@MOLECULE 3alpha-hydroxy-11,17-dioxo-5beta-androstane 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0702 -2.6382 0.5484 O.2 1 UNL1111111111 -0.4658 2 O 4.2631 0.3912 -2.3555 O.3 1 UNL1111111111 -0.5739 3 O -4.6045 -0.7798 -1.3829 O.2 1 UNL1111111111 -0.4414 4 C 1.6958 -0.4353 0.9292 C.3 1 UNL1111111111 0.0969 5 C -0.5004 0.8478 0.6304 C.3 1 UNL1111111111 -0.1019 6 C 0.3882 -0.3165 0.1112 C.3 1 UNL1111111111 -0.2525 7 C -1.7427 0.9016 -0.2589 C.3 1 UNL1111111111 -0.1499 8 C 2.4540 0.9253 0.9073 C.3 1 UNL1111111111 -0.1130 9 C -2.5645 -0.4077 -0.1072 C.3 1 UNL1111111111 -0.0303 10 C 0.2649 2.1751 0.5788 C.3 1 UNL1111111111 -0.2788 11 C 1.5571 2.0769 1.3937 C.3 1 UNL1111111111 -0.2840 12 C 2.6278 -1.5257 0.3452 C.3 1 UNL1111111111 -0.3059 13 C -1.7483 -1.5462 -0.6988 C.3 1 UNL1111111111 -0.3940 14 C -0.4243 -1.6004 0.0505 C.2 1 UNL1111111111 0.4846 15 C -2.7778 2.0179 -0.0313 C.3 1 UNL1111111111 -0.2653 16 C 3.0132 1.2653 -0.4841 C.3 1 UNL1111111111 -0.3529 17 C 1.4008 -0.8232 2.3886 C.3 1 UNL1111111111 -0.4759 18 C 3.1534 -1.1937 -1.0490 C.3 1 UNL1111111111 -0.2974 19 C -3.8602 -0.0280 -0.8232 C.2 1 UNL1111111111 0.4697 20 C 3.9107 0.1361 -1.0029 C.3 1 UNL1111111111 0.1662 21 C -4.0580 1.4724 -0.6991 C.3 1 UNL1111111111 -0.3872 22 C -2.9730 -0.7462 1.3316 C.3 1 UNL1111111111 -0.4535 23 H -0.7925 0.6474 1.6881 H 1 UNL1111111111 0.1486 24 H 0.6854 -0.0795 -0.9463 H 1 UNL1111111111 0.1721 25 H -1.3970 0.9831 -1.3222 H 1 UNL1111111111 0.1467 26 H 3.3174 0.8354 1.6119 H 1 UNL1111111111 0.1344 27 H -0.3687 2.9909 0.9747 H 1 UNL1111111111 0.1363 28 H 0.4902 2.4519 -0.4680 H 1 UNL1111111111 0.1411 29 H 2.1105 3.0328 1.3400 H 1 UNL1111111111 0.1350 30 H 1.3168 1.9345 2.4647 H 1 UNL1111111111 0.1402 31 H 3.4801 -1.6793 1.0358 H 1 UNL1111111111 0.1411 32 H 2.1002 -2.5013 0.3250 H 1 UNL1111111111 0.1727 33 H -1.5766 -1.4164 -1.7833 H 1 UNL1111111111 0.1721 34 H -2.2842 -2.5145 -0.6068 H 1 UNL1111111111 0.1892 35 H -2.4572 2.9721 -0.4752 H 1 UNL1111111111 0.1419 36 H -2.9331 2.2131 1.0419 H 1 UNL1111111111 0.1435 37 H 2.1927 1.4380 -1.2065 H 1 UNL1111111111 0.1569 38 H 3.5758 2.2144 -0.4408 H 1 UNL1111111111 0.1350 39 H 0.9458 -1.8224 2.4447 H 1 UNL1111111111 0.1714 40 H 2.3151 -0.8516 2.9897 H 1 UNL1111111111 0.1442 41 H 0.7122 -0.1247 2.8709 H 1 UNL1111111111 0.1414 42 H 3.8211 -1.9958 -1.4182 H 1 UNL1111111111 0.1533 43 H 2.3358 -1.1389 -1.7918 H 1 UNL1111111111 0.1523 44 H 4.8506 0.0538 -0.4147 H 1 UNL1111111111 0.1104 45 H -4.2255 1.9199 -1.6947 H 1 UNL1111111111 0.1704 46 H -4.9659 1.6996 -0.1156 H 1 UNL1111111111 0.1692 47 H -2.1170 -1.0800 1.9322 H 1 UNL1111111111 0.1613 48 H -3.7040 -1.5673 1.3460 H 1 UNL1111111111 0.1637 49 H -3.4226 0.1087 1.8476 H 1 UNL1111111111 0.1505 50 H 4.7136 1.2486 -2.4443 H 1 UNL1111111111 0.3112 @BOND 1 1 14 2 2 2 20 1 3 2 50 1 4 3 19 2 5 4 6 1 6 4 8 1 7 4 12 1 8 4 17 1 9 5 6 1 10 5 7 1 11 5 10 1 12 5 23 1 13 6 14 1 14 6 24 1 15 7 9 1 16 7 15 1 17 7 25 1 18 8 11 1 19 8 16 1 20 8 26 1 21 9 13 1 22 9 19 1 23 9 22 1 24 10 11 1 25 10 27 1 26 10 28 1 27 11 29 1 28 11 30 1 29 12 18 1 30 12 31 1 31 12 32 1 32 13 14 1 33 13 33 1 34 13 34 1 35 15 21 1 36 15 35 1 37 15 36 1 38 16 20 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 18 20 1 45 18 42 1 46 18 43 1 47 19 21 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 22 49 1