@MOLECULE cholest-5-en-3-one 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.1202 -1.7309 -1.0280 O.2 1 UNL1111111111 -0.4682 2 C 0.7146 1.0041 0.2267 C.3 1 UNL1111111111 0.0738 3 C 0.0228 -0.1573 1.0020 C.3 1 UNL1111111111 -0.1449 4 C -1.4900 0.0380 1.0951 C.3 1 UNL1111111111 -0.1177 5 C -2.0568 0.0439 -0.3448 C.3 1 UNL1111111111 -0.1312 6 C 2.2121 0.6164 0.4249 C.3 1 UNL1111111111 -0.1412 7 C 0.2000 0.9243 -1.2165 C.3 1 UNL1111111111 -0.2974 8 C 0.8177 -0.2510 2.3100 C.3 1 UNL1111111111 -0.2811 9 C -3.5985 0.2797 -0.3301 C.3 1 UNL1111111111 0.0626 10 C -1.3318 1.0674 -1.2421 C.3 1 UNL1111111111 -0.2798 11 C 2.2627 0.1128 1.8977 C.3 1 UNL1111111111 -0.2768 12 C -2.1154 -1.1224 1.8876 C.3 1 UNL1111111111 -0.2870 13 C 3.2537 1.7183 0.1670 C.3 1 UNL1111111111 -0.0927 14 C 0.4270 2.3846 0.8255 C.3 1 UNL1111111111 -0.4576 15 C -4.2554 -0.6064 0.7028 C.2 1 UNL1111111111 -0.0190 16 C -4.1319 -0.0877 -1.7379 C.3 1 UNL1111111111 -0.2751 17 C -3.5878 -1.2130 1.6915 C.2 1 UNL1111111111 -0.1848 18 C -3.9448 1.7381 0.0135 C.3 1 UNL1111111111 -0.4528 19 C 4.6791 1.2378 0.5228 C.3 1 UNL1111111111 -0.2893 20 C -5.7463 -0.7500 0.6337 C.3 1 UNL1111111111 -0.3975 21 C 3.2182 2.1985 -1.2894 C.3 1 UNL1111111111 -0.4513 22 C -5.6558 -0.0439 -1.8301 C.3 1 UNL1111111111 -0.3810 23 C -6.2546 -0.9322 -0.7740 C.2 1 UNL1111111111 0.4992 24 C 5.1218 0.0020 -0.2696 C.3 1 UNL1111111111 -0.2615 25 C 6.5561 -0.3922 0.1033 C.3 1 UNL1111111111 -0.2889 26 C 7.0395 -1.6778 -0.5967 C.3 1 UNL1111111111 -0.0602 27 C 7.0248 -1.5261 -2.1222 C.3 1 UNL1111111111 -0.4535 28 C 6.2045 -2.8930 -0.1751 C.3 1 UNL1111111111 -0.4523 29 H 0.2039 -1.1049 0.4301 H 1 UNL1111111111 0.1385 30 H -1.7316 0.9976 1.6026 H 1 UNL1111111111 0.1418 31 H -1.8759 -0.9740 -0.7740 H 1 UNL1111111111 0.1411 32 H 2.4344 -0.2370 -0.2563 H 1 UNL1111111111 0.1349 33 H 0.5010 -0.0328 -1.6793 H 1 UNL1111111111 0.1382 34 H 0.6534 1.7156 -1.8398 H 1 UNL1111111111 0.1393 35 H 0.7605 -1.2545 2.7552 H 1 UNL1111111111 0.1323 36 H 0.4302 0.4493 3.0661 H 1 UNL1111111111 0.1362 37 H -1.5990 2.0961 -0.9365 H 1 UNL1111111111 0.1420 38 H -1.6840 0.9597 -2.2850 H 1 UNL1111111111 0.1323 39 H 2.6676 0.8883 2.5657 H 1 UNL1111111111 0.1345 40 H 2.9333 -0.7549 1.9834 H 1 UNL1111111111 0.1336 41 H -1.8746 -1.0045 2.9641 H 1 UNL1111111111 0.1466 42 H -1.6497 -2.0859 1.5849 H 1 UNL1111111111 0.1531 43 H 3.0247 