HMDB0010355 RDKit 3D Cholestane-3,7,12,25-tetrol-3-glucuronide 99103 0 0 0 0 0 0 0 0999 V2000 -5.4537 1.1308 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 0.3870 -0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6411 0.8927 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 0.5867 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3883 -0.8877 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9043 -1.0451 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -2.5252 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4317 -0.3430 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5194 -0.5872 1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 0.7211 -0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0891 2.1982 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 2.2197 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 0.9717 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 1.1284 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 2.3259 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.4717 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 2.3167 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 0.9849 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.9727 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -0.2381 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 -0.3054 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -0.4244 -1.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5074 -1.5439 -1.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 -1.6671 -0.5466 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0296 -2.6651 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -3.3019 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -2.8785 1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 -0.3554 0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0342 -0.4761 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 0.6519 -1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8979 0.2236 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 0.8073 -1.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8156 0.9323 -3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -1.4480 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4244 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.1475 0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9424 0.0498 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -0.1359 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -1.2891 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -1.1218 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4476 -2.3130 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.0371 0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0579 -0.6816 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 2.1408 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 0.5594 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 1.2313 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -0.6733 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 0.5074 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 1.9993 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5303 1.1533 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6571 0.9603 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9471 -1.3669 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -1.3630 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -3.1262 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9923 -2.8273 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3121 -2.6679 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0396 0.5665 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6467 0.0285 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0710 -1.0344 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1698 -1.1647 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 0.4796 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 2.5999 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 2.7573 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 2.0516 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 3.1408 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 0.7368 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 1.3600 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 2.5216 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 3.3725 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 2.8042 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 2.9520 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 0.7919 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.8071 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 1.9122 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -0.2806 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 -0.4574 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.0469 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0112 -2.1053 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 -0.0087 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -0.2336 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 1.6197 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 0.2283 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 1.7320 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 0.4441 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -2.3947 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -1.4422 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -2.2625 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -1.7579 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 -0.1892 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 1.1095 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -0.5630 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -0.3712 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -2.2676 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.2256 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -0.7178 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -2.4204 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -1.3291 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 0.0137 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -1.4146 2.1250 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 1 0 6 7 1 0 6 8 1 0 6 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 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 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 20 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 1 42 10 1 0 42 13 1 0 38 14 1 0 36 18 1 0 32 22 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 6 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 7 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 6 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 15 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 22 76 1 6 24 77 1 6 27 78 1 0 28 79 1 1 29 80 1 0 30 81 1 1 31 82 1 0 32 83 1 1 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 6 41 96 1 0 43 97 1 0 43 98 1 0 43 99 1 0 M END