HMDB0000467 RDKit 3D Nutriacholic acid 66 69 0 0 0 0 0 0 0 0999 V2000 -3.6071 -2.0314 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -0.6090 -1.0622 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8349 -0.0308 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 -0.0312 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0238 0.5696 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 0.9617 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 0.7118 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 0.2116 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 1.6749 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 2.1475 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 1.0457 -0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 0.9540 0.5725 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6671 2.1692 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 3.2435 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 1.9987 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 0.9107 0.4232 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0582 0.7393 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -0.4074 0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0567 -0.4596 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -1.6862 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.4955 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.3807 0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8442 -0.7195 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.1857 -0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8391 -1.4401 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -1.2947 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.1978 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1366 -0.4370 1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -2.3061 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -2.1728 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -2.7663 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -0.6643 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 -0.7440 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.9303 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 0.5172 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 -1.0321 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6529 1.5479 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 0.3205 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.7248 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 2.2594 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 3.1024 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 2.2558 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 1.0347 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.7853 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 2.9368 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 1.8315 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 1.3387 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 1.6602 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 0.6233 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.1621 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 0.4853 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -2.3056 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 -2.2921 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -1.3172 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -2.4380 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -1.6118 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.1920 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.9123 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.1791 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -2.0822 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -2.0690 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.0398 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -2.3019 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -1.0026 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -0.9643 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 0.5282 2.2720 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 8 1 0 27 11 1 0 24 12 1 0 22 16 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 6 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 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 6 12 44 1 1 15 45 1 0 15 46 1 0 16 47 1 1 17 48 1 0 17 49 1 0 18 50 1 1 19 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 6 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 M END