@MOLECULE n-[(5xi,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-3,12-dihydroxy-24-oxocholan-24-yl]tyrosine 89 93 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5191 -1.9927 -1.8150 O.3 1 UNL1111 -0.5733 2 O 8.0234 2.6060 0.2172 O.3 1 UNL1111 -0.5710 3 O -3.8306 -0.3989 1.3354 O.2 1 UNL1111 -0.5189 4 O -6.5797 -3.3632 -0.9878 O.3 1 UNL1111 -0.5728 5 OXT -7.0265 -3.5101 1.1927 O.2 1 UNL1111 -0.4842 6 OH -5.8107 4.8643 0.0968 O.3 1 UNL1111 -0.4723 7 N -4.8882 -1.3235 -0.4339 N.am 1 UNL1111 -0.6240 8 C 1.7181 -1.1407 0.3866 C.3 1 UNL1111 0.0351 9 C 2.7123 -0.7678 1.5288 C.3 1 UNL1111 -0.1369 10 C 4.0750 -0.2182 1.0472 C.3 1 UNL1111 -0.1255 11 C 4.7039 -1.0855 -0.0608 C.3 1 UNL1111 -0.1353 12 C 6.0944 -0.5539 -0.5285 C.3 1 UNL1111 0.0709 13 C 1.1428 0.2393 -0.0414 C.3 1 UNL1111 -0.1142 14 C 2.4479 -1.8936 -0.7454 C.3 1 UNL1111 0.1356 15 C 3.7156 -1.1859 -1.2296 C.3 1 UNL1111 -0.3549 16 C 7.0223 -0.3902 0.7046 C.3 1 UNL1111 -0.1132 17 C 1.9542 0.3388 2.2974 C.3 1 UNL1111 -0.2772 18 C 5.0390 -0.1630 2.2451 C.3 1 UNL1111 -0.2854 19 C 1.1120 1.0900 1.2500 C.3 1 UNL1111 -0.2832 20 C 6.3698 0.4514 1.8140 C.3 1 UNL1111 -0.2748 21 C 5.9653 0.7877 -1.2724 C.3 1 UNL1111 -0.2803 22 C 0.6559 -2.0974 0.9412 C.3 1 UNL1111 -0.4565 23 C -0.1817 0.2134 -0.8299 C.3 1 UNL1111 -0.0979 24 C 8.3867 0.2090 0.3226 C.3 1 UNL1111 -0.3513 25 C 6.7072 -1.6172 -1.4640 C.3 1 UNL1111 -0.4669 26 C 7.3215 1.3405 -1.7159 C.3 1 UNL1111 -0.3311 27 C 8.3180 1.4647 -0.5575 C.3 1 UNL1111 0.1729 28 C -1.4475 0.1110 0.0384 C.3 1 UNL1111 -0.2636 29 C -0.2683 1.4776 -1.7035 C.3 1 UNL1111 -0.4537 30 C -2.5599 -0.6372 -0.7062 C.3 1 UNL1111 -0.3596 31 C -3.7777 -0.7451 0.1765 C.2 0 ACE0 0.6020 32 CA -6.1538 -1.4039 0.2776 C.3 1 UNL1 0.0440 33 CB -7.2542 -0.5397 -0.3840 C.3 1 UNL1 -0.3074 34 C -6.6280 -2.8542 0.2716 C.2 1 UNL1 0.6008 35 CG -6.8860 0.9075 -0.2914 C.ar 1 UNL1 -0.0598 36 CD1 -7.1544 1.6205 0.8842 C.ar 1 UNL1 -0.0894 37 CD2 -6.2486 1.5372 -1.3606 C.ar 1 UNL1 -0.0904 38 CE1 -6.7864 2.9531 0.9986 C.ar 1 UNL1 -0.2328 39 CE2 -5.8649 2.8736 -1.2690 C.ar 1 UNL1 -0.3076 40 CZ -6.1411 3.5590 -0.0863 C.ar 1 UNL1 0.2869 41 H 2.8895 -1.6523 2.1738 H 1 UNL1 0.1342 42 H 3.9191 0.8121 0.6491 H 1 UNL1 0.1438 43 H 4.8692 -2.1096 0.3566 H 1 UNL1 0.1385 44 H 1.9064 0.6936 -0.7253 H 1 UNL1 0.1362 45 H 2.6847 -2.9354 -0.4230 H 1 UNL1 0.1147 46 H 3.4624 -0.1839 -1.6244 H 1 UNL1 0.1570 47 H 4.1582 -1.7394 -2.0764 H 1 UNL1 0.1417 48 H 7.2063 -1.4122 1.1232 H 1 UNL1 0.1334 49 H 1.3055 -0.1094 3.0691 H 1 UNL1 0.1364 50 H 2.6347 1.0185 2.8310 H 1 UNL1 0.1354 51 H 4.5995 0.4281 3.0702 H 1 UNL1 0.1404 52 H 5.1992 -1.1772 2.6558 H 1 UNL1 0.1396 53 H 