@MOLECULE (3alpha,5beta,7alpha,12alpha)-3,7,12,22-tetrahydroxycholestan-26-oic acid 79 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.8029 -1.1177 -1.8750 O.3 1 UNL1 -0.5637 2 O 2.8543 2.6587 -0.8495 O.3 1 UNL1 -0.5631 3 O 7.5671 0.8476 -1.1743 O.3 1 UNL1 -0.5649 4 O -3.7673 0.1094 -1.5070 O.3 1 UNL1 -0.5591 5 O -9.4126 -0.3233 -1.1768 O.3 1 UNL1 -0.5689 6 O -8.9296 1.5481 -0.0727 O.2 1 UNL1 -0.5108 7 C 0.1833 -0.3717 0.3681 C.3 1 UNL1 -0.0010 8 C 1.0665 0.8817 0.1213 C.3 1 UNL1 -0.1135 9 C 2.5083 0.6977 0.5927 C.3 1 UNL1 -0.1961 10 C 3.1312 -0.4876 -0.1804 C.3 1 UNL1 -0.1272 11 C 4.5951 -0.7920 0.2914 C.3 1 UNL1 0.0623 12 C -1.2101 0.1756 -0.0631 C.3 1 UNL1 -0.1365 13 C 0.7775 -1.4928 -0.5073 C.3 1 UNL1 0.1311 14 C 2.2495 -1.7492 -0.1399 C.3 1 UNL1 -0.3044 15 C 5.2244 0.4811 0.9218 C.3 1 UNL1 -0.1110 16 C 0.2611 2.0300 0.7414 C.3 1 UNL1 -0.2797 17 C 3.3034 1.9963 0.3136 C.3 1 UNL1 0.1512 18 C -1.2108 1.6324 0.4921 C.3 1 UNL1 -0.2832 19 C 4.8098 1.7350 0.1486 C.3 1 UNL1 -0.3403 20 C 5.3771 -1.2432 -0.9632 C.3 1 UNL1 -0.2826 21 C 0.1589 -0.8248 1.8294 C.3 1 UNL1 -0.4561 22 C -2.4485 -0.6104 0.4027 C.3 1 UNL1 -0.1608 23 C 6.7533 0.3965 1.0679 C.3 1 UNL1 -0.3472 24 C 4.6476 -1.8987 1.3581 C.3 1 UNL1 -0.4627 25 C 6.8721 -1.4213 -0.7061 C.3 1 UNL1 -0.3291 26 C 7.4985 -0.1322 -0.1633 C.3 1 UNL1 0.1726 27 C -3.7272 0.1195 -0.0882 C.3 1 UNL1 0.1439 28 C -2.4426 -2.0428 -0.1332 C.3 1 UNL1 -0.4468 29 C -5.0216 -0.5913 0.3325 C.3 1 UNL1 -0.2955 30 C -6.2287 0.3087 0.0514 C.3 1 UNL1 -0.2696 31 C -7.5492 -0.4511 0.2548 C.3 1 UNL1 -0.1551 32 C -7.8520 -0.7072 1.7313 C.3 1 UNL1 -0.4410 33 C -8.6622 0.3991 -0.3025 C.2 1 UNL1 0.6325 34 H -0.1054 -0.9761 -2.2064 H 1 UNL1 0.3126 35 H 2.7320 2.0322 -1.5904 H 1 UNL1 0.3182 36 H 6.6715 1.1287 -1.4529 H 1 UNL1 0.3171 37 H -3.1068 0.7259 -1.8745 H 1 UNL1 0.3107 38 H -10.1570 0.1839 -1.5812 H 1 UNL1 0.3529 39 H 1.0919 1.0495 -0.9915 H 1 UNL1 0.1557 40 H 2.5348 0.4893 1.6843 H 1 UNL1 0.1459 41 H 3.1752 -0.1727 -1.2569 H 1 UNL1 0.1487 42 H -1.2284 0.2182 -1.1780 H 1 UNL1 0.1284 43 H 0.1899 -2.4350 -0.4305 H 1 UNL1 0.1134 44 H 2.2714 -2.2200 0.8598 H 1 UNL1 0.1463 45 H 2.6633 -2.4937 -0.8508 H 1 UNL1 0.1549 46 H 4.8126 0.5784 1.9616 H 1 UNL1 0.1350 47 H 0.5164 2.9955 0.2732 H 1 UNL1 0.1547 48 