@MOLECULE (3beta,5xi)-3-hydroxylanosta-8,24-dien-30-oic acid 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -6.3145 2.1594 0.0295 O.3 1 UNL1 -0.5712 2 O 0.5335 0.2057 -2.1492 O.3 1 UNL1 -0.5490 3 O 1.2290 -1.7519 -2.8990 O.2 1 UNL1 -0.5315 4 C 1.5973 -0.9597 0.5056 C.3 1 UNL1 0.1001 5 C 0.5900 -1.5842 -0.5350 C.3 1 UNL1 -0.0453 6 C -2.4504 0.4809 0.6862 C.3 1 UNL1 0.0669 7 C 2.9287 -1.5992 0.0222 C.3 1 UNL1 -0.1493 8 C -0.8123 -1.1942 -0.1860 C.2 1 UNL1 -0.0822 9 C -3.4528 -0.2959 -0.2182 C.3 1 UNL1 -0.1362 10 C -1.0469 0.0419 0.2882 C.2 1 UNL1 -0.0058 11 C 1.5014 0.5601 0.4051 C.3 1 UNL1 -0.3017 12 C 0.9908 -3.0738 -0.5084 C.3 1 UNL1 -0.2752 13 C 2.5280 -3.0564 -0.3429 C.3 1 UNL1 -0.2776 14 C -4.9419 0.1270 -0.1216 C.3 1 UNL1 0.0305 15 C 0.0416 1.0558 0.5052 C.3 1 UNL1 -0.2613 16 C -1.8612 -2.2242 -0.4520 C.3 1 UNL1 -0.2722 17 C -3.2617 -1.8013 0.0086 C.3 1 UNL1 -0.2724 18 C -2.6515 1.9948 0.4519 C.3 1 UNL1 -0.2915 19 C 4.2011 -1.5398 0.8881 C.3 1 UNL1 -0.0830 20 C 1.2298 -1.3818 1.9327 C.3 1 UNL1 -0.4560 21 C -5.0189 1.6702 -0.2793 C.3 1 UNL1 0.1385 22 C -4.0992 2.4179 0.6876 C.3 1 UNL1 -0.2997 23 C 0.8391 -1.1061 -1.9590 C.2 1 UNL1 0.6325 24 C -2.5681 0.1725 2.1888 C.3 1 UNL1 -0.4558 25 C -5.7055 -0.4937 -1.3132 C.3 1 UNL1 -0.4698 26 C -5.6347 -0.3152 1.1679 C.3 1 UNL1 -0.4501 27 C 4.6460 -0.0890 1.1549 C.3 1 UNL1 -0.2836 28 C 4.1336 -2.2858 2.2265 C.3 1 UNL1 -0.4521 29 C 5.1012 0.6286 -0.1264 C.3 1 UNL1 -0.2659 30 C 5.3620 2.0689 0.1680 C.2 1 UNL1 -0.2286 31 C 4.7298 3.1045 -0.3987 C.2 1 UNL1 0.0485 32 C 3.6566 2.9833 -1.4291 C.3 1 UNL1 -0.4523 33 C 5.0631 4.5113 -0.0132 C.3 1 UNL1 -0.4610 34 H -7.0029 1.6242 -0.4053 H 1 UNL1 0.3121 35 H 0.6490 0.4926 -3.0884 H 1 UNL1 0.3424 36 H 3.1995 -1.0797 -0.9369 H 1 UNL1 0.1387 37 H -3.1380 -0.0702 -1.2745 H 1 UNL1 0.1469 38 H 1.9543 0.9128 -0.5417 H 1 UNL1 0.1520 39 H 2.1046 1.0383 1.2012 H 1 UNL1 0.1446 40 H 0.6877 -3.6093 -1.4233 H 1 UNL1 0.1565 41 H 0.5075 -3.5951 0.3336 H 1 UNL1 0.1434 42 H 2.8451 -3.7728 0.4286 H 1 UNL1 0.1374 43 H 3.0249 -3.3645 -1.2779 H 1 UNL1 0.1461 44 H -0.0977 1.5258 1.5017 H 1 UNL1 0.1419 45 H -0.0903 1.8669 -0.2463 H 1 UNL1 0.1567 46 H -1.5920 -3.1817 0.0407 H 1 UNL1 0.1461 47 H -1.8786 -2.4445 -1.5422 H 1 UNL1 0.1500 48 H -4.0237 -2.3830 -0.5412 H 1 UNL1 0.1370 49 H -3.4087 -2.0520 