HMDB0242391 RDKit 3D Chenodeoxycholylphenylalanine 88 92 0 0 0 0 0 0 0 0999 V2000 2.1447 -1.4809 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -0.1004 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 0.7061 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 0.8239 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.4637 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 1.9194 0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 1.6107 0.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 2.2273 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 1.3772 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 0.0772 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.0115 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -2.2766 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -2.4743 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -1.3764 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -0.1225 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 3.4808 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 3.8363 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 4.2448 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 0.0661 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.5045 3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -0.8407 2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -0.0273 1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -0.1339 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 -1.3090 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 -0.9603 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -1.7699 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 -0.5871 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 -1.1892 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3430 -0.6264 -3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 0.6466 -3.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 -0.5179 -3.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.7053 -2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 0.4514 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 1.7929 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 0.0723 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 1.1069 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 0.3860 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -0.4062 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -1.8835 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.4197 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -2.0569 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -2.0813 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 0.3467 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 0.1872 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 1.7496 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -0.1171 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 1.4798 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 1.2425 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 2.5448 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0040 1.2393 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 1.9675 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -0.9022 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -3.1461 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 -3.4648 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -1.5060 -4.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 0.7586 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9309 5.0625 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 1.1813 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -1.4093 3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 0.2160 4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -0.4642 3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -1.9207 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 1.0451 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 0.7692 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -2.1543 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -1.3137 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -2.3357 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -2.4483 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -0.1518 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -2.3046 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4869 -1.1198 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8360 -1.3220 -3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 0.6561 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -1.4207 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -0.2290 -4.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 1.4834 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 1.0230 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 1.6487 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 2.4543 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 2.3565 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -0.8397 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 1.8755 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 1.5735 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.1344 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -0.3738 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -2.0937 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -2.3488 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -2.4479 1.5415 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 2 0 13 14 1 0 14 15 2 0 8 16 1 0 16 17 2 0 16 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 15 10 1 0 38 19 1 0 38 22 1 0 35 23 1 0 33 27 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 14 55 1 0 15 56 1 0 18 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 37 84 1 0 37 85 1 0 39 86 1 0 39 87 1 0 39 88 1 0 M END