@MOLECULE cholest-4-ene-3,6-dione 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2360 2.8564 0.4673 O.2 1 UNL1111111111 -0.4277 2 O 6.8822 -0.5378 -2.2564 O.2 1 UNL1111111111 -0.4406 3 C -0.8591 -0.3658 1.0083 C.3 1 UNL1111111111 0.0740 4 C -0.1310 0.8569 0.3694 C.3 1 UNL1111111111 -0.1412 5 C 1.3770 0.8006 0.6090 C.3 1 UNL1111111111 -0.1095 6 C -2.3441 0.0292 0.7454 C.3 1 UNL1111111111 -0.1449 7 C 1.9201 -0.4726 -0.0867 C.3 1 UNL1111111111 -0.1353 8 C -0.3632 -1.6060 0.2536 C.3 1 UNL1111111111 -0.2998 9 C -0.9032 2.0658 0.9116 C.3 1 UNL1111111111 -0.2800 10 C 1.1648 -1.7330 0.3803 C.3 1 UNL1111111111 -0.2753 11 C -2.3617 1.5627 1.0138 C.3 1 UNL1111111111 -0.2780 12 C 3.4566 -0.6174 0.1320 C.3 1 UNL1111111111 0.0593 13 C 2.0480 2.0499 0.0240 C.3 1 UNL1111111111 -0.3972 14 C -3.4142 -0.7039 1.5721 C.3 1 UNL1111111111 -0.0928 15 C -0.5954 -0.5118 2.5104 C.3 1 UNL1111111111 -0.4580 16 C 4.1453 0.6442 -0.3252 C.2 1 UNL1111111111 -0.0735 17 C 3.9542 -1.8250 -0.7005 C.3 1 UNL1111111111 -0.2767 18 C 3.5422 1.9394 0.1030 C.2 1 UNL1111111111 0.4575 19 C 3.8195 -0.8188 1.6117 C.3 1 UNL1111111111 -0.4550 20 C -4.8223 -0.1246 1.3071 C.3 1 UNL1111111111 -0.2889 21 C -3.4121 -2.2109 1.2859 C.3 1 UNL1111111111 -0.4516 22 C 5.4731 -1.8503 -0.8649 C.3 1 UNL1111111111 -0.3790 23 C 5.2720 0.6712 -1.0448 C.2 1 UNL1111111111 -0.2507 24 C -5.2537 -0.2161 -0.1615 C.3 1 UNL1111111111 -0.2621 25 C 5.9613 -0.5623 -1.4771 C.2 1 UNL1111111111 0.4735 26 C -6.6637 0.3580 -0.3454 C.3 1 UNL1111111111 -0.2885 27 C -7.1358 0.3635 -1.8129 C.3 1 UNL1111111111 -0.0601 28 C -7.1916 -1.0559 -2.3897 C.3 1 UNL1111111111 -0.4536 29 C -6.2463 1.2576 -2.6853 C.3 1 UNL1111111111 -0.4524 30 H -0.3006 0.8177 -0.7378 H 1 UNL1111111111 0.1390 31 H 1.5866 0.7536 1.7022 H 1 UNL1111111111 0.1484 32 H -2.5579 -0.1506 -0.3335 H 1 UNL1111111111 0.1354 33 H 1.7446 -0.3583 -1.1864 H 1 UNL1111111111 0.1430 34 H -0.6540 -1.5495 -0.8112 H 1 UNL1111111111 0.1390 35 H -0.8422 -2.5209 0.6456 H 1 UNL1111111111 0.1408 36 H -0.8202 2.9399 0.2496 H 1 UNL1111111111 0.1347 37 H -0.5213 2.3803 1.8957 H 1 UNL1111111111 0.1389 38 H 1.4245 -1.9618 1.4311 H 1 UNL1111111111 0.1431 39 H 1.4959 -2.6086 -0.2100 H 1 UNL1111111111 0.1346 40 H -2.7744 1.7841 2.0101 H 1 UNL1111111111 0.1366 41 H -3.0124 2.0718 0.2872 H 1 UNL1111111111 0.1354 42 H 1.7011 2.9589 0.5592 H 