@MOLECULE celastrol 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0859 3.2719 -0.0683 O.3 1 UNL1111111111 -0.5777 2 O 3.3493 2.3034 -2.0482 O.2 1 UNL1111111111 -0.5198 3 O -6.8372 1.2144 -0.6062 O.2 1 UNL1111111111 -0.4114 4 O -5.1515 2.9314 0.5278 O.2 1 UNL1111111111 -0.3999 5 C 1.3200 -0.2881 0.5113 C.3 1 UNL1111111111 0.0705 6 C 2.8205 -0.5807 0.8144 C.3 1 UNL1111111111 -0.1457 7 C 0.5528 -1.6346 0.3028 C.3 1 UNL1111111111 0.0424 8 C 3.5458 -1.5331 -0.1709 C.3 1 UNL1111111111 0.0943 9 C 1.2005 -2.3426 -0.9099 C.3 1 UNL1111111111 -0.2862 10 C 2.6589 -2.7091 -0.6406 C.3 1 UNL1111111111 -0.2974 11 C 0.6880 0.4147 1.7367 C.3 1 UNL1111111111 -0.3026 12 C 3.6634 0.6898 1.0821 C.3 1 UNL1111111111 -0.2888 13 C -0.9227 -1.3435 0.0787 C.2 1 UNL1111111111 0.0559 14 C 4.0708 -0.7888 -1.4103 C.3 1 UNL1111111111 -0.2915 15 C -1.6543 -0.4109 1.0251 C.3 1 UNL1111111111 0.0415 16 C 4.4542 1.3322 -0.0740 C.3 1 UNL1111111111 0.0249 17 C -0.7734 0.7741 1.4766 C.3 1 UNL1111111111 -0.2708 18 C 1.1239 0.6115 -0.7146 C.3 1 UNL1111111111 -0.4742 19 C 5.0642 0.3095 -1.0412 C.3 1 UNL1111111111 -0.2801 20 C 0.6377 -2.5903 1.5100 C.3 1 UNL1111111111 -0.4611 21 C 4.7431 -2.1726 0.5781 C.3 1 UNL1111111111 -0.4730 22 C -2.9528 0.1330 0.4354 C.2 1 UNL1111111111 0.0925 23 C -1.6038 -1.9529 -0.9134 C.2 1 UNL1111111111 -0.2711 24 C -2.1247 -1.2252 2.2557 C.3 1 UNL1111111111 -0.4460 25 C 5.5862 2.1962 0.5190 C.3 1 UNL1111111111 -0.4606 26 C 3.5858 2.2866 -0.8690 C.2 1 UNL1111111111 0.6342 27 C -3.6636 -0.7045 -0.5334 C.2 1 UNL1111111111 -0.0701 28 C -2.9988 -1.6979 -1.1679 C.2 1 UNL1111111111 -0.0784 29 C -3.4780 1.3077 0.8350 C.2 1 UNL1111111111 -0.3602 30 C -5.0609 -0.3959 -0.8097 C.2 1 UNL1111111111 -0.1161 31 C -4.7687 1.8026 0.3397 C.2 1 UNL1111111111 0.4547 32 C -5.5702 0.7900 -0.4087 C.2 1 UNL1111111111 0.1056 33 C -5.8850 -1.4018 -1.5373 C.3 1 UNL1111111111 -0.4265 34 H 2.7979 -1.1278 1.7996 H 1 UNL1111111111 0.1367 35 H 1.1265 -1.7005 -1.8080 H 1 UNL1111111111 0.1517 36 H 0.6466 -3.2715 -1.1500 H 1 UNL1111111111 0.1362 37 H 2.6933 -3.5246 0.1087 H 1 UNL1111111111 0.1383 38 H 3.0963 -3.1547 -1.5556 H 1 UNL1111111111 0.1381 39 H 1.2468 1.3431 1.9731 H 1 UNL1111111111 0.1455 40 H 0.7806 -0.2174 2.6370 H 1 UNL1111111111 0.1364 41 H 3.0182 1.4695 1.5396 H 1 UNL1111111111 0.1606 42 H 4.3951 0.4253 1.8763 H 1 UNL1111111111 0.1427 43 H 