@MOLECULE (3alpha,5beta,17beta)-3-hydroxyandrostane-17-carboxylic acid 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9546 0.6915 -2.1782 O.3 1 UNL1111111111 -0.4832 2 O 4.5332 1.9559 -0.4972 O.3 1 UNL1111111111 -0.5244 3 O 5.5011 0.0711 0.1731 O.2 1 UNL1111111111 -0.2899 4 C -0.8781 0.3062 0.2405 C.3 1 UNL1111111111 0.1963 5 C -0.1037 -1.0336 0.3755 C.3 1 UNL1111111111 -0.1685 6 C 1.1470 -0.9280 -0.4971 C.3 1 UNL1111111111 -0.4476 7 C -2.1823 0.2737 1.0787 C.3 1 UNL1111111111 0.0474 8 C 2.0772 0.2091 0.0118 C.3 1 UNL1111111111 0.4416 9 C -3.0617 -0.9340 0.6435 C.3 1 UNL1111111111 0.2051 10 C 0.0166 1.5106 0.6027 C.3 1 UNL1111111111 -0.6599 11 C 1.3376 1.5341 -0.1857 C.3 1 UNL1111111111 -0.5550 12 C -0.9808 -2.2074 -0.0810 C.3 1 UNL1111111111 -0.1573 13 C 3.3113 -0.0015 -0.9176 C.3 1 UNL1111111111 0.2040 14 C 2.0828 -2.1409 -0.5989 C.3 1 UNL1111111111 -0.2902 15 C -2.2796 -2.2563 0.7272 C.3 1 UNL1111111111 -0.7270 16 C -3.0062 1.5742 0.8965 C.3 1 UNL1111111111 -0.2152 17 C 3.4321 -1.5401 -1.0628 C.3 1 UNL1111111111 -0.6185 18 C -3.6343 -0.7596 -0.7727 C.3 1 UNL1111111111 -0.8932 19 C -1.8790 0.1512 2.5846 C.3 1 UNL1111111111 -1.1001 20 C 2.5123 0.0506 1.4729 C.3 1 UNL1111111111 -0.9834 21 C -3.5462 1.7484 -0.5227 C.3 1 UNL1111111111 -0.7343 22 C -4.4297 0.5459 -0.8755 C.3 1 UNL1111111111 0.0806 23 C 4.5547 0.6009 -0.3473 C.2 1 UNL1111111111 0.1365 24 H -1.1706 0.4179 -0.8325 H 1 UNL1111111111 0.1570 25 H 0.1846 -1.1942 1.4386 H 1 UNL1111111111 0.2179 26 H 0.8138 -0.6721 -1.5357 H 1 UNL1111111111 0.1977 27 H -3.9232 -0.9960 1.3542 H 1 UNL1111111111 0.1509 28 H 0.2339 1.5080 1.6865 H 1 UNL1111111111 0.2735 29 H -0.5328 2.4507 0.4059 H 1 UNL1111111111 0.2475 30 H 1.1363 1.7141 -1.2573 H 1 UNL1111111111 0.1779 31 H 1.9664 2.3827 0.1445 H 1 UNL1111111111 0.2397 32 H -0.4274 -3.1578 0.0385 H 1 UNL1111111111 0.1410 33 H -1.2030 -2.1238 -1.1606 H 1 UNL1111111111 0.1252 34 H 3.1065 0.4632 -1.9126 H 1 UNL1111111111 0.1214 35 H 1.7069 -2.8935 -1.3068 H 1 UNL1111111111 0.1777 36 H 2.1863 -2.6502 0.3727 H 1 UNL1111111111 0.2033 37 H -2.9141 -3.0893 0.3705 H 1 UNL1111111111 0.2556 38 H -2.0536 -2.4872 1.7856 H 1 UNL1111111111 0.2450 39 H -2.3946 2.4510 1.1775 H 1 UNL1111111111 0.1388 40 H -3.8520 1.5681 1.6123 H 1 UNL1111111111 0.1791 41 H 4.2654 -1.9358 -0.4541 H 1 UNL1111111111 0.2466 42 H 3.6551 -1.8164 -2.1045 H 1 UNL1111111111 0.2082 43 H -2.8247 -0.7721 -1.5244 H 1 UNL1111111111 0.3112 44 H -4.2891 -1.6142 -1.0274 H 1 UNL1111111111 0.2898 45 H -1.3680 1.0420 2.9642 H 1 UNL1111111111 0.2892 46 H -2.7968 0.0269 3.1686 H 1 UNL1111111111 0.3105 47 H -1.2372 -0.7091 2.8005 H 1 UNL1111111111 0.3279 48 H 3.1127 0.9065 1.8034 H 1 UNL1111111111 0.2725 49 H 1.6544 -0.0188 2.1506 H 1 UNL1111111111 0.2836 50 H 3.1145 -0.8541 1.6216 H 1 UNL1111111111 0.3018 51 H -4.1334 2.6825 -0.6044 H 1 UNL1111111111 0.2358 52 H -2.7201 1.8514 -1.2485 H 1 UNL1111111111 0.2496 53 H -5.3561 0.5183 -0.2588 H 1 UNL1111111111 0.2575 54 H -4.2483 0.7256 -2.8482 H 1 UNL1111111111 0.3285 55 H 5.3351 2.4055 -0.1380 H 1 UNL1111111111 0.3742 @BOND 1 1 22 1 2 1 54 1 3 2 23 1 4 2 55 1 5 3 23 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 24 1 10 5 6 1 11 5 12 1 12 5 25 1 13 6 8 1 14 6 14 1 15 6 26 1 16 7 9 1 17 7 16 1 18 7 19 1 19 8 11 1 20 8 13 1 21 8 20 1 22 9 15 1 23 9 18 1 24 9 27 1 25 10 11 1 26 10 28 1 27 10 29 1 28 11 30 1 29 11 31 1 30 12 15 1 31 12 32 1 32 12 33 1 33 13 17 1 34 13 23 1 35 13 34 1 36 14 17 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 21 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 22 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 21 22 1 56 21 51 1 57 21 52 1 58 22 53 1