@MOLECULE (7alpha,12alpha)-7,12-dihydroxycholest-4-en-3-one 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6339 -0.0589 1.8128 O.3 1 UNL1111111111 -0.5573 2 O 1.8392 -2.1644 -1.3934 O.3 1 UNL1111111111 -0.5525 3 O 6.9388 -1.7093 1.3741 O.2 1 UNL1111111111 -0.4558 4 C -0.7716 1.1224 -0.3209 C.3 1 UNL1111111111 0.0009 5 C -0.0399 -0.0252 -1.0758 C.3 1 UNL1111111111 -0.1270 6 C 1.4642 0.2216 -1.1500 C.3 1 UNL1111111111 -0.1953 7 C 2.0207 0.2490 0.2916 C.3 1 UNL1111111111 -0.1187 8 C -2.2519 0.6900 -0.5151 C.3 1 UNL1111111111 -0.1295 9 C -0.2575 1.1152 1.1307 C.3 1 UNL1111111111 0.1371 10 C -0.8239 -0.1507 -2.3891 C.3 1 UNL1111111111 -0.2792 11 C 3.5614 0.4908 0.2994 C.3 1 UNL1111111111 0.0366 12 C 1.2779 1.2727 1.1683 C.3 1 UNL1111111111 -0.3464 13 C -2.2830 0.1515 -1.9764 C.3 1 UNL1111111111 -0.2786 14 C 2.1467 -0.9050 -1.9448 C.3 1 UNL1111111111 0.1592 15 C -3.3268 1.7656 -0.2823 C.3 1 UNL1111111111 -0.0923 16 C -0.5180 2.5041 -0.9303 C.3 1 UNL1111111111 -0.4571 17 C 4.2415 -0.5084 -0.6153 C.2 1 UNL1111111111 0.0924 18 C 3.6647 -0.6885 -1.9845 C.3 1 UNL1111111111 -0.3749 19 C 4.0538 0.3131 1.7574 C.3 1 UNL1111111111 -0.2764 20 C 3.9318 1.8941 -0.2043 C.3 1 UNL1111111111 -0.4511 21 C -4.7357 1.2215 -0.6124 C.3 1 UNL1111111111 -0.2890 22 C -3.2965 2.2846 1.1609 C.3 1 UNL1111111111 -0.4532 23 C 5.5699 0.1691 1.8581 C.3 1 UNL1111111111 -0.3821 24 C 5.3487 -1.1804 -0.2698 C.2 1 UNL1111111111 -0.3615 25 C 6.0352 -0.9931 1.0172 C.2 1 UNL1111111111 0.4883 26 C -5.1281 0.0027 0.2313 C.3 1 UNL1111111111 -0.2606 27 C -6.5548 -0.4489 -0.1024 C.3 1 UNL1111111111 -0.2888 28 C -6.9856 -1.7211 0.6546 C.3 1 UNL1111111111 -0.0601 29 C -6.9492 -1.5105 2.1727 C.3 1 UNL1111111111 -0.4536 30 C -6.1195 -2.9249 0.2643 C.3 1 UNL1111111111 -0.4520 31 H -0.1949 -0.9877 -0.5167 H 1 UNL1111111111 0.1474 32 H 1.6679 1.1900 -1.6597 H 1 UNL1111111111 0.1498 33 H 1.8431 -0.7627 0.7404 H 1 UNL1111111111 0.1392 34 H -2.4508 -0.1526 0.1911 H 1 UNL1111111111 0.1526 35 H -0.7477 1.9001 1.7504 H 1 UNL1111111111 0.1436 36 H -0.7245 -1.1550 -2.8282 H 1 UNL1111111111 0.1436 37 H -0.4661 0.5624 -3.1466 H 1 UNL1111111111 0.1319 38 H 1.6013 1.1661 2.2230 H 1 UNL1111111111 0.1562 39 H 1.5407 2.3028 0.8685 H 1 UNL1111111111 0.1492 40 H -2.7306 0.8881 -2.6604 H 1 UNL1111111111 0.1341 41 H -2.9089 -0.7519 -2.0365 H 1 UNL1111111111 0.1381 42 H 1.7186 -0.9913 -2.9707 H 1 UNL1111111111 0.1446 43 H -3.1352 2.6244 -0.9711 H 1 UNL1111111111 0.1281 44 H -1.0086 3.2916 -0.3474 