0.0877 1.2519 1.6190 H 1 UNL1 0.1454 54 H 1.5206 2.0941 1.0553 H 1 UNL1 0.1300 55 H 7.0544 0.5234 2.6804 H 1 UNL1 0.1383 56 H 6.2071 1.4929 1.4737 H 1 UNL1 0.1295 57 H 5.4523 1.5248 -0.6259 H 1 UNL1 0.1396 58 H 5.3171 0.6685 -2.1615 H 1 UNL1 0.1384 59 H -0.0520 -2.3880 0.1534 H 1 UNL1 0.1597 60 H 1.1014 -3.0163 1.3347 H 1 UNL1 0.1375 61 H 0.0826 -1.6376 1.7548 H 1 UNL1 0.1537 62 H -0.1397 -0.6774 -1.5090 H 1 UNL1 0.1626 63 H 8.9513 0.4578 1.2442 H 1 UNL1 0.1552 64 H 8.9930 -0.5575 -0.1961 H 1 UNL1 0.1430 65 H 7.7462 -1.3815 -1.7156 H 1 UNL1 0.1470 66 H 6.1603 -1.6847 -2.4096 H 1 UNL1 0.1438 67 H 6.7021 -2.6092 -1.0020 H 1 UNL1 0.1422 68 H 7.1838 2.3396 -2.1767 H 1 UNL1 0.1521 69 H 7.7526 0.7004 -2.5074 H 1 UNL1 0.1435 70 H 9.3357 1.7244 -0.9404 H 1 UNL1 0.1309 71 H 1.9361 -2.3927 -2.5985 H 1 UNL1 0.3101 72 H -1.8041 1.1162 0.3365 H 1 UNL1 0.1511 73 H -1.2340 -0.4057 0.9957 H 1 UNL1 0.1628 74 H -0.2032 2.3858 -1.0952 H 1 UNL1 0.1433 75 H 0.5426 1.5085 -2.4383 H 1 UNL1 0.1380 76 H -1.2119 1.5136 -2.2564 H 1 UNL1 0.1381 77 H -2.2095 -1.6510 -0.9944 H 1 UNL1 0.1717 78 H -2.8022 -0.1139 -1.6520 H 1 UNL1 0.1624 79 H 7.1379 2.5299 0.6321 H 1 UNL1 0.3162 80 H -4.8983 -1.5828 -1.4068 H 1 UNL1 0.3198 81 HA -6.0059 -1.0785 1.3539 H 1 UNL1 0.2108 82 HB1 -7.4023 -0.8511 -1.4389 H 1 UNL1 0.1631 83 HB2 -8.2285 -0.7304 0.1135 H 1 UNL1 0.1640 84 H -6.8555 -4.3103 -1.0457 H 1 UNL1 0.3571 85 HD1 -7.6477 1.1230 1.7197 H 1 UNL1 0.1575 86 HD2 -6.0433 0.9833 -2.2752 H 1 UNL1 0.1471 87 HE1 -6.9783 3.5258 1.9025 H 1 UNL1 0.1763 88 HE2 -5.3641 3.3627 -2.0960 H 1 UNL1 0.1586 89 HH -5.3387 5.2440 -0.6818 H 1 UNL1 0.3259 @BOND 1 1 14 1 2 1 71 1 3 2 27 1 4 2 79 1 5 3 31 2 6 4 34 1 7 4 84 1 8 5 34 2 9 6 40 1 10 6 89 1 11 7 31 am 12 7 32 1 13 7 80 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 22 1 18 9 10 1 19 9 17 1 20 9 41 1 21 10 11 1 22 10 18 1 23 10 42 1 24 11 12 1 25 11 15 1 26 11 43 1 27 12 16 1 28 12 21 1 29 12 25 1 30 13 19 1 31 13 23 1 32 13 44 1 33 14 15 1 34 14 45 1 35 15 46 1 36 15 47 1 37 16 20 1 38 16 24 1 39 16 48 1 40 17 19 1 41 17 49 1 42 17 50 1 43 18 20 1 44 18 51 1 45 18 52 1 46 19 53 1 47 19 54 1 48 20 55 1 49 20 56 1 50 21 26 1 51 21 57 1 52 21 58 1 53 22 59 1 54 22 60 1 55 22 61 1 56 23 28 1 57 23 29 1 58 23 62 1 59 24 27 1 60 24 63 1 61 24 64 1 62 25 65 1 63 25 66 1 64 25 67 1 65 26 27 1 66 26 68 1 67 26 69 1 68 27 70 1 69 28 30 1 70 28 72 1 71 28 73 1 72 29 74 1 73 29 75 1 74 29 76 1 75 30 31 1 76 30 77 1 77 30 78 1 78 32 33 1 79 32 34 1 80 32 81 1 81 33 35 1 82 33 82 1 83 33 83 1 84 35 36 ar 85 35 37 ar 86 36 38 ar 87 36 85 1 88 37 39 ar 89 37 86 1 90 38 40 ar 91 38 87 1 92 39 40 ar 93 39 88 1