@MOLECULE (3beta,5beta)-3-[(n,n-bis{2-[bis(carboxymethyl)amino]ethyl}-l-gamma-glutamyl)amino]cholan-24-oic acid 124 127 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6507 0.4039 -1.1990 C.3 1 UNL1111 -0.1217 2 C -2.7217 0.6637 -0.7804 C.3 1 UNL1111 -0.1103 3 C -3.3113 0.1913 -2.1213 C.3 1 UNL1111 -0.2819 4 O 8.1019 -5.4424 -0.2843 O.2 1 UNL1111 -0.5111 5 N 6.0503 -3.1877 -0.2494 N.3 1 UNL1111 -0.3977 6 C -2.6775 0.7680 2.1816 C.3 1 UNL1111 -0.3052 7 N 6.7859 2.1916 -1.3121 N.3 1 UNL1111 -0.4063 8 C -2.3120 -0.5585 0.0572 C.3 1 UNL1111 -0.3232 9 O -15.3636 -0.8598 -0.3237 O.3 1 UNL1111 -0.5775 10 C -14.1073 -1.3843 -0.2682 C.2 1 UNL1111 0.6468 11 O -13.9474 -2.5754 -0.2485 O.2 1 UNL1111 -0.5074 12 C -13.0979 -0.2839 -0.2465 C.3 1 UNL1111 -0.3441 13 C -11.7021 -0.8548 0.0185 C.3 1 UNL1111 -0.2751 14 C -10.6258 0.2521 -0.0136 C.3 1 UNL1111 -0.0890 15 C -10.6976 1.0602 1.2877 C.3 1 UNL1111 -0.4542 16 C -9.2373 -0.3883 -0.2013 C.3 1 UNL1111 -0.1435 17 C -9.1412 -1.1545 -1.5558 C.3 1 UNL1111 -0.2788 18 C -7.6994 -0.9812 -2.0849 C.3 1 UNL1111 -0.2821 19 C -6.9498 -0.3476 -0.9069 C.3 1 UNL1111 -0.1446 20 C -8.0161 0.5809 -0.2485 C.3 1 UNL1111 0.0706 21 C -8.3414 1.8170 -1.0949 C.3 1 UNL1111 -0.4588 22 C -7.4474 1.0003 1.1142 C.3 1 UNL1111 -0.2989 23 C -6.0940 1.7125 0.9361 C.3 1 UNL1111 -0.2806 24 C -5.0681 0.8578 0.1659 C.3 1 UNL1111 -0.1281 25 C -4.6608 -0.5075 -1.9380 C.3 1 UNL1111 -0.2790 26 C -3.7148 1.5889 -0.0240 C.3 1 UNL1111 0.0671 27 C -3.8901 2.8976 -0.8186 C.3 1 UNL1111 -0.4699 28 C -3.0818 1.9761 1.3358 C.3 1 UNL1111 -0.2927 29 C -1.7234 -0.1788 1.4292 C.3 1 UNL1111 0.0972 30 N -0.4035 0.4506 1.2760 N.am 1 UNL1111 -0.6224 31 C 0.7488 -0.2995 1.3899 C.2 1 UNL1111 0.5948 32 O 0.6991 -1.4770 1.6897 O.2 1 UNL1111 -0.5599 33 C 2.0487 0.4268 1.1297 C.3 1 UNL1111 -0.3512 34 C 2.9431 0.3168 2.3675 C.3 1 UNL1111 -0.2521 35 C 4.3886 0.7345 2.0239 C.3 1 UNL1111 -0.0136 36 C 5.2372 0.6973 3.2878 C.2 1 UNL1111 0.5956 37 O 6.2868 0.1438 3.4773 O.2 1 UNL1111 -0.5122 38 O 4.6531 1.4303 4.2706 O.3 1 UNL1111 -0.5663 39 N 4.9292 -0.0918 0.9374 N.3 1 UNL1111 -0.4539 40 C 6.1215 0.5154 0.3053 C.3 1 UNL1111 -0.1063 41 C 5.6134 1.4096 -0.8580 C.3 1 UNL1111 -0.1273 42 C 7.1940 1.8598 -2.6875 C.3 1 UNL1111 -0.1936 43 C 8.6927 2.0681 -2.7510 C.2 1 UNL1111 0.6557 44 O 9.2928 3.0807 -2.9838 O.2 1 UNL1111 -0.4992 45 O 9.3488 0.8991 -2.5300 O.3 1 UNL1111 -0.5865 46 C 6.6204 3.6476 -1.1323 C.3 1 UNL1111 -0.1917 47 C 6.5965 3.9186 0.3572 C.2 1 UNL1111 0.6577 48 O 7.6677 4.6587 0.7174 O.3 1 