@MOLECULE besigomsin 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1781 -4.3218 1.3382 O.3 1 UNL1111111111 -0.5967 2 O 4.9896 0.8679 -0.4218 O.3 1 UNL1111111111 -0.3455 3 O 3.7706 2.4432 0.8454 O.3 1 UNL1111111111 -0.3086 4 O 0.8740 2.2731 1.2276 O.3 1 UNL1111111111 -0.2975 5 O -0.6713 2.1062 -1.1259 O.3 1 UNL1111111111 -0.3055 6 O -4.6086 -0.1701 0.6429 O.3 1 UNL1111111111 -0.3037 7 O -3.4891 2.0357 -0.9033 O.3 1 UNL1111111111 -0.3263 8 C -0.1181 -3.2801 0.4098 C.3 1 UNL1111111111 0.3435 9 C 1.1146 -3.1393 -0.5236 C.3 1 UNL1111111111 -0.1337 10 C -0.2862 -2.0696 1.3643 C.3 1 UNL1111111111 -0.3222 11 C 1.0172 -1.9012 -1.4372 C.3 1 UNL1111111111 -0.2840 12 C 1.6850 -0.7206 -0.7984 C.ar 1 UNL1111111111 0.0427 13 C -1.1103 -0.9688 0.7796 C.ar 1 UNL1111111111 0.0935 14 C -1.4105 -3.6405 -0.3226 C.3 1 UNL1111111111 -0.5081 15 C 1.3149 -4.3964 -1.3773 C.3 1 UNL1111111111 -0.4554 16 C 0.9454 0.2026 -0.0576 C.ar 1 UNL1111111111 -0.0752 17 C -0.5053 0.0846 0.0799 C.ar 1 UNL1111111111 -0.1405 18 C 3.0784 -0.5796 -0.9710 C.ar 1 UNL1111111111 -0.2558 19 C 1.5777 1.3108 0.5596 C.ar 1 UNL1111111111 0.1857 20 C -2.4930 -0.9933 0.9384 C.ar 1 UNL1111111111 -0.3086 21 C -1.3124 1.0773 -0.4906 C.ar 1 UNL1111111111 0.2197 22 C 3.6644 0.5149 -0.3850 C.ar 1 UNL1111111111 0.1682 23 C 2.9375 1.4552 0.3767 C.ar 1 UNL1111111111 0.0245 24 C -3.2924 0.0225 0.3920 C.ar 1 UNL1111111111 0.2307 25 C -2.7032 1.0734 -0.3212 C.ar 1 UNL1111111111 -0.0456 26 C 5.0784 2.0930 0.3421 C.3 1 UNL1111111111 0.1487 27 C 0.4789 1.8544 2.5343 C.3 1 UNL1111111111 -0.2048 28 C -0.9612 2.1705 -2.5216 C.3 1 UNL1111111111 -0.2051 29 C -5.5432 0.7254 0.0540 C.3 1 UNL1111111111 -0.1908 30 C -3.3048 3.3228 -0.3077 C.3 1 UNL1111111111 -0.2086 31 H 2.0105 -3.0320 0.1431 H 1 UNL1111111111 0.1590 32 H 0.7177 -1.7038 1.6676 H 1 UNL1111111111 0.1716 33 H -0.7425 -2.4445 2.3093 H 1 UNL1111111111 0.1757 34 H -0.0423 -1.6797 -1.6796 H 1 UNL1111111111 0.1624 35 H 1.4894 -2.1137 -2.4189 H 1 UNL1111111111 0.1514 36 H -1.7159 -2.8529 -1.0220 H 1 UNL1111111111 0.1656 37 H -1.3164 -4.5701 -0.8902 H 1 UNL1111111111 0.1446 38 H -2.2334 -3.7783 0.3913 H 1 UNL1111111111 0.1635 39 H 1.3617 -5.3029 -0.7651 H 1 UNL1111111111 0.1377 40 H 0.5136 -4.5247 -2.1127 H 1 UNL1111111111 0.1447 41 H 2.2604 -4.3451 -1.9319 H 1 UNL1111111111 0.1485 42 H 0.2109 -5.1905 0.9040 H 1 UNL1111111111 0.3169 43 H 3.6507 -1.3016 -1.5420 H 1 UNL1111111111 0.1773 44 H -2.9759 -1.7978 1.4897 H 1 UNL1111111111 0.1815 45 H 5.7298 1.9001 1.2047 H 1 UNL1111111111 0.1376 46 H 5.4024 2.8873 -0.3433 H 1 UNL1111111111 0.1393 47 H 1.3573 1.6695 3.1579 H 1 UNL1111111111 0.1299 48 H -0.1656 0.9692 2.4867 H 1 UNL1111111111 0.1409 49 H -0.0811 2.7240 2.8982 H 1 UNL1111111111 0.1469 50 H -0.3708 3.0384 -2.8405 H 1 UNL1111111111 0.1489 51 H -2.0281 2.3341 -2.7025 H 1 UNL1111111111 0.1424 52 H -0.6127 1.2621 -3.0214 H 1 UNL1111111111 0.1309 53 H -5.4306 0.7551 -1.0351 H 1 UNL1111111111 0.1448 54 H -5.4421 1.7257 0.4851 H 1 UNL1111111111 0.1381 55 H -6.5020 0.2718 0.3356 H 1 UNL1111111111 0.1421 56 H -3.9922 3.9536 -0.8807 H 1 UNL1111111111 0.1399 57 H -2.2692 3.6642 -0.4275 H 1 UNL1111111111 0.1552 58 H -3.5771 3.2988 0.7506 H 1 UNL1111111111 0.1274 @BOND 1 1 8 1 2 1 42 1 3 2 22 1 4 2 26 1 5 3 23 1 6 3 26 1 7 4 19 1 8 4 27 1 9 5 21 1 10 5 28 1 11 6 24 1 12 6 29 1 13 7 25 1 14 7 30 1 15 8 9 1 16 8 10 1 17 8 14 1 18 9 11 1 19 9 15 1 20 9 31 1 21 10 13 1 22 10 32 1 23 10 33 1 24 11 12 1 25 11 34 1 26 11 35 1 27 12 16 ar 28 12 18 ar 29 13 17 ar 30 13 20 ar 31 14 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 15 40 1 36 15 41 1 37 16 17 1 38 16 19 ar 39 17 21 ar 40 18 22 ar 41 18 43 1 42 19 23 ar 43 20 24 ar 44 20 44 1 45 21 25 ar 46 22 23 ar 47 24 25 ar 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1