@MOLECULE (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-n-(2-{[2-(1h-imidazol-5-yl)ethyl]amino}-2-oxoethyl)cholan-24-amide 90 94 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8583 1.1100 1.7838 O.3 1 UNL1111111111 -0.5697 2 O 3.9986 -2.4343 -0.5879 O.3 1 UNL1111111111 -0.5605 3 O 7.6786 -2.6136 2.5249 O.3 1 UNL1111111111 -0.5723 4 O -4.1758 2.2325 0.2912 O.2 1 UNL1111111111 -0.5465 5 O -5.0033 -1.7837 0.7662 O.2 1 UNL1111111111 -0.5279 6 N -4.0503 0.5351 1.7835 N.am 1 UNL1111111111 -0.5828 7 N -7.1857 -1.3387 1.1812 N.am 1 UNL1111111111 -0.5987 8 N -9.1693 0.0092 -1.4610 N.ar 1 UNL1111111111 -0.3688 9 N -11.1324 -0.0460 -0.3689 N.ar 1 UNL1111111111 -0.3646 10 C 2.3762 1.4435 -0.5070 C.3 1 UNL1111111111 0.0276 11 C 2.7245 -0.0421 -0.7994 C.3 1 UNL1111111111 -0.1266 12 C 4.1610 -0.1917 -1.2955 C.3 1 UNL1111111111 -0.1555 13 C 5.0991 0.2461 -0.1431 C.3 1 UNL1111111111 -0.1144 14 C 6.5855 0.1036 -0.5671 C.3 1 UNL1111111111 0.0647 15 C 0.8530 1.3170 -0.2073 C.3 1 UNL1111111111 -0.1238 16 C 3.2683 1.8852 0.6688 C.3 1 UNL1111111111 0.1360 17 C 4.7626 1.6690 0.3465 C.3 1 UNL1111111111 -0.3508 18 C 6.8785 -1.3772 -0.9515 C.3 1 UNL1111111111 -0.0974 19 C 1.5968 -0.5251 -1.7207 C.3 1 UNL1111111111 -0.2821 20 C 4.4366 -1.6532 -1.6882 C.3 1 UNL1111111111 0.1508 21 C 0.3685 0.3055 -1.2882 C.3 1 UNL1111111111 -0.2742 22 C 5.9125 -1.8880 -2.0325 C.3 1 UNL1111111111 -0.3559 23 C 7.5573 0.5132 0.5701 C.3 1 UNL1111111111 -0.2972 24 C 2.6278 2.3890 -1.6883 C.3 1 UNL1111111111 -0.4649 25 C 0.0422 2.6225 -0.2313 C.3 1 UNL1111111111 -0.0959 26 C 6.8279 -2.3028 0.2747 C.3 1 UNL1111111111 -0.3640 27 C 6.9236 1.0053 -1.7703 C.3 1 UNL1111111111 -0.4692 28 C 7.4921 -0.4056 1.7858 C.3 1 UNL1111111111 -0.3000 29 C 7.8193 -1.8368 1.3439 C.3 1 UNL1111111111 0.1679 30 C -1.4781 2.3642 -0.2430 C.3 1 UNL1111111111 -0.2655 31 C 0.4069 3.5238 0.9575 C.3 1 UNL1111111111 -0.4516 32 C -1.9650 1.4772 0.9054 C.3 1 UNL1111111111 -0.3513 33 C -3.4751 1.4603 0.9142 C.2 1 UNL1111111111 0.5949 34 C -5.4947 0.3465 1.7850 C.3 1 UNL1111111111 -0.1591 35 C -5.8450 -1.0092 1.1702 C.2 1 UNL1111111111 0.5471 36 C -7.6418 -2.5614 0.5172 C.3 1 UNL1111111111 -0.0532 37 C -8.1810 -2.2487 -0.9011 C.3 1 UNL1111111111 -0.3074 38 C -9.2546 -1.2404 -0.8393 C.ar 1 UNL1111111111 0.0052 39 C -10.4824 -1.2535 -0.1719 C.ar 1 UNL1111111111 -0.1016 40 C -10.3399 0.7065 -1.1450 C.ar 1 UNL1111111111 0.0707 41 H 2.6351 -0.6138 0.1679 H 1 UNL1111111111 0.1795 42 H 4.3270 0.4461 -2.1941 H 1 UNL1111111111 0.1402 43 H 4.9211 -0.4584 0.7120 H 1 UNL1111111111 0.1637 44 H 0.7470 0.8555 0.8051 H 1 UNL1111111111 0.1588 45 H 3.0797 2.9455 0.9524 H 1 UNL1111111111 0.1157 46 H 5.0727 2.4112 -0.4141 H 1 UNL1111111111 0.1495 47 H 5.3609 1.8959 1.2517 H 1 UNL1111111111 0.1415 48 H 7.9134 -1.4201 -1.3745 H 1 UNL1111111111 0.1291 49 H 1.8386 -0.3566 -2.7816 H 1 UNL1111111111 0.1263 50 H 1.4187 -1.6054 -1.5979 H 1 UNL1111111111 0.1432 51 H 3.7932 -1.9593 -2.5468 H 1 UNL1111111111 0.1149 52 H -0.4263 -0.3420 -0.8897 H 1 UNL1111111111 