@MOLECULE (25r)-3-oxocholest-4-en-26-oic acid 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.5898 0.7962 0.2895 O.3 1 UNL1111 -0.5709 2 C -8.6254 -0.1530 0.4278 C.2 1 UNL1111 0.6304 3 O -8.8088 -1.1101 1.1310 O.2 1 UNL1111 -0.5087 4 C -7.4176 0.2076 -0.3988 C.3 1 UNL1111 -0.1554 5 C -7.4363 -0.6799 -1.6447 C.3 1 UNL1111 -0.4399 6 C -6.1647 -0.0183 0.4622 C.3 1 UNL1111 -0.2752 7 C -4.9143 0.5610 -0.2083 C.3 1 UNL1111 -0.2639 8 C -3.6707 0.2649 0.6401 C.3 1 UNL1111 -0.2889 9 C -2.3832 0.7364 -0.0729 C.3 1 UNL1111 -0.0944 10 C -2.2334 2.2512 0.1151 C.3 1 UNL1111 -0.4541 11 C -1.1657 -0.0236 0.4859 C.3 1 UNL1111 -0.1467 12 C -1.3000 -1.5600 0.2552 C.3 1 UNL1111 -0.2794 13 C 0.1146 -2.1131 -0.0301 C.3 1 UNL1111 -0.2813 14 C 1.0418 -0.9364 0.2963 C.3 1 UNL1111 -0.1441 15 C 2.4411 -0.9369 -0.3169 C.3 1 UNL1111 -0.1251 16 C 3.2112 -2.1988 0.0941 C.3 1 UNL1111 -0.2757 17 C 4.6177 -2.1691 -0.5082 C.3 1 UNL1111 -0.3023 18 C 0.2203 0.3138 -0.1448 C.3 1 UNL1111 0.0730 19 C 0.0988 0.4480 -1.6672 C.3 1 UNL1111 -0.4581 20 C 0.9408 1.5338 0.4445 C.3 1 UNL1111 -0.2982 21 C 2.3899 1.6000 -0.0708 C.3 1 UNL1111 -0.2784 22 C 3.1882 0.3125 0.2121 C.3 1 UNL1111 -0.1278 23 C 4.6347 0.3958 -0.3625 C.3 1 UNL1111 0.0372 24 C 5.3644 1.5502 0.3711 C.3 1 UNL1111 -0.2771 25 C 4.6480 0.6580 -1.8774 C.3 1 UNL1111 -0.4524 26 C 5.3511 -0.9188 -0.1292 C.2 1 UNL1111 0.1145 27 C 6.6083 -0.9956 0.3326 C.2 1 UNL1111 -0.3786 28 C 7.4268 0.1858 0.6303 C.2 1 UNL1111 0.4948 29 O 8.4993 0.1085 1.1819 O.2 1 UNL1111 -0.4693 30 C 6.8773 1.5157 0.1734 C.3 1 UNL1111 -0.3825 31 H -10.4150 0.6057 0.7972 H 1 UNL1111 0.3534 32 H -7.4752 1.2840 -0.7054 H 1 UNL1111 0.1734 33 H -8.3384 -0.5108 -2.2465 H 1 UNL1111 0.1531 34 H -6.5721 -0.4762 -2.2889 H 1 UNL1111 0.1558 35 H -7.4048 -1.7468 -1.3841 H 1 UNL1111 0.1605 36 H -6.3008 0.4444 1.4599 H 1 UNL1111 0.1466 37 H -6.0325 -1.1021 0.6563 H 1 UNL1111 0.1581 38 H -4.7884 0.1301 -1.2197 H 1 UNL1111 0.1376 39 H -5.0280 1.6512 -0.3544 H 1 UNL1111 0.1375 40 H -3.7535 0.7517 1.6288 H 1 UNL1111 0.1417 41 H -3.6230 -0.8199 0.8490 H 1 UNL1111 0.1416 42 H -2.4749 0.5150 -1.1628 H 1 UNL1111 0.1354 43 H -1.9831 2.5040 1.1508 