1 UNL1111111111 0.1782 43 H 1.7466 2.2006 -1.0334 H 1 UNL1111111111 0.1748 44 H -3.1950 -0.5525 2.6582 H 1 UNL1111111111 0.1336 45 H 0.4723 -0.6027 2.7350 H 1 UNL1111111111 0.1451 46 H -0.9714 0.3535 3.0676 H 1 UNL1111111111 0.1494 47 H -1.0860 -1.4051 2.9118 H 1 UNL1111111111 0.1438 48 H 3.4781 -1.8062 -1.7013 H 1 UNL1111111111 0.1476 49 H 3.6192 -2.7681 -0.2256 H 1 UNL1111111111 0.1471 50 H 4.9075 -0.8426 1.7535 H 1 UNL1111111111 0.1563 51 H 3.4340 -0.0086 2.2415 H 1 UNL1111111111 0.1530 52 H 3.4184 -1.7595 2.0024 H 1 UNL1111111111 0.1501 53 H -5.5544 -0.6593 1.9421 H 1 UNL1111111111 0.1361 54 H -4.8580 0.9298 1.6393 H 1 UNL1111111111 0.1351 55 H -3.4095 -2.4178 0.2106 H 1 UNL1111111111 0.1445 56 H -4.2980 -2.6957 1.7112 H 1 UNL1111111111 0.1451 57 H -2.5344 -2.6988 1.7226 H 1 UNL1111111111 0.1405 58 H 5.7835 -2.7141 -1.4881 H 1 UNL1111111111 0.1711 59 H 5.9784 -2.0005 0.1118 H 1 UNL1111111111 0.1722 60 H 5.7590 1.6054 -1.3400 H 1 UNL1111111111 0.1901 61 H -4.5384 0.3316 -0.8028 H 1 UNL1111111111 0.1382 62 H -5.2255 -1.2679 -0.5004 H 1 UNL1111111111 0.1389 63 H -6.6986 1.3915 0.0487 H 1 UNL1111111111 0.1347 64 H -7.3820 -0.2221 0.2642 H 1 UNL1111111111 0.1338 65 H -8.1728 0.7856 -1.8274 H 1 UNL1111111111 0.1248 66 H -6.1916 -1.4919 -2.4862 H 1 UNL1111111111 0.1446 67 H -7.6472 -1.0596 -3.3856 H 1 UNL1111111111 0.1411 68 H -7.7818 -1.7217 -1.7515 H 1 UNL1111111111 0.1417 69 H -5.2343 0.8501 -2.7817 H 1 UNL1111111111 0.1449 70 H -6.6563 1.3548 -3.6961 H 1 UNL1111111111 0.1406 71 H -6.1589 2.2642 -2.2634 H 1 UNL1111111111 0.1419 @BOND 1 1 18 2 2 2 25 2 3 3 4 1 4 3 6 1 5 3 8 1 6 3 15 1 7 4 5 1 8 4 9 1 9 4 30 1 10 5 7 1 11 5 13 1 12 5 31 1 13 6 11 1 14 6 14 1 15 6 32 1 16 7 10 1 17 7 12 1 18 7 33 1 19 8 10 1 20 8 34 1 21 8 35 1 22 9 11 1 23 9 36 1 24 9 37 1 25 10 38 1 26 10 39 1 27 11 40 1 28 11 41 1 29 12 16 1 30 12 17 1 31 12 19 1 32 13 18 1 33 13 42 1 34 13 43 1 35 14 20 1 36 14 21 1 37 14 44 1 38 15 45 1 39 15 46 1 40 15 47 1 41 16 18 1 42 16 23 2 43 17 22 1 44 17 48 1 45 17 49 1 46 19 50 1 47 19 51 1 48 19 52 1 49 20 24 1 50 20 53 1 51 20 54 1 52 21 55 1 53 21 56 1 54 21 57 1 55 22 25 1 56 22 58 1 57 22 59 1 58 23 25 1 59 23 60 1 60 24 26 1 61 24 61 1 62 24 62 1 63 26 27 1 64 26 63 1 65 26 64 1 66 27 28 1 67 27 29 1 68 27 65 1 69 28 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 29 71 1