@MOLECULE (3beta,5alpha,12beta,14beta)-18,20-epoxypregnane-3,12,14-triol 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1030 -0.1286 1.4623 O.3 1 UNL1111111111 -0.0886 2 O -2.1073 1.8250 0.7200 O.3 1 UNL1111111111 -0.5014 3 O -2.0460 -2.8028 -0.3487 O.3 1 UNL1111111111 -0.4638 4 O 6.4729 -0.1997 -0.1380 O.3 1 UNL1111111111 -0.4372 5 C -2.2155 -0.4028 0.0118 C.3 1 UNL1111111111 -0.1046 6 C -1.4280 0.9283 -0.1468 C.3 1 UNL1111111111 0.2258 7 C 0.0303 0.8670 0.3371 C.3 1 UNL1111111111 -0.5661 8 C 0.7805 -0.3341 -0.2712 C.3 1 UNL1111111111 0.2399 9 C -3.4827 -0.1697 -0.8543 C.3 1 UNL1111111111 -0.1430 10 C 2.2598 -0.3807 0.2247 C.3 1 UNL1111111111 0.6146 11 C -1.3888 -1.5734 -0.5389 C.3 1 UNL1111111111 0.1853 12 C -1.6743 1.3481 -1.6094 C.3 1 UNL1111111111 -0.5598 13 C 0.0143 -1.6206 0.0729 C.3 1 UNL1111111111 -1.1412 14 C -3.1117 0.8804 -1.9193 C.3 1 UNL1111111111 -0.4761 15 C 2.9187 0.9822 -0.1349 C.3 1 UNL1111111111 0.0022 16 C 0.7443 2.1904 0.0315 C.3 1 UNL1111111111 -0.2551 17 C -2.7581 -0.5845 1.4333 C.3 1 UNL1111111111 -0.5779 18 C -4.5255 0.3134 0.1702 C.3 1 UNL1111111111 0.0964 19 C 2.1853 2.1446 0.5460 C.3 1 UNL1111111111 -0.6579 20 C 3.0163 -1.4926 -0.5454 C.3 1 UNL1111111111 -0.7826 21 C 4.4127 1.0023 0.2115 C.3 1 UNL1111111111 -0.5587 22 C 2.3170 -0.6695 1.7294 C.3 1 UNL1111111111 -1.1649 23 C 4.5196 -1.4905 -0.2517 C.3 1 UNL1111111111 -0.1075 24 C 5.1214 -0.1135 -0.5592 C.3 1 UNL1111111111 -0.1725 25 C -5.9082 -0.2928 -0.0417 C.3 1 UNL1111111111 -0.9395 26 H -0.0115 0.7374 1.4499 H 1 UNL1111111111 0.3183 27 H 0.7949 -0.2097 -1.3820 H 1 UNL1111111111 0.0851 28 H -3.8108 -1.1200 -1.3262 H 1 UNL1111111111 0.2043 29 H -1.3343 -1.5244 -1.6566 H 1 UNL1111111111 0.2283 30 H -0.9455 0.8695 -2.2853 H 1 UNL1111111111 0.2581 31 H -1.5579 2.4298 -1.7508 H 1 UNL1111111111 0.2065 32 H 0.5484 -2.5132 -0.3096 H 1 UNL1111111111 0.3362 33 H -0.0520 -1.7577 1.1672 H 1 UNL1111111111 0.3893 34 H -3.8128 1.7322 -1.8926 H 1 UNL1111111111 0.2204 35 H -3.1831 0.4589 -2.9342 H 1 UNL1111111111 0.1931 36 H 2.8309 1.1206 -1.2424 H 1 UNL1111111111 0.1444 37 H 0.2026 3.0273 0.5083 H 1 UNL1111111111 0.1697 38 H 0.7407 2.3913 -1.0553 H 1 UNL1111111111 0.1502 39 H -2.8029 -1.6331 1.7620 H 1 UNL1111111111 0.2631 40 H -2.2237 0.0218 2.1866 H 1 UNL1111111111 0.3115 41 H -4.5559 1.4238 0.2362 H 1 UNL1111111111 0.1724 42 H 2.6932 3.1033 0.3377 H 1 UNL1111111111 0.2132 43 H 2.2047 2.0317 1.6457 H 1 UNL1111111111 0.2597 44 H 2.8502 -1.3747 -1.6337 H 1 UNL1111111111 0.2230 45 H 2.5958 -2.4815 -0.2827 H 1 UNL1111111111 0.2489 46 H 4.8529 1.9846 -0.0389 H 1 UNL1111111111 0.2106 47 H 4.5714 0.8716 1.2985 H 1 UNL1111111111 0.2233 48 H 1.9911 -1.6906 1.9548 H 1 UNL1111111111 0.3093 49 H 3.3370 -0.5732 2.1205 H 1 UNL1111111111 0.3497 50 H 1.6841 0.0172 2.3028 H 1 UNL1111111111 0.3014 51 H -1.8601 2.7467 0.5423 H 1 UNL1111111111 0.3600 52 H 4.7181 -1.7542 0.8053 H 1 UNL1111111111 0.1852 53 H 5.0347 -2.2680 -0.8476 H 1 UNL1111111111 0.1607 54 H 5.1233 0.0866 -1.6557 H 1 UNL1111111111 0.1563 55 H -2.2113 -2.9845 0.5935 H 1 UNL1111111111 0.3543 56 H -5.8732 -1.3833 0.0436 H 1 UNL1111111111 0.2786 57 H -6.6069 0.0601 0.7323 H 1 UNL1111111111 0.2837 58 H -6.3181 -0.0330 -1.0205 H 1 UNL1111111111 0.2521 59 H 6.9191 0.6626 -0.2143 H 1 UNL1111111111 0.3134 @BOND 1 1 17 1 2 1 18 1 3 2 6 1 4 2 51 1 5 3 11 1 6 3 55 1 7 4 24 1 8 4 59 1 9 5 6 1 10 5 9 1 11 5 11 1 12 5 17 1 13 6 7 1 14 6 12 1 15 7 8 1 16 7 16 1 17 7 26 1 18 8 10 1 19 8 13 1 20 8 27 1 21 9 14 1 22 9 18 1 23 9 28 1 24 10 15 1 25 10 20 1 26 10 22 1 27 11 13 1 28 11 29 1 29 12 14 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 15 19 1 37 15 21 1 38 15 36 1 39 16 19 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 25 1 45 18 41 1 46 19 42 1 47 19 43 1 48 20 23 1 49 20 44 1 50 20 45 1 51 21 24 1 52 21 46 1 53 21 47 1 54 22 48 1 55 22 49 1 56 22 50 1 57 23 24 1 58 23 52 1 59 23 53 1 60 24 54 1 61 25 56 1 62 25 57 1 63 25 58 1