@MOLECULE 3-{[(3beta,8xi,9xi,14xi,15beta)-3-hydroxy-17-oxoandrost-5-en-15-yl]sulfanyl}propanoic acid 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5900 0.2097 1.1515 S.3 1 UNL1111111111 -0.0401 2 O 1.8771 4.5102 -0.7930 O.2 1 UNL1111111111 -0.4426 3 O -6.1073 -2.8564 -0.0447 O.3 1 UNL1111111111 -0.5750 4 O 4.7044 -4.0709 -0.7165 O.3 1 UNL1111111111 -0.5679 5 O 6.1454 -2.5095 -0.0422 O.2 1 UNL1111111111 -0.5026 6 C -0.4560 0.3149 0.0075 C.3 1 UNL1111111111 -0.1062 7 C 0.6073 1.2493 -0.5704 C.3 1 UNL1111111111 -0.1516 8 C -1.8455 0.8684 -0.4107 C.3 1 UNL1111111111 -0.1349 9 C 0.4555 2.6914 -0.0180 C.3 1 UNL1111111111 -0.0348 10 C -2.9806 0.0025 0.2212 C.3 1 UNL1111111111 0.0626 11 C -2.0173 2.3621 -0.0675 C.3 1 UNL1111111111 -0.2795 12 C -0.8597 3.2412 -0.5684 C.3 1 UNL1111111111 -0.2740 13 C 2.1114 0.9243 -0.4782 C.3 1 UNL1111111111 -0.1506 14 C -0.2901 -1.1006 -0.5694 C.3 1 UNL1111111111 -0.2838 15 C -2.7026 -1.4651 -0.0142 C.2 1 UNL1111111111 -0.0171 16 C 1.7254 3.3467 -0.5518 C.2 1 UNL1111111111 0.4622 17 C -4.3104 0.4076 -0.4661 C.3 1 UNL1111111111 -0.2836 18 C 2.7930 2.2807 -0.7398 C.3 1 UNL1111111111 -0.4069 19 C 0.5100 2.8466 1.5035 C.3 1 UNL1111111111 -0.4477 20 C -1.5002 -1.9424 -0.3552 C.2 1 UNL1111111111 -0.2042 21 C -3.0817 0.2185 1.7407 C.3 1 UNL1111111111 -0.4553 22 C -3.8364 -2.4155 0.2192 C.3 1 UNL1111111111 -0.3193 23 C -5.4732 -0.5193 -0.1108 C.3 1 UNL1111111111 -0.3349 24 C -5.1091 -1.9551 -0.5012 C.3 1 UNL1111111111 0.1762 25 C 4.0893 -0.7481 0.7120 C.3 1 UNL1111111111 -0.3052 26 C 3.7437 -2.1034 0.1120 C.3 1 UNL1111111111 -0.3422 27 C 5.0037 -2.8519 -0.1947 C.2 1 UNL1111111111 0.6400 28 H -0.3933 0.2715 1.1183 H 1 UNL1111111111 0.1547 29 H 0.3953 1.3034 -1.6797 H 1 UNL1111111111 0.1491 30 H -1.9235 0.7621 -1.5214 H 1 UNL1111111111 0.1386 31 H -2.1175 2.4908 1.0272 H 1 UNL1111111111 0.1469 32 H -2.9644 2.7335 -0.5028 H 1 UNL1111111111 0.1368 33 H -1.0079 4.2913 -0.2500 H 1 UNL1111111111 0.1536 34 H -0.8429 3.2718 -1.6733 H 1 UNL1111111111 0.1419 35 H 2.3859 0.1868 -1.2624 H 1 UNL1111111111 0.1491 36 H 0.5912 -1.5919 -0.1076 H 1 UNL1111111111 0.1525 37 H -0.0723 -1.0497 -1.6574 H 1 UNL1111111111 0.1449 38 H -4.1657 0.4140 -1.5640 H 1 UNL1111111111 0.1406 39 H -4.5698 1.4457 -0.1856 H 1 UNL1111111111 0.1421 40 H 3.2073 2.3378 -1.7640 H 1 UNL1111111111 0.1743 41 H 3.6538 2.4890 -0.0771 H 1 UNL1111111111 0.1872 42 H -0.1580 2.1392 2.0088 H 1 UNL1111111111 0.1593 43 H 0.2032 3.8585 1.8005 H 1 UNL1111111111 0.1565 44 H 1.5149 2.6908 1.9133 H 1 UNL1111111111 0.1583 45 H -1.3355 -3.0085 -0.5063 H 1 UNL1111111111 0.1474 46 H -3.3903 1.2387 1.9880 H 1 UNL1111111111 0.1451 47 H -2.1218 0.0246 2.2331 H 1 UNL1111111111 0.1511 48 H -3.8179 -0.4585 2.1900 H 1 UNL1111111111 0.1519 49 H -3.5887 -3.4475 -0.1023 H 1 UNL1111111111 0.1581 50 H -4.0423 -2.5052 1.3089 H 1 UNL1111111111 0.1700 51 H -5.7005 -0.4697 0.9713 H 1 UNL1111111111 0.1579 52 H -6.3941 -0.1944 -0.6266 H 1 UNL1111111111 0.1370 53 H -5.0213 -2.0741 -1.6027 H 1 UNL1111111111 0.1147 54 H 4.6723 -0.8684 1.6503 H 1 UNL1111111111 0.1791 55 H 4.7460 -0.1667 0.0361 H 1 UNL1111111111 0.1699 56 H -6.9853 -2.6071 -0.3815 H 1 UNL1111111111 0.3140 57 H 3.1096 -2.7108 0.8013 H 1 UNL1111111111 0.1945 58 H 3.1354 -2.0111 -0.8164 H 1 UNL1111111111 0.1831 59 H 5.4991 -4.6157 -0.9383 H 1 UNL1111111111 0.3587 @BOND 1 1 13 1 2 1 25 1 3 2 16 2 4 3 24 1 5 3 56 1 6 4 27 1 7 4 59 1 8 5 27 2 9 6 7 1 10 6 8 1 11 6 14 1 12 6 28 1 13 7 9 1 14 7 13 1 15 7 29 1 16 8 10 1 17 8 11 1 18 8 30 1 19 9 12 1 20 9 16 1 21 9 19 1 22 10 15 1 23 10 17 1 24 10 21 1 25 11 12 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 13 18 1 31 13 35 1 32 14 20 1 33 14 36 1 34 14 37 1 35 15 20 2 36 15 22 1 37 16 18 1 38 17 23 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 22 24 1 51 22 49 1 52 22 50 1 53 23 24 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 26 1 58 25 54 1 59 25 55 1 60 26 27 1 61 26 57 1 62 26 58 1