@MOLECULE (3alpha,5beta,20r)-pregnane-3,20-diol 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3963 1.9449 -0.1811 O.3 1 UNL1111111111 -0.5632 2 O 4.5858 1.0140 2.3757 O.3 1 UNL1111111111 -0.5765 3 C 0.1572 -1.0975 -0.3887 C.3 1 UNL1111111111 -0.1198 4 C -1.1366 -0.9542 0.4125 C.3 1 UNL1111111111 -0.1472 5 C 0.9032 0.2617 -0.3065 C.3 1 UNL1111111111 -0.1310 6 C -2.0660 0.1315 -0.2067 C.3 1 UNL1111111111 0.0895 7 C 2.2513 0.1966 -1.0686 C.3 1 UNL1111111111 0.0695 8 C 3.1249 -0.9540 -0.4908 C.3 1 UNL1111111111 -0.1092 9 C -3.3205 -0.0350 0.6986 C.3 1 UNL1111111111 -0.2004 10 C 0.0120 1.4208 -0.7978 C.3 1 UNL1111111111 -0.2770 11 C -1.3460 1.4781 -0.0758 C.3 1 UNL1111111111 -0.2990 12 C 1.0260 -2.2225 0.1925 C.3 1 UNL1111111111 -0.2822 13 C -2.0560 -2.1762 0.5505 C.3 1 UNL1111111111 -0.2784 14 C 2.3739 -2.2966 -0.5301 C.3 1 UNL1111111111 -0.2805 15 C -3.4431 -1.5714 0.8832 C.3 1 UNL1111111111 -0.2697 16 C 3.0418 1.5237 -0.9396 C.3 1 UNL1111111111 -0.2962 17 C -2.4228 -0.1321 -1.6741 C.3 1 UNL1111111111 -0.4609 18 C 3.5914 -0.6637 0.9459 C.3 1 UNL1111111111 -0.3523 19 C 2.0370 -0.0449 -2.5753 C.3 1 UNL1111111111 -0.4681 20 C -4.6073 0.5837 0.1381 C.3 1 UNL1111111111 0.1707 21 C 3.4740 1.8238 0.4939 C.3 1 UNL1111111111 -0.2998 22 C 4.3375 0.6727 1.0180 C.3 1 UNL1111111111 0.1673 23 C -5.7642 0.4759 1.1356 C.3 1 UNL1111111111 -0.5060 24 H -0.0761 -1.3348 -1.4505 H 1 UNL1111111111 0.1404 25 H -0.8573 -0.6252 1.4463 H 1 UNL1111111111 0.1372 26 H 1.1350 0.4528 0.7713 H 1 UNL1111111111 0.1429 27 H 4.0337 -1.0449 -1.1351 H 1 UNL1111111111 0.1285 28 H -3.1048 0.4344 1.6850 H 1 UNL1111111111 0.1362 29 H -0.1542 1.3358 -1.8872 H 1 UNL1111111111 0.1405 30 H 0.5383 2.3817 -0.6436 H 1 UNL1111111111 0.1361 31 H -1.1975 1.7388 0.9867 H 1 UNL1111111111 0.1328 32 H -1.9678 2.2851 -0.5089 H 1 UNL1111111111 0.1515 33 H 0.4965 -3.1890 0.1018 H 1 UNL1111111111 0.1341 34 H 1.1800 -2.0651 1.2760 H 1 UNL1111111111 0.1381 35 H -1.7117 -2.8624 1.3368 H 1 UNL1111111111 0.1319 36 H -2.0892 -2.7597 -0.3821 H 1 UNL1111111111 0.1372 37 H 2.9991 -3.0892 -0.0789 H 1 UNL1111111111 0.1321 38 H 2.2179 -2.6032 -1.5817 H 1 UNL1111111111 0.1373 39 H -4.2152 -1.9919 0.2210 H 1 UNL1111111111 0.1338 40 H -3.7460 -1.8158 1.9118 H 1 UNL1111111111 0.1316 41 H 2.4370 2.3621 -1.3323 H 1 UNL1111111111 0.1423 42 H 3.9348 1.4771 -1.5927 H 1 UNL1111111111 0.1372 43 H -3.0394 0.6853 -2.0719 H 1 UNL1111111111 0.1582 44 H -1.5311 -0.1996 -2.3058 H 1 UNL1111111111 0.1460 45 H -2.9783 -1.0665 -1.7955 H 1 UNL1111111111 0.1415 46 H 2.7259 -0.6350 1.6369 H 1 UNL1111111111 0.1619 47 H 4.2347 -1.4853 1.3052 H 1 UNL1111111111 0.1344 48 H 1.5334 0.8045 -3.0484 H 1 UNL1111111111 0.1459 49 H 2.9882 -0.1942 -3.0959 H 1 UNL1111111111 0.1411 50 H 1.4211 -0.9310 -2.7598 H 1 UNL1111111111 0.1486 51 H -4.8872 0.1580 -0.8523 H 1 UNL1111111111 0.1422 52 H 4.0390 2.7732 0.5470 H 1 UNL1111111111 0.1480 53 H 2.5990 1.9680 1.1571 H 1 UNL1111111111 0.1589 54 H 5.3186 0.6247 0.4980 H 1 UNL1111111111 0.1090 55 H -6.6371 1.0300 0.7672 H 1 UNL1111111111 0.1606 56 H -6.0674 -0.5647 1.2854 H 1 UNL1111111111 0.1524 57 H -5.5025 0.8915 2.1133 H 1 UNL1111111111 0.1479 58 H -4.1129 2.4515 0.6022 H 1 UNL1111111111 0.3109 59 H 5.0371 0.2906 2.8425 H 1 UNL1111111111 0.3113 @BOND 1 1 20 1 2 1 58 1 3 2 22 1 4 2 59 1 5 3 4 1 6 3 5 1 7 3 12 1 8 3 24 1 9 4 6 1 10 4 13 1 11 4 25 1 12 5 7 1 13 5 10 1 14 5 26 1 15 6 9 1 16 6 11 1 17 6 17 1 18 7 8 1 19 7 16 1 20 7 19 1 21 8 14 1 22 8 18 1 23 8 27 1 24 9 15 1 25 9 20 1 26 9 28 1 27 10 11 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 14 1 33 12 33 1 34 12 34 1 35 13 15 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 21 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 17 45 1 48 18 22 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 23 1 55 20 51 1 56 21 22 1 57 21 52 1 58 21 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1