@MOLECULE 21-norcholest-5-ene-3,23,25-triol, 23-methyl-, (3beta)- 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.4566 1.0215 -0.2044 O.3 1 UNL1111111111 -0.5675 2 O 4.8069 1.2468 -1.3128 O.3 1 UNL1111111111 -0.5857 3 O 7.8806 -0.0866 0.3596 O.3 1 UNL1111111111 -0.5891 4 C 0.0835 -0.3247 -0.0531 C.3 1 UNL1111111111 0.0675 5 C -0.9504 -1.4762 -0.2061 C.3 1 UNL1111111111 -0.1452 6 C -2.3133 -1.0927 0.3674 C.3 1 UNL1111111111 -0.1175 7 C -2.8339 0.1464 -0.4021 C.3 1 UNL1111111111 -0.1325 8 C 1.3633 -1.0350 -0.5824 C.3 1 UNL1111111111 -0.1293 9 C -0.4086 0.8415 -0.9171 C.3 1 UNL1111111111 -0.2960 10 C -4.1981 0.6201 0.1924 C.3 1 UNL1111111111 0.0635 11 C -0.2241 -2.6929 0.3884 C.3 1 UNL1111111111 -0.2819 12 C -1.8004 1.2908 -0.4385 C.3 1 UNL1111111111 -0.2780 13 C 1.2611 -2.4682 0.0107 C.3 1 UNL1111111111 -0.2774 14 C -3.2999 -2.2584 0.1845 C.3 1 UNL1111111111 -0.2850 15 C 0.2787 0.1325 1.3972 C.3 1 UNL1111111111 -0.4558 16 C -5.1252 -0.5613 0.3730 C.2 1 UNL1111111111 -0.0172 17 C 2.6690 -0.3277 -0.2225 C.3 1 UNL1111111111 -0.2755 18 C -4.8114 1.6319 -0.8108 C.3 1 UNL1111111111 -0.2825 19 C -4.7133 -1.8343 0.3820 C.2 1 UNL1111111111 -0.1968 20 C -4.0167 1.2831 1.5691 C.3 1 UNL1111111111 -0.4528 21 C -6.5724 -0.2486 0.6117 C.3 1 UNL1111111111 -0.3493 22 C -6.2607 1.9965 -0.4883 C.3 1 UNL1111111111 -0.3331 23 C -7.1022 0.7168 -0.4580 C.3 1 UNL1111111111 0.1785 24 C 3.8531 -0.9427 -0.9750 C.3 1 UNL1111111111 -0.3459 25 C 5.1255 -0.0663 -0.8718 C.3 1 UNL1111111111 0.3496 26 C 5.5569 0.1088 0.5937 C.3 1 UNL1111111111 -0.3430 27 C 6.2205 -0.6502 -1.7656 C.3 1 UNL1111111111 -0.5077 28 C 6.8974 0.8276 0.8270 C.3 1 UNL1111111111 0.3688 29 C 7.0261 2.1545 0.0826 C.3 1 UNL1111111111 -0.5058 30 C 7.1233 1.0298 2.3370 C.3 1 UNL1111111111 -0.5163 31 H -1.0904 -1.6704 -1.3012 H 1 UNL1111111111 0.1367 32 H -2.2273 -0.8550 1.4504 H 1 UNL1111111111 0.1423 33 H -3.0217 -0.1757 -1.4565 H 1 UNL1111111111 0.1392 34 H 1.2902 -1.1007 -1.6927 H 1 UNL1111111111 0.1296 35 H -0.4502 0.5446 -1.9804 H 1 UNL1111111111 0.1362 36 H 0.2991 1.6884 -0.8668 H 1 UNL1111111111 0.1393 37 H -0.6101 -3.6389 -0.0157 H 1 UNL1111111111 0.1309 38 H -0.3548 -2.7422 1.4804 H 1 UNL1111111111 0.1370 39 H -1.7034 1.7468 0.5646 H 1 UNL1111111111 0.1429 40 H -2.1660 2.0960 -1.1030 H 1 UNL1111111111 0.1327 41 H 1.9080 -2.5767 0.8941 H 1 UNL1111111111 0.1363 42 H 1.6040 -3.2146 -0.7196 H 1 UNL1111111111 0.1296 43 H -3.0385 -3.0746 0.8879 H 1 UNL1111111111 0.1452 44 H -3.1908 -2.6963 -0.8314 H 1 UNL1111111111 