HMDB0242442 RDKit 3D Deoxycholylhistidine 85 89 0 0 0 0 0 0 0 0999 V2000 1.3826 -1.4206 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.1737 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 0.0500 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 0.1744 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 0.3868 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 0.4113 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 0.5629 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 0.7711 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 -0.3365 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6934 -0.3221 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6610 -1.2869 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7109 -1.0499 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4247 0.0363 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2016 0.4870 1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 2.1248 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 2.8344 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1166 2.6806 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 0.0430 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -0.8881 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -0.3929 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 0.7019 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 0.9424 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 0.7852 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 0.3541 2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 0.8642 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 0.7745 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9168 -0.6513 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2968 -0.6242 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -1.3032 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.3428 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.1037 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 0.6531 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 0.2149 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -1.1195 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -1.0146 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.0942 -2.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.2292 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 1.3871 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -1.2510 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -1.9087 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -2.2247 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.6721 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -0.7692 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.9805 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.0952 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -0.6544 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 0.5513 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 0.7428 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 -0.3103 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 -1.2950 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -2.1252 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5990 -1.6182 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1368 0.4482 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1045 3.0669 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 1.0552 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.7753 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -1.9529 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -1.2626 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -0.0248 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 1.6200 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.0516 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 1.7490 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 0.0629 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 -0.7303 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7202 0.8452 3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 1.9298 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5316 1.1253 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 1.4550 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5385 -1.1859 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6151 -0.4461 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8280 -0.7305 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8436 -2.3560 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -1.8987 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 -1.8970 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1498 1.1757 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 1.4080 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -0.1590 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 0.8085 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -1.9079 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -1.4284 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -1.9426 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.7527 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 1.8599 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 2.2391 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.1125 -2.5239 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 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 14 10 1 0 37 18 1 0 37 21 1 0 33 22 1 0 31 25 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 7 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 11 51 1 0 12 52 1 0 13 53 1 0 17 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 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 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 32 75 1 0 32 76 1 0 32 77 1 0 33 78 1 0 34 79 1 0 34 80 1 0 35 81 1 0 36 82 1 0 38 83 1 0 38 84 1 0 38 85 1 0 M END