HMDB0240728 RDKit 3D Glycocholic acid 3-sulfate 80 83 0 0 0 0 0 0 0 0999 V2000 3.5853 -2.9448 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.7589 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -0.8167 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -0.2713 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 0.6693 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9409 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 1.2577 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4948 2.1914 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 2.6615 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 2.2362 -1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5629 3.5566 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -1.4577 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -2.8035 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -2.4942 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -1.1319 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -1.1293 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -1.9150 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -3.2289 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -1.3238 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -0.6694 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -0.5124 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 0.8367 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0975 1.4734 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4411 1.9486 1.7836 S 0 0 0 0 0 6 0 0 0 0 0 0 -7.8029 1.0201 2.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2996 3.3574 2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7451 1.9456 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 1.7010 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 1.8454 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 0.5470 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 0.5917 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 0.3551 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 1.0555 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 0.4124 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 1.5092 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -0.4562 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.5275 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 -3.0394 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -3.8867 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -2.6633 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -2.2325 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -0.0763 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 -1.4045 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 -1.0201 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 0.3214 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8479 1.0231 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 3.0910 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 1.6397 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 3.9267 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.3979 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -3.3268 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -3.5016 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 -3.2525 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -2.5059 -3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 -0.6128 -2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -1.5248 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 -2.0350 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -3.6956 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.7114 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -2.1970 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -1.4576 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 -0.8674 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -1.2269 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 0.7899 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8210 2.8162 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 1.4058 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 2.7275 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 2.4825 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 2.5217 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -0.4093 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 0.8748 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 1.3829 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 0.7309 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 1.2264 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.1116 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.0528 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 1.9821 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 0.6203 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 0.1786 -3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 1.5186 -2.2403 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 17 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 2 0 24 26 2 0 24 27 1 0 22 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 12 1 0 36 15 1 0 32 16 1 0 30 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 11 49 1 0 12 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 35 77 1 0 37 78 1 0 37 79 1 0 37 80 1 0 M END