@MOLECULE (1s,3r,5z,7e,9xi,20s)-20-(3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol 71 73 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.1658 -0.0331 -0.7887 O.3 1 UNL111111111 -0.4210 2 O 5.3377 1.6779 -2.8052 O.3 1 UNL111111111 -0.5703 3 O 6.4814 -0.7299 0.6012 O.3 1 UNL111111111 -0.5504 4 C -1.7044 -1.6384 0.2816 C.3 1 UNL111111111 0.0843 5 C -0.4086 -1.9028 -0.5528 C.3 1 UNL111111111 -0.1595 6 C -2.7938 -1.9547 -0.7795 C.3 1 UNL111111111 -0.1671 7 C -0.6936 -1.1941 -1.8840 C.3 1 UNL111111111 -0.2734 8 C -2.2126 -1.3958 -2.1049 C.3 1 UNL111111111 -0.2658 9 C -1.6914 -2.5955 1.4818 C.3 1 UNL111111111 -0.3033 10 C 0.7812 -1.5384 0.2721 C.2 1 UNL111111111 0.0652 11 C -4.1901 -1.4079 -0.4392 C.3 1 UNL111111111 0.1295 12 C -1.7938 -0.1863 0.7586 C.3 1 UNL111111111 -0.4558 13 C -0.4279 -2.3612 2.3282 C.3 1 UNL111111111 -0.2490 14 C 0.8696 -2.4060 1.4977 C.3 1 UNL111111111 -0.2958 15 C -5.2758 -2.1028 -1.2689 C.3 1 UNL111111111 -0.4943 16 C 1.6503 -0.5693 -0.0544 C.2 1 UNL111111111 -0.2516 17 C -5.0935 0.7711 -0.0726 C.3 1 UNL111111111 -0.0310 18 C 2.7854 -0.1753 0.7565 C.2 1 UNL111111111 -0.1478 19 C -4.7575 2.1946 -0.5282 C.3 1 UNL111111111 -0.3086 20 C 3.7935 0.6140 0.3442 C.2 1 UNL111111111 -0.0410 21 C 3.9176 1.2150 -1.0172 C.3 1 UNL111111111 -0.3082 22 C -5.4205 3.2761 0.3403 C.3 1 UNL111111111 -0.0554 23 C 4.8998 0.9518 1.2502 C.2 1 UNL111111111 -0.0488 24 C 5.2946 0.8954 -1.6223 C.3 1 UNL111111111 0.1781 25 C 6.2739 0.6638 0.6934 C.3 1 UNL111111111 0.1584 26 C 6.4429 1.3058 -0.6915 C.3 1 UNL111111111 -0.3986 27 C -4.8486 3.2781 1.7631 C.3 1 UNL111111111 -0.4535 28 C -6.9439 3.1087 0.3769 C.3 1 UNL111111111 -0.4561 29 C 4.7212 1.4753 2.4642 C.2 1 UNL111111111 -0.3122 30 H -0.3440 -3.0029 -0.7696 H 1 UNL111111111 0.1467 31 H -2.8828 -3.0632 -0.8686 H 1 UNL111111111 0.1352 32 H -0.4505 -0.1196 -1.8285 H 1 UNL111111111 0.1453 33 H -0.0984 -1.6113 -2.7083 H 1 UNL111111111 0.1352 34 H -2.4094 -2.0875 -2.9361 H 1 UNL111111111 0.1285 35 H -2.6922 -0.4399 -2.3785 H 1 UNL111111111 0.1602 36 H -2.5933 -2.4490 2.1022 H 1 UNL111111111 0.1368 37 H -1.7265 -3.6446 1.1381 H 1 UNL111111111 0.1357 38 H -4.3913 -1.5236 0.6490 H 1 UNL111111111 0.1118 39 H -2.6209 -0.0442 1.4599 H 1 UNL111111111 0.1391 40 H -1.9732 0.4955 -0.0848 H 1 UNL111111111 0.1664 41 H -0.8707 0.1402 1.2495 H 1 