HMDB0000631 RDKit 3D Deoxycholic acid glycine conjugate 75 78 0 0 0 0 0 0 0 0999 V2000 3.2105 1.8700 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 0.8940 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0680 0.1063 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -0.7960 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -0.2741 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.9220 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -1.1656 -1.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -0.7004 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1806 -0.0141 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 0.0968 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9965 0.4701 -2.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 0.0333 1.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5343 -0.9849 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.4378 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -0.6957 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.4396 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -1.6929 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 -1.3676 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 0.0021 0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8440 0.1731 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2882 -0.5765 -1.1907 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7040 -1.8690 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -0.6096 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -0.8172 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 0.2433 -0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8726 1.5809 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.2195 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 1.5556 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.4705 -0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7219 1.1746 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 0.6332 0.9880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0261 1.3323 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 2.5197 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 2.6788 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 1.5065 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 1.5225 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -0.3472 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 0.9037 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -1.7133 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -1.3017 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 -2.1730 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -1.5780 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -0.0499 -2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6802 1.1781 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.5674 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -1.8575 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -0.5697 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.5369 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -1.2930 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -1.1642 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 0.2643 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -2.0771 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -2.4959 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -1.4388 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -2.1261 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.7350 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 1.2717 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 -0.2013 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 -0.0812 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 -1.8588 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5660 -1.5044 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 0.2579 -3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.8342 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -0.6052 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 1.6111 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 2.4319 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.7212 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 -0.4184 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 2.0546 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 2.1513 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 2.5451 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 0.4935 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 0.6586 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 2.1859 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.7656 2.1793 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 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 1 31 12 1 0 31 15 1 0 27 16 1 0 25 19 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 1 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 29 71 1 1 30 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 M END