@MOLECULE 3-hydroxypregna-5,7-dien-20-one 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1507 0.5650 -0.6162 O.3 1 UNL1111111111 -0.5749 2 O 4.5249 1.2371 -1.5260 O.2 1 UNL1111111111 -0.4670 3 C 2.4009 -0.0951 0.5697 C.3 1 UNL1111111111 0.1026 4 C 1.5270 -1.3448 0.2818 C.3 1 UNL1111111111 -0.1437 5 C -0.5229 0.1915 -0.1595 C.3 1 UNL1111111111 -0.1365 6 C 3.7769 -0.4856 -0.0560 C.3 1 UNL1111111111 -0.2538 7 C -2.0025 0.3983 0.3145 C.3 1 UNL1111111111 0.0685 8 C 1.8182 1.1418 -0.1264 C.3 1 UNL1111111111 -0.3011 9 C 0.0447 -1.1367 0.2474 C.2 1 UNL1111111111 0.0092 10 C 0.3644 1.3642 0.2872 C.3 1 UNL1111111111 -0.2698 11 C 2.0111 -1.8729 -1.0919 C.3 1 UNL1111111111 -0.2671 12 C 3.4464 -1.3567 -1.2827 C.3 1 UNL1111111111 -0.2668 13 C 2.5294 0.1332 2.0780 C.3 1 UNL1111111111 -0.4747 14 C -2.7972 -0.8813 0.1712 C.2 1 UNL1111111111 0.0040 15 C -2.5941 1.5397 -0.5477 C.3 1 UNL1111111111 -0.2870 16 C -0.7649 -2.1969 0.4309 C.2 1 UNL1111111111 -0.2235 17 C -2.0689 0.7671 1.8087 C.3 1 UNL1111111111 -0.4549 18 C 4.5937 0.7287 -0.4344 C.2 1 UNL1111111111 0.4928 19 C -4.2870 -0.7973 0.0834 C.3 1 UNL1111111111 -0.3543 20 C -4.1074 1.6740 -0.3970 C.3 1 UNL1111111111 -0.2989 21 C -2.1980 -2.0819 0.2620 C.2 1 UNL1111111111 -0.2048 22 C -4.7603 0.3546 -0.8137 C.3 1 UNL1111111111 0.1766 23 C 5.5246 1.2711 0.6121 C.3 1 UNL1111111111 -0.5564 24 H 1.7665 -2.1110 1.0612 H 1 UNL1111111111 0.1455 25 H -0.5339 0.1783 -1.2862 H 1 UNL1111111111 0.1541 26 H 4.3451 -1.0980 0.6816 H 1 UNL1111111111 0.1538 27 H 1.8901 1.0193 -1.2273 H 1 UNL1111111111 0.1626 28 H 2.4192 2.0398 0.1080 H 1 UNL1111111111 0.1415 29 H -0.0062 2.3085 -0.1536 H 1 UNL1111111111 0.1386 30 H 0.3093 1.4971 1.3842 H 1 UNL1111111111 0.1457 31 H 1.3558 -1.5087 -1.9024 H 1 UNL1111111111 0.1456 32 H 1.9607 -2.9716 -1.1287 H 1 UNL1111111111 0.1366 33 H 4.1652 -2.1839 -1.3857 H 1 UNL1111111111 0.1345 34 H 3.5241 -0.7677 -2.2178 H 1 UNL1111111111 0.1635 35 H 3.0368 1.0760 2.3047 H 1 UNL1111111111 0.1451 36 H 3.0806 -0.6742 2.5709 H 1 UNL1111111111 0.1444 37 H 1.5384 0.1760 2.5499 H 1 UNL1111111111 0.1591 38 H -2.3462 1.3659 -1.6135 H 1 UNL1111111111 0.1421 39 H -2.1094 2.4969 -0.2768 H 1 UNL1111111111 0.1439 40 H -0.3803 -3.1798 0.6895 H 1 UNL1111111111 0.1491 41 H -3.1006 0.7435 2.1777 H 1 UNL1111111111 0.1500 42 H -1.4881 0.0546 2.4070 H 1 UNL1111111111 0.1529 43 H -1.6821 1.7717 2.0010 H 1 UNL1111111111 0.1451 44 H -4.7211 -1.7523 -0.2714 H 1 UNL1111111111 0.1464 45 H -4.7032 -0.6488 1.1056 H 1 UNL1111111111 0.1706 46 H -4.4975 2.5036 -1.0162 H 1 UNL1111111111 0.1513 47 H -4.3903 1.9266 0.6425 H 1 UNL1111111111 0.1570 48 H -2.7580 -3.0127 0.2147 H 1 UNL1111111111 0.1492 49 H -4.5942 0.1319 -1.8898 H 1 UNL1111111111 0.1146 50 H 5.8657 2.2849 0.3540 H 1 UNL1111111111 0.1799 51 H 5.0566 1.3153 1.6026 H 1 UNL1111111111 0.1706 52 H 6.4219 0.6427 0.6949 H 1 UNL1111111111 0.1753 53 H -6.6616 -0.2321 -0.8410 H 1 UNL1111111111 0.3129 @BOND 1 1 22 1 2 1 53 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 8 1 7 3 13 1 8 4 9 1 9 4 11 1 10 4 24 1 11 5 7 1 12 5 9 1 13 5 10 1 14 5 25 1 15 6 12 1 16 6 18 1 17 6 26 1 18 7 14 1 19 7 15 1 20 7 17 1 21 8 10 1 22 8 27 1 23 8 28 1 24 9 16 2 25 10 29 1 26 10 30 1 27 11 12 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 13 35 1 33 13 36 1 34 13 37 1 35 14 19 1 36 14 21 2 37 15 20 1 38 15 38 1 39 15 39 1 40 16 21 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 23 1 46 19 22 1 47 19 44 1 48 19 45 1 49 20 22 1 50 20 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1