H 1 UNL1111 0.1451 44 H -1.4472 2.6604 -0.5285 H 1 UNL1111 0.1432 45 H -3.1613 2.7766 -0.1370 H 1 UNL1111 0.1438 46 H -1.1068 0.1747 1.5800 H 1 UNL1111 0.1351 47 H -1.7389 -2.0451 1.1398 H 1 UNL1111 0.1335 48 H -1.9744 -1.7746 -0.5883 H 1 UNL1111 0.1368 49 H 0.3379 -2.9976 0.5838 H 1 UNL1111 0.1343 50 H 0.2173 -2.4270 -1.0805 H 1 UNL1111 0.1370 51 H 1.1586 -0.8978 1.4100 H 1 UNL1111 0.1396 52 H 2.3707 -0.8973 -1.4268 H 1 UNL1111 0.1415 53 H 3.2689 -2.2748 1.1965 H 1 UNL1111 0.1465 54 H 2.6719 -3.1033 -0.2434 H 1 UNL1111 0.1413 55 H 5.1761 -3.0755 -0.1955 H 1 UNL1111 0.1543 56 H 4.5589 -2.2318 -1.6168 H 1 UNL1111 0.1577 57 H -0.4581 -0.3910 -2.0984 H 1 UNL1111 0.1472 58 H -0.4214 1.3712 -1.9430 H 1 UNL1111 0.1437 59 H 1.0784 0.4709 -2.1559 H 1 UNL1111 0.1454 60 H 0.4147 2.4680 0.1795 H 1 UNL1111 0.1401 61 H 0.9322 1.4870 1.5486 H 1 UNL1111 0.1392 62 H 2.3807 1.8074 -1.1569 H 1 UNL1111 0.1417 63 H 2.8941 2.4651 0.3993 H 1 UNL1111 0.1359 64 H 3.2784 0.2022 1.3223 H 1 UNL1111 0.1423 65 H 4.9681 2.5233 0.0243 H 1 UNL1111 0.1449 66 H 5.1376 1.5001 1.4555 H 1 UNL1111 0.1481 67 H 4.2924 1.6663 -2.1147 H 1 UNL1111 0.1495 68 H 5.6613 0.5653 -2.2866 H 1 UNL1111 0.1519 69 H 4.0095 -0.0503 -2.4164 H 1 UNL1111 0.1483 70 H 7.1089 -1.9470 0.5088 H 1 UNL1111 0.1783 71 H 7.1478 1.6727 -0.8900 H 1 UNL1111 0.1675 72 H 7.3650 2.3433 0.7270 H 1 UNL1111 0.1705 @BOND 1 1 31 1 2 2 1 1 3 2 4 1 4 3 2 2 5 4 5 1 6 4 32 1 7 5 33 1 8 5 34 1 9 5 35 1 10 6 4 1 11 6 36 1 12 6 37 1 13 7 6 1 14 7 38 1 15 7 39 1 16 8 7 1 17 8 40 1 18 8 41 1 19 9 8 1 20 9 42 1 21 10 9 1 22 10 43 1 23 10 44 1 24 10 45 1 25 11 9 1 26 11 12 1 27 11 46 1 28 12 47 1 29 12 48 1 30 13 12 1 31 13 49 1 32 13 50 1 33 14 13 1 34 14 18 1 35 14 51 1 36 15 14 1 37 15 52 1 38 16 15 1 39 16 53 1 40 16 54 1 41 17 16 1 42 17 55 1 43 17 56 1 44 18 11 1 45 18 19 1 46 19 57 1 47 19 58 1 48 19 59 1 49 20 18 1 50 20 60 1 51 20 61 1 52 21 20 1 53 21 62 1 54 21 63 1 55 22 15 1 56 22 21 1 57 22 64 1 58 23 22 1 59 23 25 1 60 24 23 1 61 24 65 1 62 24 66 1 63 25 67 1 64 25 68 1 65 25 69 1 66 26 17 1 67 26 23 1 68 27 26 2 69 27 70 1 70 28 27 1 71 28 30 1 72 29 28 2 73 30 24 1 74 30 71 1 75 30 72 1