UNL1111 -0.5367 49 O 5.7589 3.5996 1.1606 O.2 1 UNL1111 -0.5357 50 C 5.1532 -1.5102 1.2946 C.3 1 UNL1111 -0.1048 51 C 4.8536 -2.3565 0.0271 C.3 1 UNL1111 -0.1377 52 C 5.9746 -4.4809 0.4582 C.3 1 UNL1111 -0.1840 53 C 7.3831 -5.0258 0.5841 C.2 1 UNL1111 0.6471 54 O 7.7520 -5.0564 1.8857 O.3 1 UNL1111 -0.5471 55 C 6.3041 -3.3602 -1.6941 C.3 1 UNL1111 -0.2005 56 C 6.8053 -2.0270 -2.2139 C.2 1 UNL1111 0.6653 57 O 8.1210 -1.8724 -2.0076 O.3 1 UNL1111 -0.5157 58 O 6.1437 -1.1883 -2.7792 O.2 1 UNL1111 -0.5762 59 H -0.3898 1.4097 0.9805 H 1 UNL1111 0.3070 60 H -5.8585 1.2953 -1.8320 H 1 UNL1111 0.1393 61 H -1.8017 1.2578 -0.9985 H 1 UNL1111 0.1243 62 H -3.4259 1.0555 -2.8021 H 1 UNL1111 0.1363 63 H -2.5994 -0.4908 -2.6229 H 1 UNL1111 0.1353 64 H -2.2036 1.1070 3.1230 H 1 UNL1111 0.1470 65 H -3.5780 0.2002 2.4867 H 1 UNL1111 0.1497 66 H -3.1818 -1.2241 0.2154 H 1 UNL1111 0.1515 67 H -1.5736 -1.1641 -0.5034 H 1 UNL1111 0.1502 68 H -16.0788 -1.5396 -0.3450 H 1 UNL1111 0.3557 69 H -13.1249 0.2652 -1.2134 H 1 UNL1111 0.1799 70 H -13.3743 0.4726 0.5204 H 1 UNL1111 0.1816 71 H -11.6788 -1.3788 0.9938 H 1 UNL1111 0.1533 72 H -11.4805 -1.6408 -0.7311 H 1 UNL1111 0.1576 73 H -10.8284 0.9317 -0.8748 H 1 UNL1111 0.1363 74 H -11.7187 1.3933 1.5007 H 1 UNL1111 0.1413 75 H -10.3574 0.4700 2.1456 H 1 UNL1111 0.1466 76 H -10.0738 1.9598 1.2351 H 1 UNL1111 0.1451 77 H -9.0734 -1.1076 0.6332 H 1 UNL1111 0.1357 78 H -9.3805 -2.2194 -1.4134 H 1 UNL1111 0.1355 79 H -9.8670 -0.7627 -2.2847 H 1 UNL1111 0.1357 80 H -7.2568 -1.9413 -2.3875 H 1 UNL1111 0.1345 81 H -7.6734 -0.3316 -2.9736 H 1 UNL1111 0.1366 82 H -6.7093 -1.1673 -0.1818 H 1 UNL1111 0.1381 83 H -9.0503 2.4748 -0.5822 H 1 UNL1111 0.1419 84 H -7.4462 2.4113 -1.3085 H 1 UNL1111 0.1470 85 H -8.7802 1.5367 -2.0586 H 1 UNL1111 0.1471 86 H -8.1465 1.6710 1.6435 H 1 UNL1111 0.1378 87 H -7.3252 0.1160 1.7656 H 1 UNL1111 0.1377 88 H -6.2502 2.6752 0.4162 H 1 UNL1111 0.1397 89 H -5.6908 1.9671 1.9342 H 1 UNL1111 0.1345 90 H -4.8718 -0.0607 0.7725 H 1 UNL1111 0.1406 91 H -4.5304 -1.4573 -1.3869 H 1 UNL1111 0.1396 92 H -5.0755 -0.7888 -2.9242 H 1 UNL1111 0.1355 93 H -4.4730 3.6331 -0.2551 H 1 UNL1111 0.1450 94 H -2.9247 3.3546 -1.0560 H 1 UNL1111 0.1402 95 H -4.4118 2.7273 -1.7664 H 1 UNL1111 0.1510 96 H -3.7849 2.6103 1.9083 H 1 UNL1111 0.1406 97 H -2.2005 2.6196 1.1547 H 1 UNL1111 0.1299 98 H -1.5870 -1.1210 2.0344 H 1 UNL1111 0.1628 99 H 2.5524 -0.0618 0.2604 H 1 UNL1111 0.1961 100 H 1.9098 1.4827 0.8407 H 1 UNL1111 0.1512 101 H 2.5562 0.9612 3.1837 H 1 