1.0751 H 1 UNL1 0.1419 50 H -2.3466 2.2528 -0.5809 H 1 UNL1 0.1440 51 H -1.9916 2.5779 1.1214 H 1 UNL1 0.1419 52 H 5.0029 -2.0373 0.2780 H 1 UNL1 0.1328 53 H 1.3692 -2.4550 2.0923 H 1 UNL1 0.1474 54 H 0.1824 -1.1510 2.1640 H 1 UNL1 0.1558 55 H 1.8447 -0.8481 2.6655 H 1 UNL1 0.1459 56 H -4.8044 1.9624 -1.3328 H 1 UNL1 0.1137 57 H -4.2195 3.5090 0.5421 H 1 UNL1 0.1504 58 H -4.4114 2.2310 1.7321 H 1 UNL1 0.1556 59 H -2.3685 -0.8844 2.3976 H 1 UNL1 0.1496 60 H -3.5661 0.4054 2.5746 H 1 UNL1 0.1505 61 H -1.8477 0.7602 2.7684 H 1 UNL1 0.1437 62 H -5.2251 -0.2609 -2.2695 H 1 UNL1 0.1474 63 H -6.7379 -0.1348 -1.3626 H 1 UNL1 0.1373 64 H -5.7544 -1.5852 -1.2303 H 1 UNL1 0.1510 65 H -5.1891 0.1594 2.0508 H 1 UNL1 0.1524 66 H -5.5808 -1.3989 1.3082 H 1 UNL1 0.1424 67 H -6.6943 -0.0318 1.1701 H 1 UNL1 0.1476 68 H 5.4738 -0.0846 1.8891 H 1 UNL1 0.1369 69 H 3.8254 0.4764 1.6345 H 1 UNL1 0.1448 70 H 3.6193 -1.7044 2.9985 H 1 UNL1 0.1457 71 H 5.1411 -2.4992 2.6015 H 1 UNL1 0.1373 72 H 3.6110 -3.2435 2.1351 H 1 UNL1 0.1445 73 H 4.3414 0.5045 -0.9232 H 1 UNL1 0.1437 74 H 6.0217 0.1519 -0.5218 H 1 UNL1 0.1429 75 H 6.1356 2.2313 0.9171 H 1 UNL1 0.1430 76 H 3.7712 2.0863 -2.0531 H 1 UNL1 0.1552 77 H 3.6411 3.8425 -2.1122 H 1 UNL1 0.1489 78 H 2.6657 2.9304 -0.9517 H 1 UNL1 0.1605 79 H 5.7382 4.5679 0.8501 H 1 UNL1 0.1495 80 H 4.1593 5.0793 0.2464 H 1 UNL1 0.1533 81 H 5.5566 5.0390 -0.8419 H 1 UNL1 0.1543 @BOND 1 35 2 1 2 3 23 2 3 62 25 1 4 2 23 1 5 77 32 1 6 76 32 1 7 23 5 1 8 47 16 1 9 32 78 1 10 32 31 1 11 40 12 1 12 63 25 1 13 56 21 1 14 25 64 1 15 25 14 1 16 43 13 1 17 37 9 1 18 36 7 1 19 73 29 1 20 81 33 1 21 50 18 1 22 38 11 1 23 48 17 1 24 5 12 1 25 5 8 1 26 5 4 1 27 74 29 1 28 12 13 1 29 12 41 1 30 16 8 1 31 16 17 1 32 16 46 1 33 34 1 1 34 31 33 1 35 31 30 2 36 13 7 1 37 13 42 1 38 21 14 1 39 21 1 1 40 21 22 1 41 45 15 1 42 9 14 1 43 9 17 1 44 9 6 1 45 8 10 2 46 29 30 1 47 29 27 1 48 14 26 1 49 33 80 1 50 33 79 1 51 17 49 1 52 7 4 1 53 7 19 1 54 30 75 1 55 52 19 1 56 10 15 1 57 10 6 1 58 11 15 1 59 11 4 1 60 11 39 1 61 18 6 1 62 18 22 1 63 18 51 1 64 15 44 1 65 4 20 1 66 57 22 1 67 6 24 1 68 22 58 1 69 19 27 1 70 19 28 1 71 27 69 1 72 27 68 1 73 26 67 1 74 26 66 1 75 26 65 1 76 20 53 1 77 20 54 1 78 20 55 1 79 72 28 1 80 24 59 1 81 24 60 1 82 24 61 1 83 28 71 1 84 28 70 1