H 0.4717 2.1408 1.8154 H 1 UNL1 0.1342 49 H 3.1002 2.7560 1.1017 H 1 UNL1 0.1378 50 H -1.7872 1.6981 1.4278 H 1 UNL1 0.1353 51 H -1.6861 2.3213 -0.2219 H 1 UNL1 0.1333 52 H 5.0502 1.6359 -0.9278 H 1 UNL1 0.1472 53 H 5.3811 2.6185 0.4895 H 1 UNL1 0.1542 54 H 5.2335 -0.5095 -1.7809 H 1 UNL1 0.1377 55 H 4.9477 -2.1904 -1.3429 H 1 UNL1 0.1405 56 H -0.2924 -0.0593 2.4720 H 1 UNL1 0.1526 57 H 1.1656 -1.0109 2.2194 H 1 UNL1 0.1483 58 H -0.4187 -1.7463 1.9563 H 1 UNL1 0.1431 59 H -2.4694 -0.6369 1.5175 H 1 UNL1 0.1416 60 H 7.0018 -0.2471 1.9337 H 1 UNL1 0.1415 61 H 7.1546 1.3991 1.3202 H 1 UNL1 0.1546 62 H 3.9646 -1.6885 2.1875 H 1 UNL1 0.1413 63 H 5.6546 -1.9935 1.7809 H 1 UNL1 0.1468 64 H 4.3916 -2.8793 0.9437 H 1 UNL1 0.1458 65 H 7.3836 -1.7059 -1.6472 H 1 UNL1 0.1519 66 H 7.0504 -2.2515 0.0004 H 1 UNL1 0.1425 67 H 8.5809 -0.2821 0.0672 H 1 UNL1 0.1298 68 H -3.7333 1.1775 0.2565 H 1 UNL1 0.1140 69 H -2.5259 -2.0537 -1.2286 H 1 UNL1 0.1606 70 H -3.2873 -2.6215 0.2575 H 1 UNL1 0.1447 71 H -1.5339 -2.5841 0.1485 H 1 UNL1 0.1413 72 H -4.9751 -0.8697 1.3993 H 1 UNL1 0.1404 73 H -5.1194 -1.5366 -0.2404 H 1 UNL1 0.1612 74 H -6.1641 0.6815 -0.9947 H 1 UNL1 0.1655 75 H -6.2053 1.2113 0.6922 H 1 UNL1 0.1526 76 H -7.5075 -1.4272 -0.2959 H 1 UNL1 0.1756 77 H -7.9341 0.2317 2.2960 H 1 UNL1 0.1607 78 H -7.0597 -1.3032 2.1993 H 1 UNL1 0.1531 79 H -8.7937 -1.2549 1.8621 H 1 UNL1 0.1520 @BOND 1 34 1 1 2 1 13 1 3 37 4 1 4 54 20 1 5 65 25 1 6 35 2 1 7 38 5 1 8 4 27 1 9 36 3 1 10 55 20 1 11 41 10 1 12 69 28 1 13 42 12 1 14 5 33 1 15 3 26 1 16 74 30 1 17 39 8 1 18 20 25 1 19 20 11 1 20 52 19 1 21 45 14 1 22 2 17 1 23 25 26 1 24 25 66 1 25 13 43 1 26 13 14 1 27 13 7 1 28 33 6 2 29 33 31 1 30 76 31 1 31 73 29 1 32 51 18 1 33 10 14 1 34 10 11 1 35 10 9 1 36 26 67 1 37 26 23 1 38 14 44 1 39 28 71 1 40 28 70 1 41 28 22 1 42 27 68 1 43 27 29 1 44 27 22 1 45 12 7 1 46 12 22 1 47 12 18 1 48 30 31 1 49 30 29 1 50 30 75 1 51 8 7 1 52 8 9 1 53 8 16 1 54 19 17 1 55 19 53 1 56 19 15 1 57 31 32 1 58 47 16 1 59 11 15 1 60 11 24 1 61 17 9 1 62 17 49 1 63 29 72 1 64 7 21 1 65 22 59 1 66 18 16 1 67 18 50 1 68 9 40 1 69 16 48 1 70 15 23 1 71 15 46 1 72 64 24 1 73 23 61 1 74 23 60 1 75 24 63 1 76 24 62 1 77 32 79 1 78 32 78 1 79 32 77 1 80 21 58 1 81 21 57 1 82 21 56 1