@MOLECULE (7alpha)-7-hydroxy-3-oxocholest-4-en-26-oic acid 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1123 2.3120 0.9150 O.3 1 UNL1111111111 -0.5551 2 O 7.3821 1.7669 -1.4340 O.2 1 UNL1111111111 -0.4715 3 O -5.0993 2.5595 -1.5162 O.3 1 UNL1111111111 -0.5735 4 O -5.8295 2.5524 0.5853 O.2 1 UNL1111111111 -0.5099 5 C -0.2455 -1.3604 0.2822 C.3 1 UNL1111111111 0.0755 6 C 0.3241 -0.0436 0.8948 C.3 1 UNL1111111111 -0.1417 7 C 1.8397 -0.1152 1.0608 C.3 1 UNL1111111111 -0.1968 8 C 2.4765 -0.2894 -0.3367 C.3 1 UNL1111111111 -0.1174 9 C -1.7736 -1.0651 0.3685 C.3 1 UNL1111111111 -0.1440 10 C 0.3290 -1.4573 -1.1367 C.3 1 UNL1111111111 -0.2990 11 C -0.5322 0.1762 2.1491 C.3 1 UNL1111111111 -0.2849 12 C 4.0274 -0.4089 -0.2358 C.3 1 UNL1111111111 0.0357 13 C 1.8664 -1.4863 -1.0918 C.3 1 UNL1111111111 -0.2803 14 C -1.9272 -0.3550 1.7454 C.3 1 UNL1111111111 -0.2765 15 C 2.3802 1.1697 1.7085 C.3 1 UNL1111111111 0.1529 16 C -2.7209 -2.2699 0.2399 C.3 1 UNL1111111111 -0.0923 17 C 0.1129 -2.6103 1.0926 C.3 1 UNL1111111111 -0.4584 18 C 4.5802 0.7732 0.5335 C.2 1 UNL1111111111 0.1323 19 C 3.9087 1.1381 1.8211 C.3 1 UNL1111111111 -0.3340 20 C 4.5901 -0.4211 -1.6799 C.3 1 UNL1111111111 -0.2759 21 C 4.4716 -1.6823 0.5030 C.3 1 UNL1111111111 -0.4537 22 C -4.1910 -1.8601 0.4854 C.3 1 UNL1111111111 -0.2836 23 C -2.5935 -2.9414 -1.1329 C.3 1 UNL1111111111 -0.4534 24 C 6.0998 -0.2042 -1.7295 C.3 1 UNL1111111111 -0.3832 25 C 5.6768 1.4441 0.1476 C.2 1 UNL1111111111 -0.3746 26 C 6.4632 1.0885 -1.0384 C.2 1 UNL1111111111 0.4966 27 C -4.6948 -0.7844 -0.4828 C.3 1 UNL1111111111 -0.2707 28 C -6.1335 -0.3839 -0.1348 C.3 1 UNL1111111111 -0.2783 29 C -6.5908 0.8197 -0.9740 C.3 1 UNL1111111111 -0.1565 30 C -8.0853 1.0860 -0.7952 C.3 1 UNL1111111111 -0.4445 31 C -5.8414 2.0386 -0.5011 C.2 1 UNL1111111111 0.6371 32 H 0.0947 0.7869 0.1767 H 1 UNL1111111111 0.1354 33 H 2.1071 -0.9787 1.7115 H 1 UNL1111111111 0.1505 34 H 2.2551 0.6419 -0.9213 H 1 UNL1111111111 0.1560 35 H -2.0238 -0.3406 -0.4412 H 1 UNL1111111111 0.1375 36 H -0.0403 -2.3638 -1.6485 H 1 UNL1111111111 0.1402 37 H -0.0173 -0.6055 -1.7507 H 1 UNL1111111111 0.1406 38 H -0.1316 -0.3776 3.0127 H 1 UNL1111111111 0.1375 39 H -0.5722 1.2338 2.4481 H 1 UNL1111111111 0.1355 40 H 2.1990 -2.4343 -0.6293 H 1 UNL1111111111 0.1407 41 H 2.2483 -1.5056 -2.1304 H 1 UNL1111111111 0.1372 42 H -2.6613 0.4627 1.6769 H 1 UNL1111111111 0.1404 43 H -2.3076 -1.0505 2.5091 H 1 