@MOLECULE (18s)-2,3,18,21-tetrahydroxy-11,18-epoxypregnan-20-one 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6936 -0.5503 -1.6777 O.3 1 UNL1111 -0.4686 2 O 2.9600 -0.7855 -1.5655 O.3 1 UNL1111 -0.6165 3 O -4.3686 -2.7955 0.2116 O.3 1 UNL1111 -0.5650 4 O -4.9691 -0.8477 2.1543 O.3 1 UNL1111 -0.5829 5 O 5.2698 0.3217 0.0079 O.2 1 UNL1111 -0.4537 6 O 5.7237 -2.2142 0.7609 O.3 1 UNL1111 -0.5285 7 C 1.7978 0.1608 0.2989 C.3 1 UNL1111 -0.0080 8 C -1.0706 0.0692 -0.1431 C.3 1 UNL1111 -0.1889 9 C 0.9052 1.3700 0.7122 C.3 1 UNL1111 -0.1410 10 C -0.3664 1.4520 -0.1449 C.3 1 UNL1111 -0.1174 11 C -2.3319 0.0880 -1.0359 C.3 1 UNL1111 0.0770 12 C -0.0400 -1.0131 -0.5342 C.3 1 UNL1111 0.1334 13 C 1.0192 -1.1318 0.5905 C.3 1 UNL1111 -0.3472 14 C 3.1126 0.4551 1.0173 C.3 1 UNL1111 -0.2302 15 C -3.2980 1.2033 -0.5362 C.3 1 UNL1111 -0.1106 16 C 1.8597 2.5707 0.6202 C.3 1 UNL1111 -0.2881 17 C 1.8919 0.0723 -1.2496 C.3 1 UNL1111 0.3542 18 C -1.3214 2.5275 0.3871 C.3 1 UNL1111 -0.2824 19 C 3.2623 1.9958 0.9154 C.3 1 UNL1111 -0.2582 20 C -2.5922 2.5703 -0.4690 C.3 1 UNL1111 -0.2775 21 C -3.0686 -1.2687 -0.9894 C.3 1 UNL1111 -0.3407 22 C -3.9074 0.8804 0.8396 C.3 1 UNL1111 -0.3506 23 C -1.9734 0.3441 -2.5083 C.3 1 UNL1111 -0.4605 24 C -3.6453 -1.5900 0.3885 C.3 1 UNL1111 0.1405 25 C -4.6131 -0.4744 0.8308 C.3 1 UNL1111 0.0955 26 C 4.3300 -0.2647 0.4843 C.2 1 UNL1111 0.4529 27 C 4.3897 -1.7715 0.6604 C.3 1 UNL1111 -0.1045 28 H -1.4044 -0.1495 0.9018 H 1 UNL1111 0.1471 29 H 0.6040 1.2339 1.7784 H 1 UNL1111 0.1436 30 H -0.0922 1.7148 -1.1952 H 1 UNL1111 0.1529 31 H -0.4882 -1.9689 -0.8511 H 1 UNL1111 0.1446 32 H 0.5887 -1.1741 1.5975 H 1 UNL1111 0.1555 33 H 1.6419 -2.0316 0.4661 H 1 UNL1111 0.1610 34 H 3.0041 0.1734 2.0959 H 1 UNL1111 0.1629 35 H -4.1336 1.2781 -1.2752 H 1 UNL1111 0.1358 36 H 1.5857 3.3626 1.3331 H 1 UNL1111 0.1391 37 H 1.8275 3.0360 -0.3786 H 1 UNL1111 0.1419 38 H 2.0165 1.0073 -1.8187 H 1 UNL1111 0.1356 39 H -0.8236 3.5150 0.3735 H 1 UNL1111 0.1369 40 H -1.5746 2.3354 1.4455 H 1 UNL1111 0.1373 41 H 3.9754 2.2660 0.1126 H 1 UNL1111 0.1686 42 H 3.6858 2.4100 1.8425 H 1 UNL1111 0.1405 43 H -3.2884 3.3319 -0.0713 H 1 UNL1111 0.1334 44 H -2.3404 2.9068 -1.4933 H 1 UNL1111 0.1419 45 H -2.4026 -2.0922 -1.3115 H 1 UNL1111 0.1603 46 H -3.8914 -1.2775 -1.7340 H 1 UNL1111 0.1639 47 H -3.1226 0.8804 1.6219 H 1 UNL1111 0.1600 48 H -4.6129 1.6791 1.1323 H 1 UNL1111 0.1415 49 H -1.4317 1.2861 -2.6418 H 1 UNL1111 0.1496 50 H -1.3185 -0.4461 -2.8996 H 1 UNL1111 0.1636 51 H -2.8648 0.3822 -3.1418 H 1 UNL1111 0.1417 52 H -2.8647 -1.7736 1.1577 H 1 UNL1111 0.1289 53 H -5.5359 -0.4720 0.2128 H 1 UNL1111 0.1300 54 H 2.7323 -1.3728 -2.3148 H 1 UNL1111 0.3497 55 H 3.9197 -2.2845 -0.2050 H 1 UNL1111 0.1641 56 H 3.9205 -2.1208 1.5967 H 1 UNL1111 0.1497 57 H -4.8977 -2.9801 1.0168 H 1 UNL1111 0.3307 58 H -5.5554 -0.1853 2.5611 H 1 UNL1111 0.3211 59 H 6.3079 -1.6476 0.2015 H 1 UNL1111 0.3344 @BOND 1 1 12 1 2 1 17 1 3 2 17 1 4 2 54 1 5 3 24 1 6 3 57 1 7 4 25 1 8 4 58 1 9 5 26 2 10 6 27 1 11 6 59 1 12 7 9 1 13 7 13 1 14 7 14 1 15 7 17 1 16 8 10 1 17 8 11 1 18 8 12 1 19 8 28 1 20 9 10 1 21 9 16 1 22 9 29 1 23 10 18 1 24 10 30 1 25 11 15 1 26 11 21 1 27 11 23 1 28 12 13 1 29 12 31 1 30 13 32 1 31 13 33 1 32 14 19 1 33 14 26 1 34 14 34 1 35 15 20 1 36 15 22 1 37 15 35 1 38 16 19 1 39 16 36 1 40 16 37 1 41 17 38 1 42 18 20 1 43 18 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 21 24 1 50 21 45 1 51 21 46 1 52 22 25 1 53 22 47 1 54 22 48 1 55 23 49 1 56 23 50 1 57 23 51 1 58 24 25 1 59 24 52 1 60 25 53 1 61 26 27 1 62 27 55 1 63 27 56 1