@MOLECULE (3beta,16alpha)-3-hydroxy-20-oxopregn-5-ene-16-carbonitrile 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0191 -1.0617 1.1219 O.2 1 UNL1111111111 -0.4582 2 O 6.6792 0.1911 -0.3779 O.3 1 UNL1111111111 -0.5640 3 N -4.8305 2.7259 -1.4201 N.1 1 UNL1111111111 -0.2637 4 C -1.9168 -0.6127 0.0617 C.3 1 UNL1111111111 0.0930 5 C -1.2097 0.7665 -0.0682 C.3 1 UNL1111111111 -0.1427 6 C 0.2256 0.7080 0.4519 C.3 1 UNL1111111111 -0.1131 7 C 1.0087 -0.3212 -0.3987 C.3 1 UNL1111111111 -0.1341 8 C 2.4682 -0.4686 0.1345 C.3 1 UNL1111111111 0.0594 9 C -3.3648 -0.2336 -0.3721 C.3 1 UNL1111111111 -0.2627 10 C -1.1892 -1.5756 -0.8826 C.3 1 UNL1111111111 -0.2962 11 C 0.2895 -1.6832 -0.4690 C.3 1 UNL1111111111 -0.2773 12 C -2.1815 1.7391 0.6108 C.3 1 UNL1111111111 -0.2782 13 C -3.5877 1.1750 0.2602 C.3 1 UNL1111111111 -0.0988 14 C 0.8848 2.0901 0.3093 C.3 1 UNL1111111111 -0.2838 15 C 3.0836 0.8970 0.3445 C.2 1 UNL1111111111 -0.0158 16 C -1.9401 -1.1696 1.4870 C.3 1 UNL1111111111 -0.4655 17 C 3.2728 -1.2638 -0.9257 C.3 1 UNL1111111111 -0.2829 18 C 2.3672 2.0234 0.4355 C.2 1 UNL1111111111 -0.1994 19 C 2.5052 -1.2050 1.4855 C.3 1 UNL1111111111 -0.4536 20 C 4.5711 0.9475 0.5230 C.3 1 UNL1111111111 -0.3496 21 C -4.3977 -1.2316 0.1033 C.2 1 UNL1111111111 0.4941 22 C 4.7769 -1.2737 -0.6537 C.3 1 UNL1111111111 -0.3327 23 C 5.2853 0.1703 -0.5921 C.3 1 UNL1111111111 0.1781 24 C -4.2787 2.0390 -0.6707 C.1 1 UNL1111111111 0.1016 25 C -4.6319 -2.4256 -0.7703 C.3 1 UNL1111111111 -0.5512 26 H -1.1641 1.0336 -1.1568 H 1 UNL1111111111 0.1442 27 H 0.2423 0.4049 1.5222 H 1 UNL1111111111 0.1454 28 H 1.0725 0.0861 -1.4386 H 1 UNL1111111111 0.1416 29 H -3.4067 -0.1622 -1.4833 H 1 UNL1111111111 0.1660 30 H -1.2636 -1.2281 -1.9294 H 1 UNL1111111111 0.1410 31 H -1.6511 -2.5788 -0.8587 H 1 UNL1111111111 0.1370 32 H 0.3526 -2.1963 0.5093 H 1 UNL1111111111 0.1450 33 H 0.8153 -2.3402 -1.1873 H 1 UNL1111111111 0.1351 34 H -2.0465 2.7737 0.2591 H 1 UNL1111111111 0.1512 35 H -2.0313 1.7624 1.7033 H 1 UNL1111111111 0.1538 36 H -4.1950 1.0718 1.2042 H 1 UNL1111111111 0.1991 37 H 0.4654 2.7802 1.0700 H 1 UNL1111111111 0.1475 38 H 0.6266 2.5396 -0.6745 H 1 UNL1111111111 0.1524 39 H -0.9360 -1.2286 1.9217 H 1 UNL1111111111 0.1542 40 H -2.5459 -0.5489 2.1596 H 1 UNL1111111111 0.1615 41 H -2.3638 -2.1803 1.5151 H 1 UNL1111111111 0.1493 42 H 3.0850 -0.8288 -1.9273 H 1 UNL1111111111 0.1430 43 H 2.9000 -2.3040 -0.9704 H 1 UNL1111111111 0.1401 44 H 2.8458 2.9881 0.6017 H 1 UNL1111111111 0.1479 45 H 3.5186 -1.2240 1.9013 H 1 UNL1111111111 0.1480 46 H 1.8619 -0.7115 2.2226 H 1 UNL1111111111 0.1488 47 H 2.1774 -2.2447 1.3919 H 1 UNL1111111111 0.1445 48 H 4.9481 1.9907 0.5351 H 1 UNL1111111111 0.1599 49 H 4.8431 0.5326 1.5149 H 1 UNL1111111111 0.1529 50 H 5.0029 -1.8088 0.2854 H 1 UNL1111111111 0.1430 51 H 5.3117 -1.8256 -1.4500 H 1 UNL1111111111 0.1520 52 H 5.1947 0.6860 -1.5751 H 1 UNL1111111111 0.1449 53 H -5.2545 -2.1566 -1.6369 H 1 UNL1111111111 0.1821 54 H -3.6998 -2.8583 -1.1529 H 1 UNL1111111111 0.1706 55 H -5.1713 -3.2172 -0.2268 H 1 UNL1111111111 0.1838 56 H 6.9229 -0.2450 0.4586 H 1 UNL1111111111 0.3117 @BOND 1 1 21 2 2 2 23 1 3 2 56 1 4 3 24 3 5 4 5 1 6 4 9 1 7 4 10 1 8 4 16 1 9 5 6 1 10 5 12 1 11 5 26 1 12 6 7 1 13 6 14 1 14 6 27 1 15 7 8 1 16 7 11 1 17 7 28 1 18 8 15 1 19 8 17 1 20 8 19 1 21 9 13 1 22 9 21 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 34 1 31 12 35 1 32 13 24 1 33 13 36 1 34 14 18 1 35 14 37 1 36 14 38 1 37 15 18 2 38 15 20 1 39 16 39 1 40 16 40 1 41 16 41 1 42 17 22 1 43 17 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 23 1 50 20 48 1 51 20 49 1 52 21 25 1 53 22 23 1 54 22 50 1 55 22 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 25 55 1