@MOLECULE (3alpha,5alpha)-17-oxoandrostan-3-yl hydrogen sulfate 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.5955 -0.8968 0.5801 S.O2 1 UNL1111111111 2.5583 2 O -3.4344 0.2438 0.4464 O.3 1 UNL1111111111 -0.7332 3 O 5.9035 -2.0196 0.2963 O.2 1 UNL1111111111 -0.4534 4 O -5.6877 -0.0536 1.4782 O.3 1 UNL1111111111 -0.8146 5 O -5.1565 -1.1539 -0.7124 O.2 1 UNL1111111111 -0.8822 6 O -4.1071 -1.9356 1.4413 O.2 1 UNL1111111111 -0.8866 7 C 1.0661 -0.1533 -0.3203 C.3 1 UNL1111111111 -0.1452 8 C -0.1866 0.5222 -0.9547 C.3 1 UNL1111111111 0.0603 9 C 2.0466 0.9212 0.2255 C.3 1 UNL1111111111 -0.1159 10 C 3.2304 0.1767 0.8397 C.3 1 UNL1111111111 -0.1358 11 C -0.8501 1.3868 0.1532 C.3 1 UNL1111111111 -0.1092 12 C 3.9851 -0.6226 -0.2568 C.3 1 UNL1111111111 -0.0387 13 C 1.7661 -1.1168 -1.3030 C.3 1 UNL1111111111 -0.2797 14 C 1.3528 1.8014 1.2755 C.3 1 UNL1111111111 -0.2863 15 C 0.1087 2.4645 0.6772 C.3 1 UNL1111111111 -0.2943 16 C 3.0594 -1.7343 -0.7369 C.3 1 UNL1111111111 -0.2702 17 C -1.2045 -0.5740 -1.3542 C.3 1 UNL1111111111 -0.2818 18 C 4.3393 0.9762 1.5482 C.3 1 UNL1111111111 -0.2729 19 C -2.1647 2.0244 -0.3203 C.3 1 UNL1111111111 -0.3161 20 C 0.1924 1.3494 -2.1899 C.3 1 UNL1111111111 -0.4636 21 C 5.2415 -1.0427 0.5030 C.2 1 UNL1111111111 0.4658 22 C -2.5411 0.0107 -1.8166 C.3 1 UNL1111111111 -0.3382 23 C 5.5338 -0.0019 1.5718 C.3 1 UNL1111111111 -0.3876 24 C -3.1570 0.9408 -0.7706 C.3 1 UNL1111111111 0.2298 25 C 4.4970 0.2186 -1.4332 C.3 1 UNL1111111111 -0.4482 26 H 0.7127 -0.7607 0.5497 H 1 UNL1111111111 0.1409 27 H 2.3945 1.5693 -0.6098 H 1 UNL1111111111 0.1427 28 H 2.8204 -0.5529 1.5876 H 1 UNL1111111111 0.1451 29 H -1.1011 0.7006 1.0057 H 1 UNL1111111111 0.1579 30 H 1.9963 -0.5902 -2.2474 H 1 UNL1111111111 0.1410 31 H 1.0722 -1.9351 -1.5743 H 1 UNL1111111111 0.1376 32 H 2.0540 2.5725 1.6443 H 1 UNL1111111111 0.1387 33 H 1.0715 1.1976 2.1576 H 1 UNL1111111111 0.1409 34 H -0.3957 3.0815 1.4436 H 1 UNL1111111111 0.1353 35 H 0.3927 3.1605 -0.1319 H 1 UNL1111111111 0.1380 36 H 2.8245 -2.4297 0.0911 H 1 UNL1111111111 0.1451 37 H 3.5576 -2.3523 -1.5079 H 1 UNL1111111111 0.1509 38 H -1.3718 -1.2487 -0.4906 H 1 UNL1111111111 0.1517 39 H -0.7852 -1.2063 -2.1582 H 1 UNL1111111111 0.1360 40 H 4.0398 1.2855 2.5599 H 1 UNL1111111111 0.1410 41 H 4.5824 1.8998 0.9992 H 1 UNL1111111111 0.1421 42 H -2.6100 2.6114 0.5073 H 1 UNL1111111111 0.1515 43 H -1.9880 2.7358 -1.1454 H 1 UNL1111111111 0.1432 44 H -0.6626 1.9130 -2.5760 H 1 UNL1111111111 0.1430 45 H 0.9818 2.0743 -1.9650 H 1 UNL1111111111 0.1461 46 H 0.5532 0.7103 -3.0029 H 1 UNL1111111111 0.1443 47 H -2.4022 0.5766 -2.7596 H 1 UNL1111111111 0.1493 48 H -3.2422 -0.8083 -2.0832 H 1 UNL1111111111 0.1716 49 H 5.6469 -0.4876 2.5568 H 1 UNL1111111111 0.1699 50 H 6.4936 0.5023 1.3740 H 1 UNL1111111111 0.1679 51 H -4.1099 1.3907 -1.1346 H 1 UNL1111111111 0.1190 52 H 3.6723 0.6343 -2.0234 H 1 UNL1111111111 0.1553 53 H 5.1126 1.0614 -1.1003 H 1 UNL1111111111 0.1470 54 H 5.1050 -0.3946 -2.1116 H 1 UNL1111111111 0.1564 55 H -5.6892 -0.2415 2.4300 H 1 UNL1111111111 0.3899 @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 24 1 6 3 21 2 7 4 55 1 8 7 8 1 9 7 9 1 10 7 13 1 11 7 26 1 12 8 11 1 13 8 17 1 14 8 20 1 15 9 10 1 16 9 14 1 17 9 27 1 18 10 12 1 19 10 18 1 20 10 28 1 21 11 15 1 22 11 19 1 23 11 29 1 24 12 16 1 25 12 21 1 26 12 25 1 27 13 16 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 17 22 1 38 17 38 1 39 17 39 1 40 18 23 1 41 18 40 1 42 18 41 1 43 19 24 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 23 1 50 22 24 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 25 54 1