H 1 UNL1111111111 0.1461 45 H 0.5472 2.7495 -0.9805 H 1 UNL1111111111 0.1420 46 H -0.9108 2.5610 -1.9528 H 1 UNL1111111111 0.1531 47 H 3.9045 0.2009 -2.6051 H 1 UNL1111111111 0.1692 48 H 4.1358 -1.5455 -2.5136 H 1 UNL1111111111 0.1732 49 H 3.5724 -0.5785 2.2083 H 1 UNL1111111111 0.1500 50 H 3.7232 1.1735 2.3709 H 1 UNL1111111111 0.1488 51 H 3.6047 2.6723 0.4939 H 1 UNL1111111111 0.1513 52 H 5.0174 1.9995 -0.3200 H 1 UNL1111111111 0.1523 53 H 3.4766 2.1134 -1.1760 H 1 UNL1111111111 0.1472 54 H -5.4757 2.0306 -0.4625 H 1 UNL1111111111 0.1341 55 H -4.7928 0.9638 -1.6861 H 1 UNL1111111111 0.1329 56 H -0.3150 -0.8578 1.3452 H 1 UNL1111111111 0.3148 57 H -3.1750 1.4631 1.8791 H 1 UNL1111111111 0.1585 58 H -4.2229 2.8097 1.4165 H 1 UNL1111111111 0.1433 59 H -2.4717 2.9858 1.3192 H 1 UNL1111111111 0.1349 60 H 5.8819 0.0290 2.9135 H 1 UNL1111111111 0.1735 61 H 6.0853 1.0909 1.5217 H 1 UNL1111111111 0.1678 62 H 5.8253 -1.9056 -0.9317 H 1 UNL1111111111 0.1804 63 H 2.3737 -2.3473 -0.5943 H 1 UNL1111111111 0.3188 64 H -4.4188 -0.8275 0.0538 H 1 UNL1111111111 0.1408 65 H -5.0476 0.2447 1.3074 H 1 UNL1111111111 0.1425 66 H -6.6429 -0.6290 -1.1906 H 1 UNL1111111111 0.1331 67 H -7.2650 0.3675 0.1271 H 1 UNL1111111111 0.1320 68 H -8.0424 -1.9425 0.3591 H 1 UNL1111111111 0.1222 69 H -5.9243 -1.3772 2.5367 H 1 UNL1111111111 0.1488 70 H -7.3737 -2.3707 2.7008 H 1 UNL1111111111 0.1399 71 H -7.5215 -0.6244 2.4656 H 1 UNL1111111111 0.1403 72 H -5.0854 -2.8061 0.6063 H 1 UNL1111111111 0.1487 73 H -6.5056 -3.8485 0.7081 H 1 UNL1111111111 0.1393 74 H -6.0952 -3.0624 -0.8217 H 1 UNL1111111111 0.1405 @BOND 1 1 9 1 2 1 56 1 3 2 14 1 4 2 63 1 5 3 25 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 16 1 10 5 6 1 11 5 10 1 12 5 31 1 13 6 7 1 14 6 14 1 15 6 32 1 16 7 11 1 17 7 12 1 18 7 33 1 19 8 13 1 20 8 15 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 13 1 25 10 36 1 26 10 37 1 27 11 17 1 28 11 19 1 29 11 20 1 30 12 38 1 31 12 39 1 32 13 40 1 33 13 41 1 34 14 18 1 35 14 42 1 36 15 21 1 37 15 22 1 38 15 43 1 39 16 44 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 24 2 44 18 47 1 45 18 48 1 46 19 23 1 47 19 49 1 48 19 50 1 49 20 51 1 50 20 52 1 51 20 53 1 52 21 26 1 53 21 54 1 54 21 55 1 55 22 57 1 56 22 58 1 57 22 59 1 58 23 25 1 59 23 60 1 60 23 61 1 61 24 25 1 62 24 62 1 63 26 27 1 64 26 64 1 65 26 65 1 66 27 28 1 67 27 66 1 68 27 67 1 69 28 29 1 70 28 30 1 71 28 68 1 72 29 69 1 73 29 70 1 74 29 71 1 75 30 72 1 76 30 73 1 77 30 74 1