@MOLECULE (2alpha)-3,20-dioxopregn-4-ene-2-carbonitrile 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8712 -0.5016 0.5796 O.2 1 UNL1111111111 -0.4627 2 O 5.6403 0.5248 -0.8991 O.2 1 UNL1111111111 -0.4147 3 N 5.4959 -2.9019 -0.5447 N.1 1 UNL1111111111 -0.2411 4 C -1.8710 0.9661 -0.5376 C.3 1 UNL1111111111 -0.1439 5 C -2.6094 -0.3008 -0.0145 C.3 1 UNL1111111111 0.0898 6 C -0.5419 1.1758 0.1871 C.3 1 UNL1111111111 -0.1253 7 C 0.3511 -0.0528 -0.1247 C.3 1 UNL1111111111 -0.1262 8 C 1.7514 0.0744 0.5472 C.3 1 UNL1111111111 0.0350 9 C -3.9510 -0.1825 -0.7985 C.3 1 UNL1111111111 -0.2562 10 C -1.7424 -1.5135 -0.3698 C.3 1 UNL1111111111 -0.3021 11 C -0.3508 -1.3665 0.2715 C.3 1 UNL1111111111 -0.2741 12 C -2.9364 2.0668 -0.4478 C.3 1 UNL1111111111 -0.2796 13 C 0.1477 2.4507 -0.3137 C.3 1 UNL1111111111 -0.2784 14 C -4.2559 1.3383 -0.7988 C.3 1 UNL1111111111 -0.2600 15 C 2.3637 1.4142 0.1919 C.2 1 UNL1111111111 0.1284 16 C -2.8951 -0.2756 1.4903 C.3 1 UNL1111111111 -0.4672 17 C 1.4997 2.6220 0.3828 C.3 1 UNL1111111111 -0.3012 18 C 2.6312 -1.0826 0.0140 C.3 1 UNL1111111111 -0.2849 19 C 1.6718 -0.0019 2.0799 C.3 1 UNL1111111111 -0.4527 20 C -5.0639 -0.9892 -0.1719 C.2 1 UNL1111111111 0.4935 21 C 4.1227 -0.8651 0.3115 C.3 1 UNL1111111111 -0.2161 22 C 3.6335 1.5558 -0.2189 C.2 1 UNL1111111111 -0.3833 23 C 4.5725 0.4422 -0.3505 C.2 1 UNL1111111111 0.4802 24 C -5.1436 -2.4396 -0.5555 C.3 1 UNL1111111111 -0.5555 25 C 4.8924 -1.9908 -0.1678 C.1 1 UNL1111111111 0.1181 26 H -1.6420 0.8106 -1.6240 H 1 UNL1111111111 0.1400 27 H -0.7125 1.2567 1.2837 H 1 UNL1111111111 0.1440 28 H 0.5152 -0.0717 -1.2322 H 1 UNL1111111111 0.1435 29 H -3.7960 -0.5275 -1.8465 H 1 UNL1111111111 0.1534 30 H -1.6444 -1.6134 -1.4663 H 1 UNL1111111111 0.1410 31 H -2.2124 -2.4497 -0.0176 H 1 UNL1111111111 0.1402 32 H -0.4481 -1.4279 1.3723 H 1 UNL1111111111 0.1456 33 H 0.2701 -2.2320 -0.0283 H 1 UNL1111111111 0.1384 34 H -2.7332 2.8972 -1.1389 H 1 UNL1111111111 0.1354 35 H -2.9803 2.5032 0.5630 H 1 UNL1111111111 0.1421 36 H -0.4932 3.3318 -0.1225 H 1 UNL1111111111 0.1447 37 H 0.2856 2.4118 -1.4112 H 1 UNL1111111111 0.1476 38 H -5.0429 1.5828 -0.0611 H 1 UNL1111111111 0.1646 39 H -4.6423 1.6578 -1.7780 H 1 UNL1111111111 0.1354 40 H -1.9896 -0.1138 2.0823 H 1 UNL1111111111 0.1465 41 H -3.6021 0.5240 1.7513 H 1 UNL1111111111 0.1654 42 H -3.3424 -1.2179 1.8276 H 1 UNL1111111111 0.1494 43 H 1.3491 2.7951 1.4711 H 1 UNL1111111111 0.1604 44 H 1.9974 3.5414 0.0107 H 1 UNL1111111111 0.1561 45 H 2.4874 -1.1893 -1.0813 H 1 UNL1111111111 0.1602 46 H 2.2998 -2.0434 0.4548 H 1 UNL1111111111 0.1584 47 H 2.6205 0.2835 2.5495 H 1 UNL1111111111 0.1514 48 H 0.8998 0.6671 2.4779 H 1 UNL1111111111 0.1532 49 H 1.4291 -1.0143 2.4224 H 1 UNL1111111111 0.1543 50 H 4.2770 -0.7490 1.4231 H 1 UNL1111111111 0.1948 51 H 4.0526 2.5281 -0.4850 H 1 UNL1111111111 0.1865 52 H -5.6643 -2.5533 -1.5171 H 1 UNL1111111111 0.1781 53 H -4.1574 -2.9064 -0.6527 H 1 UNL1111111111 0.1673 54 H -5.7187 -3.0143 0.1864 H 1 UNL1111111111 0.1818 @BOND 1 1 20 2 2 2 23 2 3 3 25 3 4 4 5 1 5 4 6 1 6 4 12 1 7 4 26 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 13 1 13 6 27 1 14 7 8 1 15 7 11 1 16 7 28 1 17 8 15 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 20 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 17 1 32 13 36 1 33 13 37 1 34 14 38 1 35 14 39 1 36 15 17 1 37 15 22 2 38 16 40 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 21 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 19 49 1 49 20 24 1 50 21 23 1 51 21 25 1 52 21 50 1 53 22 23 1 54 22 51 1 55 24 52 1 56 24 53 1 57 24 54 1