UNL1111 0.1620 102 H 2.9135 -0.7210 2.7616 H 1 UNL1111 0.1658 103 H 4.3772 1.8118 1.6681 H 1 UNL1111 0.1983 104 H 5.1796 1.4699 5.1050 H 1 UNL1111 0.3536 105 H 6.7406 1.1065 1.0133 H 1 UNL1111 0.1488 106 H 6.7961 -0.2724 -0.0983 H 1 UNL1111 0.1583 107 H 4.7828 2.0579 -0.5075 H 1 UNL1111 0.1487 108 H 5.1836 0.7678 -1.6573 H 1 UNL1111 0.1549 109 H 6.9428 0.7887 -2.9168 H 1 UNL1111 0.2105 110 H 6.7025 2.4702 -3.4775 H 1 UNL1111 0.1547 111 H 10.3342 0.9775 -2.5585 H 1 UNL1111 0.3649 112 H 7.4930 4.1768 -1.6016 H 1 UNL1111 0.1996 113 H 5.6978 4.0665 -1.5933 H 1 UNL1111 0.1503 114 H 7.7146 4.8470 1.6897 H 1 UNL1111 0.3563 115 H 6.1921 -1.6966 1.6586 H 1 UNL1111 0.1674 116 H 4.4785 -1.8170 2.1190 H 1 UNL1111 0.1416 117 H 4.6457 -1.6757 -0.8326 H 1 UNL1111 0.1737 118 H 3.9273 -2.9484 0.1651 H 1 UNL1111 0.1327 119 H 5.5459 -4.3108 1.4797 H 1 UNL1111 0.1896 120 H 5.3342 -5.2425 -0.0411 H 1 UNL1111 0.1521 121 H 8.6793 -5.3706 2.0318 H 1 UNL1111 0.3560 122 H 7.0980 -4.1384 -1.8496 H 1 UNL1111 0.2038 123 H 5.4127 -3.6741 -2.2809 H 1 UNL1111 0.1521 124 H 8.4685 -0.9647 -2.2434 H 1 UNL1111 0.3705 @BOND 1 1 25 1 2 1 60 1 3 2 8 1 4 2 3 1 5 2 61 1 6 3 62 1 7 3 63 1 8 4 53 2 9 5 55 1 10 5 52 1 11 6 29 1 12 6 64 1 13 6 65 1 14 7 46 1 15 8 66 1 16 8 67 1 17 9 68 1 18 10 9 1 19 10 12 1 20 11 10 2 21 12 13 1 22 12 69 1 23 12 70 1 24 13 14 1 25 13 71 1 26 13 72 1 27 14 16 1 28 14 73 1 29 15 14 1 30 15 74 1 31 15 75 1 32 15 76 1 33 16 20 1 34 16 17 1 35 16 77 1 36 17 18 1 37 17 78 1 38 17 79 1 39 18 80 1 40 18 81 1 41 19 1 1 42 19 18 1 43 19 82 1 44 20 19 1 45 21 20 1 46 21 83 1 47 21 84 1 48 21 85 1 49 22 20 1 50 22 23 1 51 22 86 1 52 22 87 1 53 23 24 1 54 23 88 1 55 23 89 1 56 24 1 1 57 24 26 1 58 24 90 1 59 25 3 1 60 25 91 1 61 25 92 1 62 26 2 1 63 27 26 1 64 27 93 1 65 27 94 1 66 27 95 1 67 28 6 1 68 28 26 1 69 28 96 1 70 28 97 1 71 29 8 1 72 29 30 1 73 29 98 1 74 30 59 1 75 31 30 am 76 31 33 1 77 32 31 2 78 33 34 1 79 33 99 1 80 33 100 1 81 34 35 1 82 34 101 1 83 34 102 1 84 35 36 1 85 35 39 1 86 35 103 1 87 36 38 1 88 37 36 2 89 38 104 1 90 39 50 1 91 40 39 1 92 40 41 1 93 40 105 1 94 40 106 1 95 41 7 1 96 41 107 1 97 41 108 1 98 42 7 1 99 42 109 1 100 42 110 1 101 43 42 1 102 43 45 1 103 44 43 2 104 45 111 1 105 46 47 1 106 46 112 1 107 46 113 1 108 47 48 1 109 48 114 1 110 49 47 2 111 50 51 1 112 50 115 1 113 50 116 1 114 51 5 1 115 51 117 1 116 51 118 1 117 52 53 1 118 52 119 1 119 52 120 1 120 53 54 1 121 54 121 1 122 55 56 1 123 55 122 1 124 55 123 1 125 56 58 2 126 56 57 1 127 57 124 1