HMDB0304121 RDKit 3D 3-dehydrocholate 66 69 0 0 0 0 0 0 0 0999 V2000 3.5814 -0.5580 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.2239 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 -0.0282 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.4009 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 0.1466 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 0.6159 1.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 -0.6133 -0.2442 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4095 -0.0488 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -1.4675 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -1.4235 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -0.0446 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.1792 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.9616 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 2.1945 1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.6405 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -0.6414 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 -0.6289 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 0.6918 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 1.4633 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 0.9664 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.4865 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.6492 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -1.9172 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -0.8036 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -0.5528 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 0.5838 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 0.7866 -2.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 0.6021 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.1008 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -1.2089 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 0.0878 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -1.2654 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.3422 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -1.1328 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.4192 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1678 -0.1525 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 1.4813 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 0.4090 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -2.1807 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -1.8546 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 -1.5629 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -2.2290 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 0.5670 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.9731 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 1.0543 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 2.6862 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 1.4736 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 0.5257 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -1.5470 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -0.6259 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -1.4607 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 0.5868 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 2.0879 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 0.1267 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 1.3648 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.6388 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -2.7041 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -2.3000 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.9288 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -0.3394 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -1.4289 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 1.5073 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 0.1190 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 2.7564 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 2.3640 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 2.2654 1.6854 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 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 8 1 0 28 11 1 0 24 12 1 0 22 16 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 8 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 12 44 1 0 13 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 23 56 1 0 23 57 1 0 23 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 29 64 1 0 29 65 1 0 29 66 1 0 M CHG 1 7 -1 M END