HMDB0008889 RDKit 3D PE(15:0/15:0) 115114 0 0 0 0 0 0 0 0999 V2000 -11.5207 0.9351 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3123 0.0595 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6151 -1.2333 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3766 -2.0307 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1882 -1.5223 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2658 -1.4713 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2310 -0.7365 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4495 0.6902 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4458 1.7277 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 1.8495 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7829 0.7656 3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6443 0.7939 2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -0.3031 2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.3977 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 0.8010 1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 1.8698 2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 0.8012 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 1.9557 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 1.7780 0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3454 1.5481 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.4433 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.2109 -3.1379 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8764 1.1056 -3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 0.5892 -4.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.3999 -3.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.2191 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -3.6614 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -4.1410 -3.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 0.6947 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 1.0032 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 2.1894 1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -0.1121 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 0.3571 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 1.0112 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 0.1328 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7346 -1.0849 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -1.9432 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5768 -1.1537 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5873 -0.7017 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7323 0.0826 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2052 1.3599 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3486 2.1105 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1084 1.4740 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3813 1.2721 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1833 0.3940 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4378 1.6873 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5189 1.5304 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4614 0.3384 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9361 -0.2286 -3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4935 0.5758 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3733 -1.8371 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1233 -0.9571 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0896 -2.2717 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6853 -3.0605 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9206 -0.5327 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -2.1767 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 -1.4206 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4646 -2.6022 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0746 -1.0777 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2563 -1.2423 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0813 0.9486 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2758 0.9258 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 1.7863 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9871 2.7465 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5070 1.9870 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 2.8530 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 0.9861 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1174 -0.2498 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 0.6364 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 1.8049 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -1.2916 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -0.1926 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -0.6907 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 -1.2436 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 2.1453 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 2.8069 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 2.7298 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 1.5647 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 2.4320 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -0.2482 -4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -1.9122 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.0628 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -3.7868 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -4.3288 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -5.1917 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -3.8000 -4.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -0.6978 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -0.8213 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 1.1233 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 -0.4743 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 1.3980 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 1.8915 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 0.7448 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 -0.1622 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -0.8280 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -1.7077 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8246 -2.8543 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 -2.2295 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0966 -1.8849 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 -0.3520 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -0.0521 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 -1.5535 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3821 0.3393 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2865 -0.5556 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8130 1.9635 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 1.2211 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0860 2.2537 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0013 3.1446 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0411 2.0828 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5108 0.4547 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1224 0.8461 -3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 2.2740 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1947 -0.3730 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2695 1.0460 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1135 -0.2104 -3.8450 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 7 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 14 15 1 0 15 16 2 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 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 19 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 18 75 1 0 18 76 1 0 19 77 1 6 20 78 1 0 20 79 1 0 24 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 45115 1 0 M END