UNL111111111 0.1498 42 H -0.3744 -3.1173 3.1328 H 1 UNL111111111 0.1301 43 H -0.5018 -1.3803 2.8361 H 1 UNL111111111 0.1424 44 H 1.7232 -2.1211 2.1432 H 1 UNL111111111 0.1456 45 H 1.0782 -3.4504 1.1847 H 1 UNL111111111 0.1499 46 H -5.1020 -1.9415 -2.3401 H 1 UNL111111111 0.1602 47 H -6.2677 -1.7002 -1.0407 H 1 UNL111111111 0.1475 48 H -5.2983 -3.1802 -1.0863 H 1 UNL111111111 0.1464 49 H 1.5137 -0.0092 -0.9831 H 1 UNL111111111 0.1617 50 H -6.1198 0.4766 -0.3464 H 1 UNL111111111 0.1127 51 H -4.9456 0.6364 1.0125 H 1 UNL111111111 0.1139 52 H 2.7936 -0.5578 1.7831 H 1 UNL111111111 0.1520 53 H -3.6557 2.3248 -0.5176 H 1 UNL111111111 0.1561 54 H -5.0556 2.3209 -1.5861 H 1 UNL111111111 0.1458 55 H 3.7865 2.3186 -0.9611 H 1 UNL111111111 0.1730 56 H 3.1251 0.8706 -1.7119 H 1 UNL111111111 0.1661 57 H -5.1898 4.2675 -0.1277 H 1 UNL111111111 0.1293 58 H 5.3702 -0.1746 -1.9160 H 1 UNL111111111 0.1160 59 H 7.0934 0.9732 1.3837 H 1 UNL111111111 0.1454 60 H 6.4717 2.4081 -0.5975 H 1 UNL111111111 0.1664 61 H 7.4158 1.0039 -1.1205 H 1 UNL111111111 0.1569 62 H -5.2434 4.1173 2.3453 H 1 UNL111111111 0.1402 63 H -3.7565 3.3672 1.7522 H 1 UNL111111111 0.1466 64 H -5.0986 2.3601 2.3045 H 1 UNL111111111 0.1431 65 H -7.4213 3.9533 0.8852 H 1 UNL111111111 0.1417 66 H -7.2402 2.1995 0.9095 H 1 UNL111111111 0.1428 67 H -7.3622 3.0522 -0.6338 H 1 UNL111111111 0.1438 68 H 5.5277 1.7273 3.1348 H 1 UNL111111111 0.1474 69 H 3.7480 1.6949 2.8773 H 1 UNL111111111 0.1537 70 H 6.1907 1.5730 -3.2634 H 1 UNL111111111 0.3153 71 H 5.7059 -1.1781 0.2043 H 1 UNL111111111 0.3203 @BOND 1 70 2 1 2 34 8 1 3 2 24 1 4 33 7 1 5 35 8 1 6 46 15 1 7 8 7 1 8 8 6 1 9 58 24 1 10 7 32 1 11 7 5 1 12 56 21 1 13 24 21 1 14 24 26 1 15 54 19 1 16 15 48 1 17 15 47 1 18 15 11 1 19 61 26 1 20 21 55 1 21 21 20 1 22 49 16 1 23 31 6 1 24 1 11 1 25 1 17 1 26 6 11 1 27 6 4 1 28 30 5 1 29 26 60 1 30 26 25 1 31 67 28 1 32 5 10 1 33 5 4 1 34 19 53 1 35 19 17 1 36 19 22 1 37 11 38 1 38 50 17 1 39 57 22 1 40 40 12 1 41 17 51 1 42 16 10 2 43 16 18 1 44 71 3 1 45 10 14 1 46 4 12 1 47 4 9 1 48 22 28 1 49 22 27 1 50 20 18 2 51 20 23 1 52 28 65 1 53 28 66 1 54 3 25 1 55 25 23 1 56 25 59 1 57 18 52 1 58 12 41 1 59 12 39 1 60 37 9 1 61 45 14 1 62 23 29 2 63 9 36 1 64 9 13 1 65 14 44 1 66 14 13 1 67 63 27 1 68 27 64 1 69 27 62 1 70 13 43 1 71 13 42 1 72 29 69 1 73 29 68 1