HMDB0242389 RDKit 3D Cholylhistidine 86 90 0 0 0 0 0 0 0 0999 V2000 1.5252 -0.8268 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -0.7063 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -1.1513 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -0.3629 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -0.8524 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -1.8248 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.2663 -1.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8185 -0.7269 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 0.4642 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 0.9171 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 0.5037 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 1.1599 3.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 1.9722 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 1.8371 1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 -1.2027 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2954 -1.1563 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9442 -1.6972 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -1.4403 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -1.3133 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -1.3083 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -1.5927 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.0478 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -1.5700 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -0.8069 2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 -1.2729 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 0.2499 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 0.6323 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 2.0122 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1652 2.5693 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 2.9262 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 2.3873 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 0.8924 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.6325 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 0.4395 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 1.0994 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.5732 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.1130 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -0.9309 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -1.3556 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.7080 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 0.0568 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.0475 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 0.4047 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -2.2283 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -1.0277 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -0.2657 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 0.7023 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 0.5289 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 -1.5467 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4402 0.1981 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6027 1.3064 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 -0.2471 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.0407 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 2.6397 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 -2.2726 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -2.5149 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -2.2186 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -0.4520 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -2.1520 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -0.3373 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.6595 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -1.5019 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 -2.6488 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.8821 3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -1.6578 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 -1.6256 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.5968 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4259 -0.1169 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2455 0.5594 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4940 1.9419 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7057 3.1669 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 3.1134 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 3.8982 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 2.8965 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 2.6474 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2646 0.0467 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 1.5792 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 0.0079 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 0.7674 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 2.1821 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 1.0556 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 0.9809 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 2.0767 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -2.4066 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.6200 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -1.2262 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 14 10 1 0 38 18 1 0 38 21 1 0 34 22 1 0 32 26 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 7 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 11 52 1 0 12 53 1 0 13 54 1 0 17 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 22 62 1 0 23 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 37 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 M END