@MOLECULE (3alpha,5beta,7alpha,12alpha,24r)-cholestane-3,7,12,24,26,27-hexol 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.6237 -1.1956 -0.2026 C.3 1 UNL1 -0.1942 2 C 1.2805 -0.8318 0.4259 C.3 1 UNL1 -0.1204 3 C 3.3832 0.1190 -0.4968 C.3 1 UNL1 -0.1207 4 C 0.3928 -0.0044 -0.5483 C.3 1 UNL1 0.0006 5 C 4.7651 -0.1845 -1.1305 C.3 1 UNL1 0.0669 6 C -0.9203 0.0979 0.2786 C.3 1 UNL1 -0.1333 7 C 1.1231 1.3248 -0.8138 C.3 1 UNL1 0.1375 8 C 5.6083 -1.0394 -0.1430 C.3 1 UNL1 -0.1159 9 C 3.4242 -2.1026 0.7503 C.3 1 UNL1 0.1570 10 C -2.1996 0.4714 -0.4942 C.3 1 UNL1 -0.0957 11 C 6.7561 1.0532 0.7306 C.3 1 UNL1 0.1682 12 C -5.8911 0.3211 0.7321 C.3 1 UNL1 0.1502 13 C -3.3988 0.5199 0.4780 C.3 1 UNL1 -0.2760 14 C -4.7313 0.4007 -0.2701 C.3 1 UNL1 -0.3346 15 C -7.3437 -1.3150 -0.5300 C.3 1 UNL1 -0.0014 16 C -8.3953 0.3639 1.0245 C.3 1 UNL1 0.0179 17 C 0.1474 -0.7137 -1.8843 C.3 1 UNL1 -0.4577 18 C 4.6240 -0.9499 -2.4598 C.3 1 UNL1 -0.4674 19 C -2.0554 1.8359 -1.1796 C.3 1 UNL1 -0.4549 20 H 1.6695 1.6531 1.0657 H 1 UNL1 0.3147 21 H 3.9566 -0.8194 2.1776 H 1 UNL1 0.3178 22 H 7.2491 2.6145 1.8691 H 1 UNL1 0.3165 23 H -5.9910 2.2948 0.9451 H 1 UNL1 0.3170 24 H -8.7613 -2.2112 -1.6038 H 1 UNL1 0.3199 25 H -9.6319 -0.2130 -0.3989 H 1 UNL1 0.3401 26 C 2.5430 1.0754 -1.3622 C.3 1 UNL1 -0.3485 27 C 0.3568 -1.9711 0.8762 C.3 1 UNL1 -0.2779 28 C 4.8687 -2.3201 0.2797 C.3 1 UNL1 -0.3517 29 C -1.0376 -1.3077 0.9441 C.3 1 UNL1 -0.2834 30 C 5.5440 1.1161 -1.4490 C.3 1 UNL1 -0.2906 31 C 6.0389 -0.2495 1.1017 C.3 1 UNL1 -0.3088 32 C 5.8995 1.9193 -0.1990 C.3 1 UNL1 -0.3383 33 O 1.1910 2.1180 0.3500 O.3 1 UNL1 -0.5592 34 O 3.3792 -1.6076 2.0681 O.3 1 UNL1 -0.5674 35 O 6.9299 1.7023 1.9818 O.3 1 UNL1 -0.5749 36 O -5.9432 1.4969 1.5078 O.3 1 UNL1 -0.5501 37 O -8.4849 -1.3017 -1.3830 O.3 1 UNL1 -0.5650 38 O -9.6369 0.4142 0.3565 O.3 1 UNL1 -0.5715 39 C -7.2480 0.1102 0.0303 C.3 1 UNL1 -0.2645 40 H 2.4586 -1.7540 -1.1523 H 1 UNL1 0.1482 41 H 1.4919 -0.2112 1.3380 H 1 UNL1 0.1451 42 H 3.5691 0.6337 0.4799 H 1 UNL1 0.1390 43 H -0.7644 0.8670 1.0732 H 1 UNL1 0.1536 44 H 6.5399 -1.3476 -0.6831 H 1 UNL1 0.1352 45 H 0.5496 1.9865 -1.5017 H 1 UNL1 0.1412 46 H 2.9041 -3.0849 0.8721 H 1 UNL1 0.1367 47 H 3.0559 2.0562 -1.4292 H 1 UNL1 0.1558 48 H 2.4699 0.6951 -2.3962 H 1 UNL1 0.1471 49 H 0.3689 -2.8113 