@MOLECULE (3beta)-17-hydroxy-20-oxopregn-5-en-3-yl hydrogen sulfate 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.1922 0.2124 0.1029 S.O2 1 UNL1111111111 2.5572 2 O 5.1658 -0.0583 1.8610 O.3 1 UNL1111111111 -0.5674 3 O -4.9025 -0.7012 -0.3155 O.3 1 UNL1111111111 -0.7381 4 O 6.7172 -0.0767 -1.1810 O.2 1 UNL1111111111 -0.4652 5 O -6.6514 -0.5920 1.4655 O.3 1 UNL1111111111 -0.8236 6 O -5.7332 1.5167 0.4739 O.2 1 UNL1111111111 -0.8748 7 O -7.2370 -0.0098 -0.8528 O.2 1 UNL1111111111 -0.8803 8 C 3.6694 -0.1950 -0.0744 C.3 1 UNL1111111111 0.0305 9 C 2.7873 1.0191 0.3284 C.3 1 UNL1111111111 -0.1421 10 C 1.3883 0.9110 -0.2767 C.3 1 UNL1111111111 -0.1124 11 C 0.7272 -0.3821 0.2630 C.3 1 UNL1111111111 -0.1374 12 C -0.6831 -0.5791 -0.3761 C.3 1 UNL1111111111 0.0588 13 C 5.0542 0.2523 0.4877 C.3 1 UNL1111111111 0.1637 14 C 3.0582 -1.4367 0.5756 C.3 1 UNL1111111111 -0.2851 15 C 1.6188 -1.6254 0.0656 C.3 1 UNL1111111111 -0.2786 16 C 3.6510 2.2354 -0.0392 C.3 1 UNL1111111111 -0.2775 17 C 5.0950 1.7848 0.2771 C.3 1 UNL1111111111 -0.3234 18 C 0.5434 2.1267 0.1377 C.3 1 UNL1111111111 -0.2891 19 C -1.4626 0.7162 -0.3442 C.2 1 UNL1111111111 -0.0214 20 C 3.7995 -0.3865 -1.5878 C.3 1 UNL1111111111 -0.4631 21 C -1.4266 -1.6532 0.4591 C.3 1 UNL1111111111 -0.2907 22 C -0.9059 1.9130 -0.1259 C.2 1 UNL1111111111 -0.1959 23 C -0.5779 -1.0250 -1.8448 C.3 1 UNL1111111111 -0.4566 24 C -2.9304 0.6288 -0.6395 C.3 1 UNL1111111111 -0.3498 25 C 6.2398 -0.4771 -0.1491 C.2 1 UNL1111111111 0.4821 26 C -2.8933 -1.8059 0.0589 C.3 1 UNL1111111111 -0.3053 27 C -3.5974 -0.4538 0.2144 C.3 1 UNL1111111111 0.2359 28 C 6.7546 -1.6830 0.5624 C.3 1 UNL1111111111 -0.5307 29 H 2.6674 1.0127 1.4427 H 1 UNL1111111111 0.1297 30 H 1.4449 0.8706 -1.3874 H 1 UNL1111111111 0.1473 31 H 0.5800 -0.2413 1.3624 H 1 UNL1111111111 0.1374 32 H 3.0683 -1.3498 1.6776 H 1 UNL1111111111 0.1439 33 H 3.6586 -2.3356 0.3460 H 1 UNL1111111111 0.1407 34 H 1.6542 -1.9013 -1.0055 H 1 UNL1111111111 0.1470 35 H 1.1639 -2.4896 0.5852 H 1 UNL1111111111 0.1339 36 H 3.3668 3.1325 0.5290 H 1 UNL1111111111 0.1370 37 H 3.5405 2.4948 -1.1054 H 1 UNL1111111111 0.1476 38 H 5.7803 2.0486 -0.5496 H 1 UNL1111111111 0.1713 39 H 5.4943 2.2855 1.1734 H 1 UNL1111111111 0.1519 40 H 0.9051 3.0275 -0.4001 H 1 UNL1111111111 0.1494 41 H 0.6879 2.3480 1.2171 H 1 UNL1111111111 0.1502 42 H 4.3460 0.4430 -2.0580 H 1 UNL1111111111 0.1659 43 H 4.3450 -1.3061 -1.8297 H 1 UNL1111111111 0.1510 44 H 2.8237 -0.4498 -2.0808 H 1 UNL1111111111 0.1528 45 H -1.3596 -1.3922 1.5334 H 1 UNL1111111111 0.1419 46 H -0.9135 -2.6270 0.3514 H 1 UNL1111111111 0.1419 47 H -1.5039 2.8245 -0.1178 H 1 UNL1111111111 0.1508 48 H 0.0481 -0.3356 -2.4225 H 1 UNL1111111111 0.1505 49 H -0.1516 -2.0287 -1.9365 H 1 UNL1111111111 0.1459 50 H -1.5623 -1.0506 -2.3265 H 1 UNL1111111111 0.1513 51 H -3.4334 1.6076 -0.4700 H 1 UNL1111111111 0.1762 52 H -3.0845 0.4077 -1.7179 H 1 UNL1111111111 0.1685 53 H -2.9886 -2.1657 -0.9842 H 1 UNL1111111111 0.1610 54 H -3.3928 -2.5721 0.6794 H 1 UNL1111111111 0.1489 55 H -3.6768 -0.1515 1.2820 H 1 UNL1111111111 0.1282 56 H 4.4772 0.4033 2.3783 H 1 UNL1111111111 0.3249 57 H 7.1317 -1.4081 1.5631 H 1 UNL1111111111 0.1923 58 H 5.9596 -2.4227 0.7299 H 1 UNL1111111111 0.1758 59 H 7.5722 -2.1670 0.0116 H 1 UNL1111111111 0.1733 60 H -7.4467 -1.1436 1.3877 H 1 UNL1111111111 0.3917 @BOND 1 1 3 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 13 1 6 2 56 1 7 3 27 1 8 4 25 2 9 5 60 1 10 8 9 1 11 8 13 1 12 8 14 1 13 8 20 1 14 9 10 1 15 9 16 1 16 9 29 1 17 10 11 1 18 10 18 1 19 10 30 1 20 11 12 1 21 11 15 1 22 11 31 1 23 12 19 1 24 12 21 1 25 12 23 1 26 13 17 1 27 13 25 1 28 14 15 1 29 14 32 1 30 14 33 1 31 15 34 1 32 15 35 1 33 16 17 1 34 16 36 1 35 16 37 1 36 17 38 1 37 17 39 1 38 18 22 1 39 18 40 1 40 18 41 1 41 19 22 2 42 19 24 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 26 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 53 24 27 1 54 24 51 1 55 24 52 1 56 25 28 1 57 26 27 1 58 26 53 1 59 26 54 1 60 27 55 1 61 28 57 1 62 28 58 1 63 28 59 1