@MOLECULE (3alpha,5alpha,8xi,9xi,10xi,13xi,14xi)-3-hydroxyandrostan-17-one 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.8436 0.7419 -0.5640 O.3 1 UNL11111111 -0.5632 2 O 4.1894 1.7247 -0.2666 O.2 1 UNL11111111 -0.4664 3 C -0.1901 0.1778 0.2390 C.3 1 UNL11111111 -0.1255 4 C -1.5620 0.0567 0.9524 C.3 1 UNL11111111 0.0645 5 C 0.5180 -1.1929 0.1935 C.3 1 UNL11111111 -0.1186 6 C 1.9253 -1.0836 -0.4187 C.3 1 UNL11111111 -0.1330 7 C -2.4390 -0.9975 0.2197 C.3 1 UNL11111111 -0.1124 8 C 2.8179 -0.1403 0.4302 C.3 1 UNL11111111 -0.0392 9 C 0.7343 1.2503 0.8522 C.3 1 UNL11111111 -0.2828 10 C -0.3393 -2.2114 -0.5713 C.3 1 UNL11111111 -0.2835 11 C 2.0147 0.6687 1.4579 C.3 1 UNL11111111 -0.2733 12 C -1.7119 -2.3504 0.0961 C.3 1 UNL11111111 -0.2822 13 C -2.3152 1.4102 0.9560 C.3 1 UNL11111111 -0.2905 14 C 1.9345 -0.5458 -1.8715 C.3 1 UNL11111111 -0.2703 15 C -2.8800 -0.5325 -1.1787 C.3 1 UNL11111111 -0.3485 16 C -1.3907 -0.3602 2.4250 C.3 1 UNL11111111 -0.4688 17 C 3.4626 0.8181 -0.5684 C.2 1 UNL11111111 0.4795 18 C -2.7145 1.8865 -0.4399 C.3 1 UNL11111111 -0.3315 19 C 3.0727 0.4735 -1.9822 C.3 1 UNL11111111 -0.3881 20 C -3.5679 0.8364 -1.1598 C.3 1 UNL11111111 0.1674 21 C 3.9349 -0.9129 1.1343 C.3 1 UNL11111111 -0.4538 22 H -0.4045 0.4872 -0.8151 H 1 UNL11111111 0.1372 23 H 0.6419 -1.5659 1.2417 H 1 UNL11111111 0.1428 24 H 2.3750 -2.1042 -0.4239 H 1 UNL11111111 0.1383 25 H -3.3586 -1.1579 0.8348 H 1 UNL11111111 0.1279 26 H 0.2025 1.8335 1.6273 H 1 UNL11111111 0.1418 27 H 1.0028 1.9857 0.0688 H 1 UNL11111111 0.1388 28 H 0.1680 -3.1935 -0.5960 H 1 UNL11111111 0.1337 29 H -0.4542 -1.9077 -1.6273 H 1 UNL11111111 0.1381 30 H 2.6472 1.4892 1.8569 H 1 UNL11111111 0.1554 31 H 1.7646 0.0332 2.3283 H 1 UNL11111111 0.1436 32 H -2.3385 -3.0589 -0.4772 H 1 UNL11111111 0.1365 33 H -1.5960 -2.8024 1.0994 H 1 UNL11111111 0.1375 34 H -1.6958 2.1844 1.4484 H 1 UNL11111111 0.1426 35 H -3.2197 1.3219 1.5886 H 1 UNL11111111 0.1345 36 H 0.9687 -0.0728 -2.1227 H 1 UNL11111111 0.1456 37 H 2.0595 -1.3718 -2.5898 H 1 UNL11111111 0.1380 38 H -2.0123 -0.4952 -1.8631 H 1 UNL11111111 0.1482 39 H -3.5753 -1.2792 -1.6105 H 1 UNL11111111 0.1525 40 H -0.9072 -1.3382 2.5167 H 1 UNL11111111 0.1483 41 H -0.7690 0.3579 2.9709 H 1 UNL11111111 0.1498 42 H -2.3538 -0.4255 2.9404 H 1 UNL11111111 0.1413 43 H -3.2861 2.8327 -0.3645 H 1 UNL11111111 0.1528 44 H -1.8174 2.1196 -1.0422 H 1 UNL11111111 0.1467 45 H 2.7752 1.3770 -2.5434 H 1 UNL11111111 0.1705 46 H 3.9455 0.0643 -2.5240 H 1 UNL11111111 0.1693 47 H -3.8308 1.1676 -2.1922 H 1 UNL11111111 0.1337 48 H 4.5956 -0.2315 1.6888 H 1 UNL11111111 0.1626 49 H 3.5292 -1.6371 1.8495 H 1 UNL11111111 0.1503 50 H 4.5616 -1.4632 0.4236 H 1 UNL11111111 0.1476 51 H -4.7768 0.4571 0.3674 H 1 UNL11111111 0.3143 @BOND 1 37 14 1 2 45 19 1 3 46 19 1 4 47 20 1 5 36 14 1 6 19 14 1 7 19 17 1 8 14 6 1 9 38 15 1 10 29 10 1 11 39 15 1 12 15 20 1 13 15 7 1 14 20 1 1 15 20 18 1 16 44 18 1 17 22 3 1 18 28 10 1 19 10 12 1 20 10 5 1 21 17 2 2 22 17 8 1 23 1 51 1 24 32 12 1 25 18 43 1 26 18 13 1 27 24 6 1 28 6 5 1 29 6 8 1 30 27 9 1 31 12 7 1 32 12 33 1 33 5 3 1 34 5 23 1 35 7 25 1 36 7 4 1 37 3 9 1 38 3 4 1 39 50 21 1 40 8 21 1 41 8 11 1 42 9 11 1 43 9 26 1 44 4 13 1 45 4 16 1 46 13 34 1 47 13 35 1 48 21 48 1 49 21 49 1 50 11 30 1 51 11 31 1 52 16 40 1 53 16 42 1 54 16 41 1