HMDB0002640 RDKit 3D N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 80 83 0 0 0 0 0 0 0 0999 V2000 3.4002 0.0271 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -0.2921 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8071 -1.3783 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.1594 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -1.1620 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -1.7759 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -0.4449 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 -0.4724 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 0.3223 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5470 0.8830 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2332 0.4641 -2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -0.7594 0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3739 -1.0009 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -0.5463 2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -0.5002 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.0956 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -0.2195 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.6133 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.0251 -1.4359 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1554 -1.3166 -1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 0.1430 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6951 1.5655 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 0.0391 -1.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9351 1.1430 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 -1.1920 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -1.1015 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 -1.1095 -0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1467 -2.3559 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 -0.8667 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 0.3800 0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0784 1.0641 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 1.1687 1.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2213 1.5036 2.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 3.1262 2.6392 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.6572 3.7110 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 3.8845 3.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 3.3375 3.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 0.8157 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 0.4168 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.8234 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 0.6124 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.6593 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -2.3516 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -1.9823 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -0.2351 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 0.0513 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -0.0870 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3689 -1.5282 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1985 0.6758 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -1.7153 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -0.3325 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -2.0646 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -1.3512 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 0.3474 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -1.5843 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -0.9210 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -1.2930 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 1.6803 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.4741 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 0.5262 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -1.4560 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 1.7634 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 2.2284 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.9075 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 0.7534 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 1.3786 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 2.0657 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -2.1227 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -1.1883 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.2425 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 -2.0092 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -0.3172 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 -2.2887 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 -1.7456 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 -0.6525 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 1.0502 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 2.1121 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 0.5219 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.0667 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 2.8515 4.3685 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 19 21 1 0 21 22 1 1 17 23 1 0 23 24 1 6 23 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 32 33 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 21 12 1 0 30 23 1 0 21 15 1 0 32 16 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 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 6 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 18 59 1 0 19 60 1 6 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 24 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 6 28 73 1 0 29 74 1 0 29 75 1 0 30 76 1 6 31 77 1 0 31 78 1 0 32 79 1 6 37 80 1 0 M END