@MOLECULE (2alpha,3beta,5alpha,6beta,25s)-spirostan-2,3,6,27-tetrol 77 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.0598 0.0384 -0.9648 C.3 1 UNL1 -0.1459 2 C -0.5396 -1.1050 -0.0877 C.3 1 UNL1 0.0759 3 C -1.8913 -1.3409 -0.8179 C.3 1 UNL1 -0.1996 4 C 1.3698 0.5585 -0.3768 C.3 1 UNL1 -0.1047 5 C -2.3301 0.0943 -1.2502 C.3 1 UNL1 0.1251 6 C 2.3864 -0.6152 -0.3761 C.3 1 UNL1 -0.1385 7 C 3.7459 -0.1503 0.2287 C.3 1 UNL1 0.0879 8 C -3.0680 -1.8642 0.0216 C.3 1 UNL1 -0.1525 9 C -3.9932 -0.6215 0.1916 C.3 1 UNL1 0.4428 10 C 4.2545 1.0400 -0.6331 C.3 1 UNL1 -0.1530 11 C 3.2562 2.2087 -0.6904 C.3 1 UNL1 0.1531 12 C 6.1813 -0.8284 0.5183 C.3 1 UNL1 0.1043 13 C 6.6503 0.4150 -0.2662 C.3 1 UNL1 0.1348 14 C -6.5510 0.5990 0.6877 C.3 1 UNL1 -0.1701 15 C -7.4724 1.8199 0.5909 C.3 1 UNL1 -0.0120 16 C -0.7604 -0.6762 1.3674 C.3 1 UNL1 -0.4645 17 C 3.6026 0.2088 1.7101 C.3 1 UNL1 -0.4571 18 C -3.7892 -3.0220 -0.6618 C.3 1 UNL1 -0.4365 19 H 2.3752 3.3165 0.6989 H 1 UNL1 0.3093 20 H 6.9345 -2.6716 0.5822 H 1 UNL1 0.3199 21 H 8.4897 0.2054 0.4168 H 1 UNL1 0.3284 22 H -9.2025 2.1124 -0.3335 H 1 UNL1 0.3090 23 C -1.1078 1.0230 -1.1296 C.3 1 UNL1 -0.3231 24 C 0.4386 -2.2827 -0.1487 C.3 1 UNL1 -0.2953 25 C 1.8224 -1.8455 0.3644 C.3 1 UNL1 -0.2775 26 C 1.8950 1.7345 -1.2109 C.3 1 UNL1 -0.3585 27 C 4.7873 -1.2887 0.0842 C.3 1 UNL1 -0.3662 28 C 5.6227 1.5433 -0.1654 C.3 1 UNL1 -0.3103 29 C -4.4133 -0.2989 1.6294 C.3 1 UNL1 -0.3356 30 C -6.0099 0.2457 -0.7056 C.3 1 UNL1 -0.0205 31 C -5.3769 0.8911 1.6310 C.3 1 UNL1 -0.2668 32 O 3.1558 2.7380 0.6196 O.3 1 UNL1 -0.5569 33 O 7.1444 -1.8153 0.1712 O.3 1 UNL1 -0.5882 34 O 7.8288 0.9250 0.3317 O.3 1 UNL1 -0.5653 35 O -8.5627 1.3871 -0.2108 O.3 1 UNL1 -0.5510 36 O -3.2910 0.5130 -0.2906 O.3 1 UNL1 -0.4655 37 O -5.1137 -0.8483 -0.6263 O.3 1 UNL1 -0.4379 38 H 0.2891 -0.3842 -1.9769 H 1 UNL1 0.1365 39 H -1.7245 -1.9860 -1.7021 H 1 UNL1 0.1480 40 H 1.2121 0.9099 0.6700 H 1 UNL1 0.1511 41 H -2.8146 0.1227 -2.2408 H 1 UNL1 0.1246 42 H 2.5664 -0.9120 -1.4374 H 1 UNL1 0.1324 43 H 4.3639 0.6640 -1.6846 H 1 UNL1 0.1391 44 H -1.2135 1.6898 -0.2561 H 1 UNL1 0.1630 45 H -0.9933 1.6729 -2.0070 H 1 UNL1 0.1398 46 H -2.7223 -2.2043 1.0226 H 1 UNL1 0.1496 47 