig.pdb 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 N1A 40.1170 4.6970 16.3940 N.ar 100 COA100 -0.2040 2 C2A 40.1590 6.0110 16.3340 C.ar 100 COA100 0.2016 3 N3A 41.1050 6.7850 15.8680 N.ar 100 COA100 -0.2048 4 C4A 42.2800 6.1060 15.3390 C.ar 100 COA100 0.1692 5 C5A 42.2910 4.6450 15.3840 C.ar 100 COA100 0.1518 6 C6A 41.1300 3.9810 15.9470 C.ar 100 COA100 0.1919 7 N6A 41.0380 2.6570 16.0350 N.pl3 100 COA100 -0.1054 8 N7A 43.4590 4.1310 14.8580 N.ar 100 COA100 -0.2193 9 C8A 44.0800 5.3070 14.5190 C.ar 100 COA100 0.1816 10 N9A 43.4700 6.5400 14.7540 N.ar 100 COA100 -0.2693 11 C1B 43.9260 7.9320 14.4620 C.3 100 COA100 0.2408 12 C2B 44.2940 8.8010 15.6740 C.3 100 COA100 0.2310 13 O2B 43.5210 10.0080 15.7280 O.3 100 COA100 -0.2156 14 C3B 45.7870 9.1130 15.4970 C.3 100 COA100 0.1904 15 O3B 46.6150 8.4700 16.4690 O.3 100 COA100 -0.2674 16 P3B 46.9560 9.0680 17.9420 P.3 100 COA100 0.5327 17 O7A 45.9350 8.4400 19.0200 O.3 100 COA100 -0.1145 18 O8A 48.4700 8.6430 18.3100 O.3 100 COA100 -0.1145 19 O9A 46.8430 10.6700 17.9690 O.2 100 COA100 -0.2224 20 C4B 46.1200 8.7070 14.0370 C.3 100 COA100 0.1775 21 O4B 45.0800 7.8120 13.6310 O.3 100 COA100 -0.3307 22 C5B 47.4530 7.9800 13.7500 C.3 100 COA100 0.1812 23 O5B 47.5420 6.7350 14.4530 O.3 100 COA100 -0.3112 24 P1A 48.2580 5.4400 13.8030 P.3 100 COA100 0.2189 25 O1A 49.7270 5.8410 13.3050 O.2 100 COA100 -0.5170 26 O2A 48.3340 4.2560 14.8860 O.3 100 COA100 -0.4371 27 O3A 47.3860 4.8970 12.5720 O.3 100 COA100 -0.2703 28 P2A 47.6870 5.1960 11.0200 P.3 100 COA100 0.2188 29 O4A 48.3510 6.6430 10.8190 O.3 100 COA100 -0.4371 30 O5A 48.6680 4.0720 10.4460 O.2 100 COA100 -0.5170 31 O6A 46.2840 5.1340 10.2600 O.3 100 COA100 -0.3138 32 CBP 43.9260 4.5190 9.8950 C.3 100 COA100 0.0645 33 CCP 45.2270 4.2740 10.7130 C.3 100 COA100 0.1519 34 CDP 43.0390 3.2380 9.9870 C.3 100 COA100 0.0056 35 CEP 43.1680 5.6880 10.5780 C.3 100 COA100 0.0056 36 CAP 44.3010 4.8550 8.3990 C.3 100 COA100 0.2312 37 OAP 44.8940 3.7020 7.8000 O.3 100 COA100 -0.2131 38 C9P 43.1240 5.3520 7.5310 C.2 100 COA100 0.2719 39 O9P 42.5990 6.4470 7.7850 O.2 100 COA100 -0.2706 40 N8P 42.7070 4.5860 6.5280 N.am 100 COA100 -0.2028 41 C7P 41.8430 5.1850 5.5050 C.3 100 COA100 0.1248 42 C6P 40.3790 4.9000 5.8110 C.3 100 COA100 0.1102 43 C5P 39.4770 5.5760 4.7880 C.2 100 COA100 0.2432 44 O5P 39.3660 6.8060 4.8370 O.2 100 COA100 -0.2733 45 N4P 38.8480 4.7920 3.8910 N.am 100 COA100 -0.2044 46 C3P 37.4620 5.0510 3.4390 C.3 100 COA100 0.1276 47 C2P 36.5580 5.4220 4.6210 C.3 100 COA100 0.0920 48 S1P 36.3710 3.9880 5.7260 S.3 100 COA100 -0.0802 @BOND 1 46 45 1 2 46 47 1 3 45 43 am 4 47 48 1 5 43 44 2 6 43 42 1 7 41 42 1 8 41 40 1 9 40 38 am 10 38 39 2 11 38 36 1 12 37 36 1 13 36 32 1 14 32 34 1 15 32 35 1 16 32 33 1 17 31 33 1 18 31 28 1 19 30 28 2 20 29 28 1 21 28 27 1 22 27 24 1 23 25 24 2 24 21 20 1 25 21 11 1 26 22 20 1 27 22 23 1 28 24 23 1 29 24 26 1 30 20 14 1 31 11 10 1 32 11 12 1 33 9 10 ar 34 9 8 ar 35 10 4 ar 36 8 5 ar 37 4 5 ar 38 4 3 ar 39 5 6 ar 40 14 12 1 41 14 15 1 42 12 13 1 43 3 2 ar 44 6 7 1 45 6 1 ar 46 2 1 ar 47 15 16 1 48 16 19 2 49 16 18 1 50 16 17 1