HMDB0002409 RDKit 3D N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 79 82 0 0 0 0 0 0 0 0999 V2000 -3.9608 -1.0143 -3.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -1.5089 -1.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0246 -2.3480 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -1.8976 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -0.8946 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -0.3763 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6788 -0.4448 0.8582 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 0.5437 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 1.8442 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 2.1334 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 2.8864 2.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -0.4956 -1.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6349 0.9074 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 1.4241 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.6289 -0.7456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7535 0.5291 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3309 1.8099 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3163 2.4569 1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 1.3875 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.0762 1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4100 -0.0275 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 0.5451 1.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2516 1.4976 1.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 1.0002 2.1445 S 0 0 0 0 0 6 0 0 0 0 0 0 7.9236 -0.1547 3.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 0.4895 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 2.2531 2.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.1403 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 0.2981 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.3081 -0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3662 -1.8260 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 0.0053 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2500 -1.0258 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -1.6723 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -0.8015 -0.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3042 -1.2386 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 -1.8519 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -0.1596 -2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -0.6202 -3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -2.2967 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 -3.0429 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -3.2014 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 -2.8515 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 -1.7210 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5540 -0.8492 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3935 0.2132 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9071 0.7121 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 3.7581 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -0.3164 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 1.5954 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 1.0919 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 1.3502 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 2.5176 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 0.8303 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.1978 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.4711 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 2.7188 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 1.3112 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 2.2249 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.7295 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -1.0789 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.5579 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -0.3030 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 3.1289 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 2.2153 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 1.2189 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.9587 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -0.4622 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -2.3967 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 -2.1377 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -2.0604 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.9266 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -1.8702 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 -0.6345 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -2.5441 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.1453 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -1.8390 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -0.4203 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -1.8929 0.9912 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 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 1 35 12 1 0 35 15 1 0 32 16 1 0 30 20 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 6 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 12 49 1 6 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 6 16 55 1 1 17 56 1 6 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 1 21 61 1 0 21 62 1 0 22 63 1 6 27 64 1 0 28 65 1 0 28 66 1 0 29 67 1 0 29 68 1 0 31 69 1 0 31 70 1 0 31 71 1 0 32 72 1 6 33 73 1 0 33 74 1 0 34 75 1 0 34 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 M END