@MOLECULE spirostan-3,6-diol 75 80 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2175 -0.7331 -0.1629 O.3 1 UNL1111111111 -0.4635 2 O 4.9565 0.5067 -1.0172 O.3 1 UNL1111111111 -0.4416 3 O -4.0898 -3.2388 -0.2494 O.3 1 UNL1111111111 -0.5721 4 O -7.0770 0.1547 -0.7019 O.3 1 UNL1111111111 -0.5627 5 C 0.5260 0.9941 0.1162 C.3 1 UNL1111111111 0.0766 6 C -0.1920 -0.2440 -0.5079 C.3 1 UNL1111111111 -0.1385 7 C -1.4488 -0.6147 0.2787 C.3 1 UNL1111111111 -0.1119 8 C 1.7895 1.0681 -0.7863 C.3 1 UNL1111111111 -0.1982 9 C -2.4234 0.5918 0.1878 C.3 1 UNL1111111111 -0.1322 10 C -3.7540 0.2890 0.9247 C.3 1 UNL1111111111 0.0591 11 C 2.1441 -0.4320 -1.0445 C.3 1 UNL1111111111 0.1225 12 C 0.9306 -1.2853 -0.6322 C.3 1 UNL1111111111 -0.3194 13 C -0.4247 2.1886 -0.0134 C.3 1 UNL1111111111 -0.2953 14 C -1.7538 1.8831 0.7010 C.3 1 UNL1111111111 -0.2778 15 C 3.0665 1.6650 -0.1726 C.3 1 UNL1111111111 -0.1536 16 C -4.4060 -0.9863 0.3250 C.3 1 UNL1111111111 -0.1444 17 C -2.0910 -1.8768 -0.3104 C.3 1 UNL1111111111 -0.3532 18 C 4.0043 0.4338 0.0162 C.3 1 UNL1111111111 0.4427 19 C -3.4175 -2.1683 0.3976 C.3 1 UNL1111111111 0.1511 20 C 0.9040 0.7764 1.5859 C.3 1 UNL1111111111 -0.4624 21 C -4.7636 1.4531 0.7802 C.3 1 UNL1111111111 -0.2868 22 C -4.8823 -0.7881 -1.1209 C.3 1 UNL1111111111 -0.3370 23 C -3.5272 0.0810 2.4340 C.3 1 UNL1111111111 -0.4719 24 C -5.2109 1.6877 -0.6621 C.3 1 UNL1111111111 -0.3313 25 C 3.6922 2.7298 -1.0675 C.3 1 UNL1111111111 -0.4367 26 C 4.6729 0.3074 1.3875 C.3 1 UNL1111111111 -0.3392 27 C -5.8138 0.4164 -1.2752 C.3 1 UNL1111111111 0.1660 28 C 5.6464 -0.8750 1.3853 C.3 1 UNL1111111111 -0.2648 29 C 5.8293 -0.6067 -1.0870 C.3 1 UNL1111111111 -0.0337 30 C 6.6345 -0.7332 0.2164 C.3 1 UNL1111111111 -0.1279 31 C 7.5698 -1.9389 0.1386 C.3 1 UNL1111111111 -0.4535 32 H -0.5147 0.0283 -1.5460 H 1 UNL1111111111 0.1373 33 H -1.1878 -0.8065 1.3444 H 1 UNL1111111111 0.1421 34 H 1.5354 1.5817 -1.7337 H 1 UNL1111111111 0.1478 35 H -2.6671 0.7471 -0.8925 H 1 UNL1111111111 0.1426 36 H 2.4942 -0.6250 -2.0727 H 1 UNL1111111111 0.1240 37 H 1.1258 -1.8003 0.3250 H 1 UNL1111111111 0.1637 38 H 0.7040 -2.0676 -1.3684 H 1 UNL1111111111 0.1412 39 H -0.6134 2.4204 -1.0771 H 1 UNL1111111111 0.1366 40 H 0.0347 3.0966 0.4161 H 1 UNL1111111111 0.1382 41 H -1.5803 1.8129 1.7902 H 1 UNL1111111111 0.1407 42 H -2.4413 2.7381 0.5576 H 1 UNL1111111111 0.1342 43 H 2.8567 2.1177 0.8216 H 1 UNL1111111111 0.1506 44 H -5.2963 -1.2551 0.9457 H 1 UNL1111111111 0.1414 45 H -2.2615 -1.7590 -1.3973 H 1 UNL1111111111 0.1572 46 H -1.4024 -2.7349 -0.2077 H 1 UNL1111111111 0.1429 47 H -3.2498 -2.4780 1.4536 H 1 UNL1111111111 0.1130 48 H 1.6709 -0.0043 1.6843 H 1 UNL1111111111 0.1618 49 H 1.2924 1.6936 2.0402 H 1 UNL1111111111 0.1396 50 H 0.0452 0.4612 2.1877 H 1 UNL1111111111 0.1479 51 H -4.3299 2.3827 1.1936 H 1 UNL1111111111 0.1383 52 H -5.6509 1.2448 1.4099 H 1 UNL1111111111 0.1380 53 H -4.0217 -0.6826 -1.8056 H 1 UNL1111111111 0.1482 54 H -5.4119 -1.7079 -1.4532 H 1 UNL1111111111 0.1754 55 H -2.7559 -0.6690 2.6340 H 1 UNL1111111111 0.1478 56 H -3.2080 1.0092 2.9202 H 1 UNL1111111111 0.1476 57 H -4.4430 -0.2506 2.9349 H 1 UNL1111111111 0.1462 58 H -5.9664 2.4976 -0.6919 H 1 UNL1111111111 0.1509 59 H -4.3645 2.0362 -1.2807 H 1 UNL1111111111 0.1439 60 H 3.8810 2.3476 -2.0803 H 1 UNL1111111111 0.1607 61 H 3.0471 3.6099 -1.1521 H 1 UNL1111111111 0.1403 62 H 4.6639 3.0544 -0.6740 H 1 UNL1111111111 0.1523 63 H 3.9049 0.1719 2.1710 H 1 UNL1111111111 0.1531 64 H 5.2069 1.2483 1.6179 H 1 UNL1111111111 0.1535 65 H -6.0871 0.5789 -2.3448 H 1 UNL1111111111 0.1333 66 H 6.1884 -0.9305 2.3455 H 1 UNL1111111111 0.1350 67 H 5.0806 -1.8235 1.2926 H 1 UNL1111111111 0.1522 68 H -3.5143 -4.0200 -0.3202 H 1 UNL1111111111 0.3133 69 H 6.4639 -0.3540 -1.9539 H 1 UNL1111111111 0.1318 70 H 5.2438 -1.5171 -1.3035 H 1 UNL1111111111 0.1329 71 H 7.2342 0.1969 0.3589 H 1 UNL1111111111 0.1420 72 H -6.9890 -0.1312 0.2267 H 1 UNL1111111111 0.3141 73 H 7.0137 -2.8739 0.0033 H 1 UNL1111111111 0.1477 74 H 8.2718 -1.8474 -0.6976 H 1 UNL1111111111 0.1442 75 H 8.1625 -2.0407 1.0547 H 1 UNL1111111111 0.1455 @BOND 1 1 11 1 2 1 18 1 3 2 18 1 4 2 29 1 5 3 19 1 6 3 68 1 7 4 27 1 8 4 72 1 9 5 6 1 10 5 8 1 11 5 13 1 12 5 20 1 13 6 7 1 14 6 12 1 15 6 32 1 16 7 9 1 17 7 17 1 18 7 33 1 19 8 11 1 20 8 15 1 21 8 34 1 22 9 10 1 23 9 14 1 24 9 35 1 25 10 16 1 26 10 21 1 27 10 23 1 28 11 12 1 29 11 36 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 41 1 36 14 42 1 37 15 18 1 38 15 25 1 39 15 43 1 40 16 19 1 41 16 22 1 42 16 44 1 43 17 19 1 44 17 45 1 45 17 46 1 46 18 26 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 51 21 24 1 52 21 51 1 53 21 52 1 54 22 27 1 55 22 53 1 56 22 54 1 57 23 55 1 58 23 56 1 59 23 57 1 60 24 27 1 61 24 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 25 62 1 66 26 28 1 67 26 63 1 68 26 64 1 69 27 65 1 70 28 30 1 71 28 66 1 72 28 67 1 73 29 30 1 74 29 69 1 75 29 70 1 76 30 31 1 77 30 71 1 78 31 73 1 79 31 74 1 80 31 75 1