@MOLECULE 3-hydroxypregna-5,7-diene-20-one 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.3107 -0.1584 0.0445 O.3 1 UNL111111111 -0.5653 2 O 5.3168 -0.0383 -1.1424 O.2 1 UNL111111111 -0.4638 3 C 2.2592 -0.2299 0.2011 C.3 1 UNL111111111 0.1016 4 C 1.4879 1.0068 0.7399 C.3 1 UNL111111111 -0.1489 5 C -0.6769 -0.2983 0.6428 C.3 1 UNL111111111 -0.1423 6 C 3.7188 0.1154 0.6223 C.3 1 UNL111111111 -0.2553 7 C -2.0178 -0.4239 -0.1631 C.3 1 UNL111111111 0.0679 8 C 1.6462 -1.4492 0.8950 C.3 1 UNL111111111 -0.3021 9 C 0.0550 0.9866 0.3434 C.2 1 UNL111111111 0.0108 10 C 0.1709 -1.5821 0.4822 C.3 1 UNL111111111 -0.2702 11 C 2.3711 2.1918 0.3237 C.3 1 UNL111111111 -0.2710 12 C 3.8120 1.6578 0.4850 C.3 1 UNL111111111 -0.2618 13 C 2.1724 -0.3569 -1.3220 C.3 1 UNL111111111 -0.4691 14 C -2.7355 0.9084 -0.2133 C.2 1 UNL111111111 -0.0035 15 C -2.8619 -1.5164 0.5373 C.3 1 UNL111111111 -0.2844 16 C -0.6087 2.0864 -0.0490 C.2 1 UNL111111111 -0.2181 17 C -1.7690 -0.8038 -1.6361 C.3 1 UNL111111111 -0.4541 18 C 4.7450 -0.5892 -0.2353 C.2 1 UNL111111111 0.4965 19 C -4.2135 0.9250 -0.4355 C.3 1 UNL111111111 -0.3492 20 C -4.3179 -1.5361 0.0738 C.3 1 UNL111111111 -0.3327 21 C -2.0475 2.0639 -0.2084 C.2 1 UNL111111111 -0.1983 22 C -4.9367 -0.1660 0.3643 C.3 1 UNL111111111 0.1777 23 C 5.0432 -2.0220 0.1076 C.3 1 UNL111111111 -0.5560 24 H 1.4984 0.9645 1.8662 H 1 UNL111111111 0.1504 25 H -0.9565 -0.2181 1.7313 H 1 UNL111111111 0.1493 26 H 3.8735 -0.1703 1.6862 H 1 UNL111111111 0.1512 27 H 1.7302 -1.3563 1.9929 H 1 UNL111111111 0.1388 28 H 2.1874 -2.3742 0.6272 H 1 UNL111111111 0.1364 29 H 0.1396 -1.9249 -0.5707 H 1 UNL111111111 0.1502 30 H -0.2962 -2.3931 1.0730 H 1 UNL111111111 0.1333 31 H 2.1894 3.0819 0.9429 H 1 UNL111111111 0.1368 32 H 2.1740 2.4877 -0.7208 H 1 UNL111111111 0.1480 33 H 4.4297 1.9426 -0.3876 H 1 UNL111111111 0.1654 34 H 4.3049 2.0960 1.3653 H 1 UNL111111111 0.1331 35 H 1.1402 -0.2393 -1.6749 H 1 UNL111111111 0.1591 36 H 2.7661 0.4192 -1.8252 H 1 UNL111111111 0.1661 37 H 2.5382 -1.3268 -1.6715 H 1 UNL111111111 0.1435 38 H -2.8320 -1.3608 1.6340 H 1 UNL111111111 0.1418 39 H -2.4031 -2.5073 0.3601 H 1 UNL111111111 0.1412 40 H -0.1078 3.0339 -0.2283 H 1 UNL111111111 0.1548 41 H -1.4065 -1.8298 -1.7446 H 1 UNL111111111 0.1436 42 H -2.6881 -0.7232 -2.2266 H 1 UNL111111111 0.1473 43 H -1.0296 -0.1292 -2.0867 H 1 UNL111111111 0.1574 44 H -4.6495 1.9118 -0.1719 H 1 UNL111111111 0.1623 45 H -4.4221 0.8001 -1.5191 H 1 UNL111111111 0.1552 46 H -4.3871 -1.7809 -1.0007 H 1 UNL111111111 0.1439 47 H -4.8844 -2.3275 0.6003 H 1 UNL111111111 0.1510 48 H -2.5398 3.0286 -0.3109 H 1 UNL111111111 0.1521 49 H -4.9532 0.0620 1.4540 H 1 UNL111111111 0.1446 50 H 5.4574 -2.1144 1.1190 H 1 UNL111111111 0.1708 51 H 4.1402 -2.6434 0.0564 H 1 UNL111111111 0.1718 52 H 5.7791 -2.4516 -0.5888 H 1 UNL111111111 0.1802 53 H -6.4650 -0.3732 -0.8931 H 1 UNL111111111 0.3118 @BOND 1 1 22 1 2 1 53 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 8 1 7 3 13 1 8 4 9 1 9 4 11 1 10 4 24 1 11 5 7 1 12 5 9 1 13 5 10 1 14 5 25 1 15 6 12 1 16 6 18 1 17 6 26 1 18 7 14 1 19 7 15 1 20 7 17 1 21 8 10 1 22 8 27 1 23 8 28 1 24 9 16 2 25 10 29 1 26 10 30 1 27 11 12 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 13 35 1 33 13 36 1 34 13 37 1 35 14 19 1 36 14 21 2 37 15 20 1 38 15 38 1 39 15 39 1 40 16 21 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 23 1 46 19 22 1 47 19 44 1 48 19 45 1 49 20 22 1 50 20 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1