UNL1111111111 0.1361 44 H 1.9124 1.3415 2.7054 H 1 UNL1111111111 0.1162 45 H -2.4542 -3.0211 1.0241 H 1 UNL1111111111 0.1330 46 H -0.2594 -3.5167 0.6033 H 1 UNL1111111111 0.1437 47 H -0.3193 -2.5725 2.0984 H 1 UNL1111111111 0.1476 48 H 1.1952 -2.7297 1.2084 H 1 UNL1111111111 0.1455 49 H 4.2505 2.1397 2.1711 H 1 UNL1111111111 0.1769 50 H 4.2129 0.4207 2.6116 H 1 UNL1111111111 0.1607 51 H 4.3386 -1.3790 -2.1728 H 1 UNL1111111111 0.1432 52 H 4.0886 0.3696 -2.2748 H 1 UNL1111111111 0.1511 53 H 5.5557 -1.6849 0.6695 H 1 UNL1111111111 0.1528 54 H 3.9901 -1.7742 1.4818 H 1 UNL1111111111 0.1452 55 H 4.2289 -2.5841 -0.0688 H 1 UNL1111111111 0.1488 56 H -4.8316 -2.7597 0.4084 H 1 UNL1111111111 0.1353 57 H -4.3039 -1.5048 1.5275 H 1 UNL1111111111 0.1387 58 H -3.3930 -3.6732 -1.2927 H 1 UNL1111111111 0.1432 59 H -1.6425 -3.4765 -1.2283 H 1 UNL1111111111 0.1416 60 H -2.6471 -2.2108 -1.9470 H 1 UNL1111111111 0.1466 61 H 6.4604 -0.1916 -2.7779 H 1 UNL1111111111 0.1703 62 H 6.6430 -1.0384 -1.2428 H 1 UNL1111111111 0.1658 63 H 6.0556 2.3056 0.6974 H 1 UNL1111111111 0.1803 64 H 1.1633 2.3661 0.6895 H 1 UNL1111111111 0.3143 65 H -4.0336 0.1034 -0.4418 H 1 UNL1111111111 0.1459 66 H -4.6400 -1.1515 -1.5246 H 1 UNL1111111111 0.1419 67 H -6.2169 -0.1443 0.9451 H 1 UNL1111111111 0.1576 68 H -6.8154 -1.2382 -0.3049 H 1 UNL1111111111 0.1465 69 H -6.3700 0.6292 -2.0562 H 1 UNL1111111111 0.1740 70 H -8.6822 0.2187 -1.1013 H 1 UNL1111111111 0.1541 71 H -8.3345 1.3052 0.2528 H 1 UNL1111111111 0.1639 72 H -8.4201 1.9406 -1.3964 H 1 UNL1111111111 0.1539 73 H -4.5951 3.3713 -1.2685 H 1 UNL1111111111 0.3531 @BOND 1 1 15 1 2 1 64 1 3 2 26 2 4 3 31 1 5 3 73 1 6 4 31 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 17 1 11 6 7 1 12 6 11 1 13 6 32 1 14 7 8 1 15 7 15 1 16 7 33 1 17 8 12 1 18 8 13 1 19 8 34 1 20 9 14 1 21 9 16 1 22 9 35 1 23 10 13 1 24 10 36 1 25 10 37 1 26 11 14 1 27 11 38 1 28 11 39 1 29 12 18 1 30 12 20 1 31 12 21 1 32 13 40 1 33 13 41 1 34 14 42 1 35 14 43 1 36 15 19 1 37 15 44 1 38 16 22 1 39 16 23 1 40 16 45 1 41 17 46 1 42 17 47 1 43 17 48 1 44 18 19 1 45 18 25 2 46 19 49 1 47 19 50 1 48 20 24 1 49 20 51 1 50 20 52 1 51 21 53 1 52 21 54 1 53 21 55 1 54 22 27 1 55 22 56 1 56 22 57 1 57 23 58 1 58 23 59 1 59 23 60 1 60 24 26 1 61 24 61 1 62 24 62 1 63 25 26 1 64 25 63 1 65 27 28 1 66 27 65 1 67 27 66 1 68 28 29 1 69 28 67 1 70 28 68 1 71 29 30 1 72 29 31 1 73 29 69 1 74 30 70 1 75 30 71 1 76 30 72 1