0.1500 45 H -0.6684 0.4260 1.8624 H 1 UNL1111111111 0.1461 46 H 0.7065 -0.6653 2.0137 H 1 UNL1111111111 0.1465 47 H 0.9492 0.9967 1.4511 H 1 UNL1111111111 0.1441 48 H 2.5896 0.7515 -0.4690 H 1 UNL1111111111 0.1547 49 H 2.8461 -0.3715 0.8680 H 1 UNL1111111111 0.1405 50 H -4.7597 1.2076 -1.8328 H 1 UNL1111111111 0.1424 51 H -4.1958 2.5505 -0.8309 H 1 UNL1111111111 0.1409 52 H -5.4122 -2.6567 0.5275 H 1 UNL1111111111 0.1448 53 H -3.4421 2.2118 1.5001 H 1 UNL1111111111 0.1448 54 H -4.9814 1.5337 2.0224 H 1 UNL1111111111 0.1449 55 H -3.4949 0.6134 2.2622 H 1 UNL1111111111 0.1490 56 H -7.1963 -1.1653 0.6141 H 1 UNL1111111111 0.1577 57 H -6.6998 0.1890 1.6224 H 1 UNL1111111111 0.1517 58 H -6.3260 2.5307 0.4759 H 1 UNL1111111111 0.1423 59 H -6.6635 2.6945 -1.2462 H 1 UNL1111111111 0.1502 60 H -7.1589 0.2307 -1.4585 H 1 UNL1111111111 0.1440 61 H 4.0683 -1.9553 -0.5895 H 1 UNL1111111111 0.1480 62 H 3.5905 -1.0788 -2.0405 H 1 UNL1111111111 0.1413 63 H 5.6120 -0.8939 1.0640 H 1 UNL1111111111 0.1604 64 H 4.7660 0.6759 1.1263 H 1 UNL1111111111 0.1618 65 H -8.5718 1.4737 0.6494 H 1 UNL1111111111 0.3114 66 H 6.6668 -1.5421 -1.3075 H 1 UNL1111111111 0.1693 67 H 7.0452 0.0657 -1.8881 H 1 UNL1111111111 0.1711 68 H 5.8551 -0.9149 -2.7594 H 1 UNL1111111111 0.1380 69 H 4.4780 1.2374 -2.2283 H 1 UNL1111111111 0.3132 70 H 7.0729 1.9908 -1.0033 H 1 UNL1111111111 0.1718 71 H 6.1431 2.7845 0.2504 H 1 UNL1111111111 0.1687 72 H 7.9135 2.7163 0.3805 H 1 UNL1111111111 0.1383 73 H 7.1068 0.0691 2.8639 H 1 UNL1111111111 0.1578 74 H 6.3522 1.6717 2.7723 H 1 UNL1111111111 0.1542 75 H 8.0932 1.4938 2.5371 H 1 UNL1111111111 0.1472 76 H 8.7749 0.2843 0.4458 H 1 UNL1111111111 0.3134 @BOND 1 1 23 1 2 1 65 1 3 2 25 1 4 2 69 1 5 3 28 1 6 3 76 1 7 4 5 1 8 4 8 1 9 4 9 1 10 4 15 1 11 5 6 1 12 5 11 1 13 5 31 1 14 6 7 1 15 6 14 1 16 6 32 1 17 7 10 1 18 7 12 1 19 7 33 1 20 8 13 1 21 8 17 1 22 8 34 1 23 9 12 1 24 9 35 1 25 9 36 1 26 10 16 1 27 10 18 1 28 10 20 1 29 11 13 1 30 11 37 1 31 11 38 1 32 12 39 1 33 12 40 1 34 13 41 1 35 13 42 1 36 14 19 1 37 14 43 1 38 14 44 1 39 15 45 1 40 15 46 1 41 15 47 1 42 16 19 2 43 16 21 1 44 17 24 1 45 17 48 1 46 17 49 1 47 18 22 1 48 18 50 1 49 18 51 1 50 19 52 1 51 20 53 1 52 20 54 1 53 20 55 1 54 21 23 1 55 21 56 1 56 21 57 1 57 22 23 1 58 22 58 1 59 22 59 1 60 23 60 1 61 24 25 1 62 24 61 1 63 24 62 1 64 25 26 1 65 25 27 1 66 26 28 1 67 26 63 1 68 26 64 1 69 27 66 1 70 27 67 1 71 27 68 1 72 28 29 1 73 28 30 1 74 29 70 1 75 29 71 1 76 29 72 1 77 30 73 1 78 30 74 1 79 30 75 1