0.1344 53 H -0.0619 0.8295 -2.1544 H 1 UNL1111111111 0.1318 54 H 6.0914 -2.9638 -2.2213 H 1 UNL1111111111 0.1408 55 H 6.1408 -1.3839 -2.9935 H 1 UNL1111111111 0.1492 56 H 8.5920 0.5176 0.1732 H 1 UNL1111111111 0.1384 57 H 7.3587 1.5550 0.8767 H 1 UNL1111111111 0.1398 58 H 2.0095 2.1098 -2.5495 H 1 UNL1111111111 0.1534 59 H 3.6679 2.3777 -2.0232 H 1 UNL1111111111 0.1423 60 H 2.3857 3.4260 -1.4263 H 1 UNL1111111111 0.1432 61 H 0.2745 3.1756 -1.1755 H 1 UNL1111111111 0.1317 62 H 5.8041 -2.2966 0.7103 H 1 UNL1111111111 0.1831 63 H 7.0379 -3.3435 -0.0222 H 1 UNL1111111111 0.1313 64 H 6.2538 0.8268 -2.6167 H 1 UNL1111111111 0.1464 65 H 6.8436 2.0656 -1.5105 H 1 UNL1111111111 0.1448 66 H 7.9444 0.8321 -2.1256 H 1 UNL1111111111 0.1421 67 H 6.4904 -0.3793 2.2598 H 1 UNL1111111111 0.1574 68 H 8.1972 -0.0787 2.5729 H 1 UNL1111111111 0.1501 69 H 8.8764 -1.9334 1.0107 H 1 UNL1111111111 0.1104 70 H 3.5842 1.0038 2.4276 H 1 UNL1111111111 0.3154 71 H -2.0130 3.3371 -0.2070 H 1 UNL1111111111 0.1570 72 H -1.7780 1.9189 -1.2126 H 1 UNL1111111111 0.1443 73 H 4.4254 -3.3110 -0.5843 H 1 UNL1111111111 0.3093 74 H 0.3918 2.9702 1.9023 H 1 UNL1111111111 0.1516 75 H 1.4142 3.9408 0.8438 H 1 UNL1111111111 0.1367 76 H -0.2867 4.3645 1.0499 H 1 UNL1111111111 0.1417 77 H 7.6570 -3.5628 2.3204 H 1 UNL1111111111 0.3122 78 H -1.5559 0.4519 0.8004 H 1 UNL1111111111 0.1704 79 H -1.5877 1.8627 1.8772 H 1 UNL1111111111 0.1763 80 H -3.5107 -0.2537 2.1284 H 1 UNL1111111111 0.3197 81 H -6.0004 1.1706 1.2189 H 1 UNL1111111111 0.1922 82 H -5.8681 0.3918 2.8396 H 1 UNL1111111111 0.1685 83 H -7.9058 -0.6488 1.3444 H 1 UNL1111111111 0.3142 84 H -6.8002 -3.2897 0.4525 H 1 UNL1111111111 0.1742 85 H -8.4363 -3.0340 1.1378 H 1 UNL1111111111 0.1461 86 H -7.3381 -1.9235 -1.5483 H 1 UNL1111111111 0.1671 87 H -8.5526 -3.1883 -1.3651 H 1 UNL1111111111 0.1706 88 H -8.4035 0.3378 -2.0079 H 1 UNL1111111111 0.3189 89 H -10.9329 -2.0258 0.4172 H 1 UNL1111111111 0.1790 90 H -10.5494 1.7031 -1.4898 H 1 UNL1111111111 0.1898 @BOND 1 1 16 1 2 1 70 1 3 2 20 1 4 2 73 1 5 3 29 1 6 3 77 1 7 4 33 2 8 5 35 2 9 6 33 am 10 6 34 1 11 6 80 1 12 7 35 am 13 7 36 1 14 7 83 1 15 8 38 ar 16 8 40 ar 17 8 88 1 18 9 39 ar 19 9 40 ar 20 10 11 1 21 10 15 1 22 10 16 1 23 10 24 1 24 11 12 1 25 11 19 1 26 11 41 1 27 12 13 1 28 12 20 1 29 12 42 1 30 13 14 1 31 13 17 1 32 13 43 1 33 14 18 1 34 14 23 1 35 14 27 1 36 15 21 1 37 15 25 1 38 15 44 1 39 16 17 1 40 16 45 1 41 17 46 1 42 17 47 1 43 18 22 1 44 18 26 1 45 18 48 1 46 19 21 1 47 19 49 1 48 19 50 1 49 20 22 1 50 20 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 23 28 1 56 23 56 1 57 23 57 1 58 24 58 1 59 24 59 1 60 24 60 1 61 25 30 1 62 25 31 1 63 25 61 1 64 26 29 1 65 26 62 1 66 26 63 1 67 27 64 1 68 27 65 1 69 27 66 1 70 28 29 1 71 28 67 1 72 28 68 1 73 29 69 1 74 30 32 1 75 30 71 1 76 30 72 1 77 31 74 1 78 31 75 1 79 31 76 1 80 32 33 1 81 32 78 1 82 32 79 1 83 34 35 1 84 34 81 1 85 34 82 1 86 36 37 1 87 36 84 1 88 36 85 1 89 37 38 1 90 37 86 1 91 37 87 1 92 38 39 ar 93 39 89 1 94 40 90 1