3.2208 -0.3524 -1.9782 H 1 UNL1111111111 0.1602 44 H 4.5520 -1.5017 -2.1062 H 1 UNL1111111111 0.1372 45 H -1.2014 1.2211 2.3966 H 1 UNL1111111111 0.1438 46 H -0.8166 1.5721 0.7042 H 1 UNL1111111111 0.1585 47 H 1.2644 1.6678 -0.4624 H 1 UNL1111111111 0.1515 48 H 1.8251 0.3687 -1.5240 H 1 UNL1111111111 0.1625 49 H 0.1152 0.5218 -1.1391 H 1 UNL1111111111 0.1585 50 H 5.9731 -0.1355 -0.5922 H 1 UNL1111111111 0.1451 51 H 5.4111 0.8197 -1.9644 H 1 UNL1111111111 0.1540 52 H 1.6631 -2.9267 1.6960 H 1 UNL1111111111 0.1512 53 H 0.2888 -2.1234 2.4364 H 1 UNL1111111111 0.1489 54 H 0.0263 -3.4833 1.3369 H 1 UNL1111111111 0.1487 55 H 5.4158 -1.4129 0.9875 H 1 UNL1111111111 0.1471 56 H 4.4097 -2.7934 1.4146 H 1 UNL1111111111 0.1380 57 H 5.3316 -2.8062 -0.0924 H 1 UNL1111111111 0.1437 58 H -1.1343 -2.6671 -1.5888 H 1 UNL1111111111 0.1609 59 H -2.5879 -2.1706 1.9512 H 1 UNL1111111111 0.1542 60 H -1.2928 -1.4554 2.9281 H 1 UNL1111111111 0.1511 61 H -2.8675 -0.6678 2.8402 H 1 UNL1111111111 0.1585 62 H 5.1900 2.9621 1.1993 H 1 UNL1111111111 0.1661 63 H 6.2970 1.5860 1.0860 H 1 UNL1111111111 0.1509 64 H 6.1520 2.7144 -0.2640 H 1 UNL1111111111 0.1534 65 H -3.4823 -2.3263 -1.9165 H 1 UNL1111111111 0.1529 66 H -2.9941 1.9753 1.5451 H 1 UNL1111111111 0.1836 67 H 2.5383 3.9330 -0.5543 H 1 UNL1111111111 0.3531 68 H -6.9652 -1.2148 -1.4636 H 1 UNL1111111111 0.1409 69 H -5.7242 -2.4156 -1.1379 H 1 UNL1111111111 0.1608 70 H -5.6306 -1.4245 -2.6087 H 1 UNL1111111111 0.1601 71 H -7.3745 0.5489 -1.1114 H 1 UNL1111111111 0.3109 @BOND 1 1 26 1 2 1 67 1 3 2 26 2 4 3 32 1 5 3 71 1 6 4 31 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 18 1 11 6 8 1 12 6 12 1 13 6 34 1 14 7 9 1 15 7 13 1 16 7 20 1 17 8 10 1 18 8 14 1 19 8 21 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 37 1 24 10 38 1 25 11 17 1 26 11 39 1 27 11 40 1 28 12 16 1 29 12 41 1 30 12 42 1 31 13 15 1 32 13 23 2 33 14 19 1 34 14 43 1 35 14 44 1 36 15 17 1 37 15 22 1 38 15 24 1 39 16 19 1 40 16 25 1 41 16 26 1 42 17 45 1 43 17 46 1 44 18 47 1 45 18 48 1 46 18 49 1 47 19 50 1 48 19 51 1 49 20 52 1 50 20 53 1 51 20 54 1 52 21 55 1 53 21 56 1 54 21 57 1 55 22 27 1 56 22 29 2 57 23 28 1 58 23 58 1 59 24 59 1 60 24 60 1 61 24 61 1 62 25 62 1 63 25 63 1 64 25 64 1 65 27 28 2 66 27 30 1 67 28 65 1 68 29 31 1 69 29 66 1 70 30 32 2 71 30 33 1 72 31 32 1 73 33 68 1 74 33 69 1 75 33 70 1