HMDB0000951 RDKit 3D Taurochenodesoxycholic acid 79 82 0 0 0 0 0 0 0 0999 V2000 2.7209 1.6752 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.1563 0.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2064 -0.0116 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 0.1133 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 0.2465 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -0.0656 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 0.7483 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 0.8765 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8473 -0.4260 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 -1.6096 -0.9201 S 0 0 0 0 0 6 0 0 0 0 0 0 7.8112 -1.8471 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8533 -2.8642 -1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1796 -1.0539 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 1.1553 0.9221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5176 2.5908 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 2.5278 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 1.1798 0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3247 0.6033 -0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8277 -0.5302 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6827 -1.5062 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -0.8963 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.2760 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2970 -0.1711 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -1.1264 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7973 -2.4125 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 -1.6137 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 -2.2299 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0969 -1.1978 0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1066 -0.8418 1.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 0.0365 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.3192 -0.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5266 0.9804 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 1.6148 -0.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9187 1.8944 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 2.5060 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.8818 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 2.1928 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 2.0155 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -0.2917 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -0.9413 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 1.0874 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -0.6554 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2294 1.0166 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6161 1.3146 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 1.5574 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -0.8438 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5099 -0.2093 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1807 -0.0697 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.8907 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 2.9391 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 3.3216 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 3.2894 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 2.6490 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 1.2733 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 0.2632 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -0.0489 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.1639 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -2.2168 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -1.6813 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -0.4640 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 -0.8330 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -0.8587 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.6308 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 -2.6892 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 -3.2389 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -2.2155 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -0.7716 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -2.3433 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 -2.5715 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0590 -3.1313 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 -1.5207 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2975 0.1227 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 0.6468 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 0.6696 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -0.8812 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.8602 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 1.7434 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 2.5220 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 2.5093 1.3601 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 10 12 2 0 10 13 1 0 2 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 22 23 1 6 19 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 22 14 1 0 31 24 1 0 22 17 1 0 33 18 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 13 48 1 0 14 49 1 1 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 1 18 55 1 6 19 56 1 1 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 6 29 72 1 0 30 73 1 0 30 74 1 0 31 75 1 6 32 76 1 0 32 77 1 0 33 78 1 6 34 79 1 0 M END