@MOLECULE 4-{[(5xi,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-3,7-dihydroxy-24-oxocholan-24-yl]amino}benzoic acid 82 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.1059 1.1971 0.6227 O.3 1 UNL1 -0.5738 2 C -5.8449 0.5589 0.5950 C.3 1 UNL1 0.1745 3 C -4.7342 1.5814 0.8529 C.3 1 UNL1 -0.3278 4 C -3.3608 0.9100 0.7789 C.3 1 UNL1 -0.2825 5 C -3.1294 0.1868 -0.5623 C.3 1 UNL1 0.0657 6 C -4.2778 -0.8222 -0.8478 C.3 1 UNL1 -0.1047 7 C -5.6578 -0.1503 -0.7532 C.3 1 UNL1 -0.3446 8 C -4.2375 -2.0285 0.1014 C.3 1 UNL1 -0.3503 9 C -2.8945 -2.7525 -0.0208 C.3 1 UNL1 0.1498 10 C -1.7419 -1.8026 0.3449 C.3 1 UNL1 -0.1875 11 C -1.7654 -0.5692 -0.5739 C.3 1 UNL1 -0.1297 12 C -0.6065 0.3495 -0.1579 C.3 1 UNL1 -0.2754 13 C 0.7337 -0.3709 -0.3135 C.3 1 UNL1 -0.2981 14 C 0.8304 -1.6417 0.5402 C.3 1 UNL1 0.0649 15 C -0.4047 -2.5545 0.2838 C.3 1 UNL1 -0.1229 16 C -0.0892 -3.2512 -1.0602 C.3 1 UNL1 -0.2784 17 C 1.4487 -3.2395 -1.2082 C.3 1 UNL1 -0.2774 18 C 1.9867 -2.5869 0.0812 C.3 1 UNL1 -0.1497 19 C 3.4051 -1.9909 0.0071 C.3 1 UNL1 -0.0954 20 C 3.6837 -1.1270 -1.2354 C.3 1 UNL1 -0.2779 21 C 5.0684 -0.4633 -1.2305 C.3 1 UNL1 -0.3522 22 C 5.5194 0.0262 0.1165 C.2 1 UNL1 0.6052 23 O 6.5076 -0.4188 0.6631 O.2 1 UNL1 -0.5043 24 N 4.8420 1.0155 0.8553 N.am 1 UNL1 -0.5946 25 C 3.6743 1.7224 0.5376 C.ar 1 UNL1 0.2822 26 C 2.8132 2.0621 1.6033 C.ar 1 UNL1 -0.2746 27 C 1.6443 2.7628 1.3500 C.ar 1 UNL1 -0.0094 28 C 1.3330 3.1569 0.0453 C.ar 1 UNL1 -0.2471 29 C 2.1931 2.8438 -1.0069 C.ar 1 UNL1 -0.0467 30 C 3.3644 2.1351 -0.7688 C.ar 1 UNL1 -0.2658 31 C 0.0595 3.8621 -0.1915 C.2 1 UNL1 0.6339 32 O -1.0008 3.6133 0.3141 O.2 1 UNL1 -0.4316 33 O 0.0967 4.8953 -1.0829 O.3 1 UNL1 -0.5434 34 C 4.4246 -3.1395 0.0733 C.3 1 UNL1 -0.4559 35 C 0.9746 -1.2847 2.0201 C.3 1 UNL1 -0.4670 36 O -2.8860 -3.8843 0.8250 O.3 1 UNL1 -0.5636 37 C -3.0892 1.2231 -1.7039 C.3 1 UNL1 -0.4669 38 H -7.1641 1.9074 -0.0405 H 1 UNL1 0.3119 39 H -5.9425 -0.1665 1.4340 H 1 UNL1 0.1366 40 H -4.8789 2.0509 1.8441 H 1 UNL1 0.1475 41 H -4.7945 2.4113 0.1246 H 1 UNL1 0.1454 42 H -3.2435 0.1982 1.6155 H 1 UNL1 0.1342 43 H -2.5789 1.6857 0.9245 H 1 UNL1 0.1584 44 H -4.1462 -1.1976 -1.8928 H 1 UNL1 0.1335 45 H -5.7897 0.5691 -1.5813 H 1 UNL1 0.1419 46 H -6.4604 -0.8998 -0.8886 H 1 UNL1 0.1496 47 H -5.0597 -2.7313 -0.1337 H 1 UNL1 0.1544 48 H -4.4081 -1.7113 1.1457 H 1 UNL1 0.1470 49 H -2.7603 -3.2139 -1.0237 H 1 UNL1 0.1414 50 H -1.8852 -1.4566 1.3987 H 1 UNL1 0.1415 51 H -1.5861 -0.9110 -1.6228 H 1 UNL1 0.1372 52 H -0.7330 0.6931 0.8856 H 1 UNL1 0.1448 53 H -0.6060 1.2677 -0.7754 H 1 UNL1 0.1381 54 H 1.5513 0.3212 -0.0397 H 1 UNL1 0.1353 55 H 0.8759 -0.6313 -1.3807 H 1 UNL1 0.1406 56 H -0.4356 -3.3429 1.0768 H 1 UNL1 0.1435 57 H -0.5642 -2.7269 -1.9035 H 1 UNL1 0.1345 58 H -0.4874 -4.2785 -1.0652 H 1 UNL1 0.1426 59 H 1.7464 -2.6774 -2.1056 H 1 UNL1 0.1299 60 H 1.8522 -4.2556 -1.3333 H 1 UNL1 0.1336 61 H 2.0398 -3.3965 0.8598 H 1 UNL1 0.1439 62 H 3.5322 -1.3519 0.9174 H 1 UNL1 0.1356 63 H 2.9066 -0.3473 -1.3371 H 1 UNL1 0.1507 64 H 3.5945 -1.7525 -2.1469 H 1 UNL1 0.1511 65 H 5.1046 0.3561 -1.9761 H 1 UNL1 0.1624 66 H 5.8268 -1.2056 -1.5820 H 1 UNL1 0.1872 67 H 5.2098 1.1568 1.8039 H 1 UNL1 0.3283 68 H 3.0550 1.7565 2.6194 H 1 UNL1 0.1706 69 H 0.9566 3.0001 2.1675 H 1 UNL1 0.1701 70 H 1.9452 3.1420 -2.0281 H 1 UNL1 0.1556 71 H 4.0421 1.9196 -1.5910 H 1 UNL1 0.1702 72 H 0.9938 5.1498 -1.3862 H 1 UNL1 0.3405 73 H 4.3724 -3.7725 -0.8179 H 1 UNL1 0.1442 74 H 4.2529 -3.7800 0.9455 H 1 UNL1 0.1454 75 H 5.4510 -2.7606 0.1585 H 1 UNL1 0.1567 76 H 1.8643 -0.6705 2.1958 H 1 UNL1 0.1404 77 H 1.0600 -2.1786 2.6467 H 1 UNL1 0.1449 78 H 0.1085 -0.7146 2.3752 H 1 UNL1 0.1513 79 H -2.9799 -3.6300 1.7611 H 1 UNL1 0.3103 80 H -2.3727 2.0257 -1.4858 H 1 UNL1 0.1562 81 H -4.0600 1.7075 -1.8456 H 1 UNL1 0.1459 82 H -2.8042 0.7687 -2.6563 H 1 UNL1 0.1382 @BOND 1 82 37 1 2 64 20 1 3 59 17 1 4 70 29 1 5 65 21 1 6 57 16 1 7 44 6 1 8 81 37 1 9 37 80 1 10 37 5 1 11 51 11 1 12 71 30 1 13 66 21 1 14 45 7 1 15 72 33 1 16 55 13 1 17 63 20 1 18 60 17 1 19 20 21 1 20 20 19 1 21 21 22 1 22 17 16 1 23 17 18 1 24 33 31 1 25 58 16 1 26 16 15 1 27 49 9 1 28 29 30 ar 29 29 28 ar 30 46 7 1 31 6 7 1 32 6 5 1 33 6 8 1 34 73 34 1 35 53 12 1 36 30 25 ar 37 7 2 1 38 11 5 1 39 11 12 1 40 11 10 1 41 5 4 1 42 13 12 1 43 13 54 1 44 13 14 1 45 31 28 1 46 31 32 2 47 12 52 1 48 47 8 1 49 38 1 1 50 9 8 1 51 9 10 1 52 9 36 1 53 19 34 1 54 19 18 1 55 19 62 1 56 28 27 ar 57 34 75 1 58 34 74 1 59 18 14 1 60 18 61 1 61 8 48 1 62 22 23 2 63 22 24 am 64 41 3 1 65 15 10 1 66 15 14 1 67 15 56 1 68 10 50 1 69 25 24 1 70 25 26 ar 71 14 35 1 72 2 1 1 73 2 3 1 74 2 39 1 75 4 3 1 76 4 43 1 77 4 42 1 78 36 79 1 79 3 40 1 80 24 67 1 81 27 26 ar 82 27 69 1 83 26 68 1 84 35 76 1 85 35 78 1 86 35 77 1