H 0.0631 -3.1275 0.4562 H 1 UNL1 0.1391 48 H 0.5226 -2.6644 -1.1820 H 1 UNL1 0.1361 49 H 2.5244 -2.6936 0.2604 H 1 UNL1 0.1311 50 H 1.7599 -1.6350 1.4487 H 1 UNL1 0.1452 51 H 1.9816 1.4438 -2.2743 H 1 UNL1 0.1497 52 H 1.1657 2.5652 -1.1874 H 1 UNL1 0.1434 53 H 3.6576 3.0313 -1.3292 H 1 UNL1 0.1124 54 H -1.5198 0.1148 1.4330 H 1 UNL1 0.1617 55 H -1.0865 -1.5163 1.9884 H 1 UNL1 0.1413 56 H 0.1557 -0.2806 1.8219 H 1 UNL1 0.1502 57 H 4.4809 -2.1627 0.6858 H 1 UNL1 0.1441 58 H 4.8252 -1.6420 -0.9637 H 1 UNL1 0.1542 59 H 5.9586 2.4092 -0.7664 H 1 UNL1 0.1537 60 H 5.5700 1.9320 0.8729 H 1 UNL1 0.1775 61 H -4.8963 -1.1907 2.0716 H 1 UNL1 0.1552 62 H -3.5226 -0.0751 2.2445 H 1 UNL1 0.1531 63 H 3.4392 -0.6751 2.3322 H 1 UNL1 0.1344 64 H 4.4910 0.7277 2.0906 H 1 UNL1 0.1572 65 H 2.7662 0.9008 1.8778 H 1 UNL1 0.1651 66 H -3.1497 -3.9072 -0.7293 H 1 UNL1 0.1393 67 H -4.6993 -3.2988 -0.1134 H 1 UNL1 0.1553 68 H -4.1114 -2.7552 -1.6780 H 1 UNL1 0.1612 69 H 6.2477 -0.6574 1.6144 H 1 UNL1 0.1327 70 H 6.8895 0.1500 -1.3196 H 1 UNL1 0.1289 71 H -6.8040 -0.1422 -1.3707 H 1 UNL1 0.1496 72 H -5.5014 1.0988 -1.1863 H 1 UNL1 0.1293 73 H -4.8369 1.8029 1.3041 H 1 UNL1 0.1520 74 H -5.7381 1.0909 2.6554 H 1 UNL1 0.1352 75 H -7.1372 -0.2710 1.0719 H 1 UNL1 0.1622 76 H -7.8545 2.1240 1.5808 H 1 UNL1 0.1129 77 H -6.9814 2.6778 0.0993 H 1 UNL1 0.1151 @BOND 1 51 26 1 2 41 5 1 3 45 23 1 4 38 1 1 5 39 3 1 6 43 10 1 7 68 18 1 8 42 6 1 9 71 30 1 10 53 11 1 11 70 13 1 12 5 23 1 13 5 3 1 14 5 36 1 15 26 52 1 16 26 11 1 17 26 4 1 18 72 30 1 19 48 24 1 20 23 1 1 21 23 44 1 22 1 4 1 23 1 2 1 24 58 27 1 25 3 2 1 26 3 8 1 27 59 28 1 28 66 18 1 29 30 37 1 30 30 14 1 31 11 10 1 32 11 32 1 33 18 67 1 34 18 8 1 35 10 28 1 36 10 7 1 37 37 9 1 38 4 6 1 39 4 40 1 40 6 7 1 41 6 25 1 42 22 35 1 43 36 9 1 44 13 28 1 45 13 34 1 46 13 12 1 47 35 15 1 48 28 60 1 49 24 2 1 50 24 25 1 51 24 47 1 52 2 16 1 53 8 9 1 54 8 46 1 55 27 7 1 56 27 12 1 57 27 57 1 58 77 15 1 59 33 12 1 60 33 20 1 61 9 29 1 62 7 17 1 63 49 25 1 64 34 21 1 65 25 50 1 66 12 69 1 67 15 14 1 68 15 76 1 69 32 19 1 70 14 75 1 71 14 31 1 72 73 31 1 73 16 54 1 74 16 56 1 75 16 55 1 76 29 31 1 77 29 61 1 78 29 62 1 79 31 74 1 80 17 65 1 81 17 64 1 82 17 63 1