2.5899 0.8291 H 1 UNL1111111111 0.1330 44 H -0.6471 2.5911 0.8783 H 1 UNL1111111111 0.1450 45 H 0.8217 2.4674 1.8442 H 1 UNL1111111111 0.1474 46 H 0.8806 3.1791 0.2233 H 1 UNL1111111111 0.1431 47 H -3.7762 -1.1026 -2.0085 H 1 UNL1111111111 0.1484 48 H -3.6980 0.5964 -2.4917 H 1 UNL1111111111 0.1449 49 H -4.0992 -1.8375 2.4234 H 1 UNL1111111111 0.1463 50 H -5.0213 1.8739 0.1590 H 1 UNL1111111111 0.1446 51 H -3.4509 2.0507 0.9411 H 1 UNL1111111111 0.1501 52 H -3.6362 2.4262 -0.7798 H 1 UNL1111111111 0.1458 53 H 5.3905 2.0668 0.3452 H 1 UNL1111111111 0.1348 54 H 4.7383 1.0242 1.6064 H 1 UNL1111111111 0.1344 55 H -6.0985 -1.5996 1.2616 H 1 UNL1111111111 0.1787 56 H -6.2304 0.1486 1.0782 H 1 UNL1111111111 0.1768 57 H 3.2325 1.3588 -1.9920 H 1 UNL1111111111 0.1444 58 H 4.0809 2.8338 -1.5182 H 1 UNL1111111111 0.1431 59 H 2.3176 2.7880 -1.4926 H 1 UNL1111111111 0.1415 60 H -5.9926 -0.3624 -2.8383 H 1 UNL1111111111 0.1702 61 H -6.0321 0.9908 -1.7053 H 1 UNL1111111111 0.1667 62 H 4.4359 -0.8425 -0.0710 H 1 UNL1111111111 0.1390 63 H 5.0538 0.2027 -1.3545 H 1 UNL1111111111 0.1389 64 H 6.6310 -0.5276 1.1990 H 1 UNL1111111111 0.1344 65 H 7.2442 0.4374 -0.1463 H 1 UNL1111111111 0.1331 66 H 8.0972 -1.8547 -0.2749 H 1 UNL1111111111 0.1238 67 H 7.5701 -0.6307 -2.4382 H 1 UNL1111111111 0.1414 68 H 7.4912 -2.3889 -2.6092 H 1 UNL1111111111 0.1404 69 H 6.0037 -1.4448 -2.5096 H 1 UNL1111111111 0.1453 70 H 6.1737 -2.9958 0.9146 H 1 UNL1111111111 0.1415 71 H 6.6213 -3.8188 -0.5852 H 1 UNL1111111111 0.1399 72 H 5.1708 -2.8156 -0.5291 H 1 UNL1111111111 0.1459 @BOND 1 1 23 2 2 2 3 1 3 2 6 1 4 2 7 1 5 2 14 1 6 3 4 1 7 3 8 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 30 1 12 5 9 1 13 5 10 1 14 5 31 1 15 6 11 1 16 6 13 1 17 6 32 1 18 7 10 1 19 7 33 1 20 7 34 1 21 8 11 1 22 8 35 1 23 8 36 1 24 9 15 1 25 9 16 1 26 9 18 1 27 10 37 1 28 10 38 1 29 11 39 1 30 11 40 1 31 12 17 1 32 12 41 1 33 12 42 1 34 13 19 1 35 13 21 1 36 13 43 1 37 14 44 1 38 14 45 1 39 14 46 1 40 15 17 2 41 15 20 1 42 16 22 1 43 16 47 1 44 16 48 1 45 17 49 1 46 18 50 1 47 18 51 1 48 18 52 1 49 19 24 1 50 19 53 1 51 19 54 1 52 20 23 1 53 20 55 1 54 20 56 1 55 21 57 1 56 21 58 1 57 21 59 1 58 22 23 1 59 22 60 1 60 22 61 1 61 24 25 1 62 24 62 1 63 24 63 1 64 25 26 1 65 25 64 1 66 25 65 1 67 26 27 1 68 26 28 1 69 26 66 1 70 27 67 1 71 27 68 1 72 27 69 1 73 28 70 1 74 28 71 1 75 28 72 1