0.1669 H 1 UNL1 0.1303 50 H 0.6675 -2.3788 1.8520 H 1 UNL1 0.1489 51 H 4.8652 -3.0359 -0.5645 H 1 UNL1 0.1461 52 H 5.4325 -2.8229 1.0918 H 1 UNL1 0.1583 53 H -1.3730 -1.2104 1.9880 H 1 UNL1 0.1355 54 H -1.7849 -1.9280 0.4276 H 1 UNL1 0.1317 55 H 6.4706 0.8580 -1.9983 H 1 UNL1 0.1387 56 H 4.9606 1.7441 -2.1479 H 1 UNL1 0.1435 57 H -2.3951 -0.3060 -1.2688 H 1 UNL1 0.1302 58 H -0.3868 -1.6591 -1.7342 H 1 UNL1 0.1508 59 H -0.4567 -0.0991 -2.5599 H 1 UNL1 0.1442 60 H 1.0809 -0.9504 -2.4053 H 1 UNL1 0.1447 61 H 5.1714 0.0026 1.7486 H 1 UNL1 0.1477 62 H 6.7021 -0.8665 1.7393 H 1 UNL1 0.1554 63 H 4.0760 -0.3624 -3.2036 H 1 UNL1 0.1457 64 H 5.6026 -1.1889 -2.8895 H 1 UNL1 0.1433 65 H 4.0884 -1.8960 -2.3330 H 1 UNL1 0.1482 66 H 7.7643 0.8637 0.3041 H 1 UNL1 0.1129 67 H 4.9851 2.2532 0.3297 H 1 UNL1 0.1614 68 H 6.4365 2.8441 -0.4760 H 1 UNL1 0.1388 69 H -3.3241 -0.2890 1.2279 H 1 UNL1 0.1403 70 H -3.3752 1.4586 1.0660 H 1 UNL1 0.1556 71 H -1.6346 2.5822 -0.4923 H 1 UNL1 0.1595 72 H -1.3962 1.7834 -2.0516 H 1 UNL1 0.1378 73 H -3.0207 2.2159 -1.5285 H 1 UNL1 0.1402 74 H -4.7215 -0.4916 -0.9219 H 1 UNL1 0.1433 75 H -4.8693 1.2627 -0.9493 H 1 UNL1 0.1471 76 H -5.7143 -0.4564 1.5115 H 1 UNL1 0.1433 77 H -7.3605 0.8330 -0.8159 H 1 UNL1 0.1739 78 H -7.4842 -2.0683 0.2641 H 1 UNL1 0.1167 79 H -6.4696 -1.5831 -1.1514 H 1 UNL1 0.1204 80 H -8.3162 1.3542 1.5129 H 1 UNL1 0.1496 81 H -8.4565 -0.4192 1.8002 H 1 UNL1 0.1138 @BOND 1 63 18 1 2 64 18 1 3 59 17 1 4 18 65 1 5 18 5 1 6 60 17 1 7 48 26 1 8 56 30 1 9 72 19 1 10 55 30 1 11 17 58 1 12 17 4 1 13 24 37 1 14 73 19 1 15 45 7 1 16 30 5 1 17 30 32 1 18 47 26 1 19 37 15 1 20 26 7 1 21 26 3 1 22 57 10 1 23 19 10 1 24 19 71 1 25 40 1 1 26 79 15 1 27 5 3 1 28 5 8 1 29 75 14 1 30 74 14 1 31 77 39 1 32 7 4 1 33 7 33 1 34 44 8 1 35 51 28 1 36 4 6 1 37 4 2 1 38 15 39 1 39 15 78 1 40 3 1 1 41 3 42 1 42 10 6 1 43 10 13 1 44 68 32 1 45 25 38 1 46 14 13 1 47 14 12 1 48 1 2 1 49 1 9 1 50 32 67 1 51 32 11 1 52 8 28 1 53 8 31 1 54 39 12 1 55 39 16 1 56 49 27 1 57 6 29 1 58 6 43 1 59 28 9 1 60 28 52 1 61 66 11 1 62 33 20 1 63 38 16 1 64 2 27 1 65 2 41 1 66 54 29 1 67 13 70 1 68 13 69 1 69 11 31 1 70 11 35 1 71 12 36 1 72 12 76 1 73 9 46 1 74 9 34 1 75 27 29 1 76 27 50 1 77 29 53 1 78 23 36 1 79 16 80 1 80 16 81 1 81 31 62 1 82 31 61 1 83 22 35 1 84 34 21 1