@MOLECULE 3,11,17-trioxoandrostane-5-carbonitrile 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3947 2.4937 1.0454 O.2 1 UNL1111111111 -0.4559 2 O 5.0715 0.9170 -0.8154 O.2 1 UNL1111111111 -0.4335 3 O -4.2555 0.5828 -2.3261 O.2 1 UNL1111111111 -0.4393 4 N -4.4584 -1.1162 1.5886 N.1 1 UNL1111111111 -0.2501 5 C 0.7225 -0.9329 0.2624 C.3 1 UNL1111111111 -0.1024 6 C -1.4409 0.3588 0.7055 C.3 1 UNL1111111111 0.0959 7 C -0.0652 0.3793 -0.0040 C.3 1 UNL1111111111 -0.2494 8 C 2.0586 -0.8238 -0.4709 C.3 1 UNL1111111111 -0.1497 9 C -2.2456 -0.8970 0.2089 C.3 1 UNL1111111111 0.0641 10 C 2.8960 0.3445 0.1161 C.3 1 UNL1111111111 -0.0353 11 C -0.0720 -2.1447 -0.2378 C.3 1 UNL1111111111 -0.2781 12 C -1.4447 -2.2017 0.4304 C.3 1 UNL1111111111 -0.2871 13 C 2.1919 1.6477 -0.2278 C.3 1 UNL1111111111 -0.3964 14 C -2.2717 1.6201 0.3794 C.3 1 UNL1111111111 -0.2991 15 C 0.7893 1.5908 0.3541 C.2 1 UNL1111111111 0.4841 16 C 3.0229 -2.0235 -0.4436 C.3 1 UNL1111111111 -0.2681 17 C -2.6372 -0.7871 -1.2781 C.3 1 UNL1111111111 -0.4086 18 C -1.2651 0.3027 2.2294 C.3 1 UNL1111111111 -0.4814 19 C 4.2531 0.0885 -0.5409 C.2 1 UNL1111111111 0.4664 20 C 4.3918 -1.4020 -0.7922 C.3 1 UNL1111111111 -0.3865 21 C -2.6044 1.7736 -1.1013 C.3 1 UNL1111111111 -0.3789 22 C 3.1423 0.2635 1.6267 C.3 1 UNL1111111111 -0.4531 23 C -3.2774 0.5367 -1.6270 C.2 1 UNL1111111111 0.4807 24 C -3.4802 -1.0119 0.9818 C.1 1 UNL1111111111 0.0878 25 H 0.8967 -1.0468 1.3584 H 1 UNL1111111111 0.1531 26 H -0.2528 0.4511 -1.1078 H 1 UNL1111111111 0.1658 27 H 1.8429 -0.5993 -1.5481 H 1 UNL1111111111 0.1451 28 H 0.4875 -3.0757 -0.0174 H 1 UNL1111111111 0.1460 29 H -0.1715 -2.1190 -1.3393 H 1 UNL1111111111 0.1432 30 H -2.0191 -3.0667 0.0436 H 1 UNL1111111111 0.1524 31 H -1.3286 -2.3895 1.5168 H 1 UNL1111111111 0.1555 32 H 2.1546 1.8247 -1.3190 H 1 UNL1111111111 0.1723 33 H 2.7448 2.5217 0.1812 H 1 UNL1111111111 0.1923 34 H -1.7402 2.5272 0.7412 H 1 UNL1111111111 0.1846 35 H -3.2122 1.6014 0.9701 H 1 UNL1111111111 0.1590 36 H 2.7309 -2.8024 -1.1639 H 1 UNL1111111111 0.1428 37 H 3.0397 -2.5082 0.5461 H 1 UNL1111111111 0.1459 38 H -3.3269 -1.6161 -1.5517 H 1 UNL1111111111 0.1833 39 H -1.7496 -0.9315 -1.9272 H 1 UNL1111111111 0.1761 40 H -0.7216 -0.5869 2.5590 H 1 UNL1111111111 0.1465 41 H -0.7085 1.1795 2.5929 H 1 UNL1111111111 0.1767 42 H -2.2275 0.3093 2.7567 H 1 UNL1111111111 0.1620 43 H 4.6739 -1.5891 -1.8437 H 1 UNL1111111111 0.1723 44 H 5.2111 -1.8255 -0.1863 H 1 UNL1111111111 0.1727 45 H -1.6973 1.9907 -1.6992 H 1 UNL1111111111 0.1651 46 H -3.2626 2.6583 -1.2527 H 1 UNL1111111111 0.1817 47 H 2.2324 0.4736 2.2034 H 1 UNL1111111111 0.1609 48 H 3.5062 -0.7225 1.9357 H 1 UNL1111111111 0.1526 49 H 3.8898 1.0069 1.9400 H 1 UNL1111111111 0.1657 @BOND 1 1 15 2 2 2 19 2 3 3 23 2 4 4 24 3 5 5 7 1 6 5 8 1 7 5 11 1 8 5 25 1 9 6 7 1 10 6 9 1 11 6 14 1 12 6 18 1 13 7 15 1 14 7 26 1 15 8 10 1 16 8 16 1 17 8 27 1 18 9 12 1 19 9 17 1 20 9 24 1 21 10 13 1 22 10 19 1 23 10 22 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 30 1 28 12 31 1 29 13 15 1 30 13 32 1 31 13 33 1 32 14 21 1 33 14 34 1 34 14 35 1 35 16 20 1 36 16 36 1 37 16 37 1 38 17 23 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 20 1 45 20 43 1 46 20 44 1 47 21 23 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 22 49 1