HMDB0065857 RDKit 3D TG(20:0/i-22:0/a-15:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 -7.9096 5.4372 -3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 4.8627 -4.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 3.8394 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 2.6694 -3.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 1.6754 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8102 0.4810 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -0.4645 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 0.1902 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 0.5985 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 1.2542 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 2.5095 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 3.1897 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 4.4485 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 4.2792 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 5.6822 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 5.7955 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 5.1652 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 5.3837 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 4.7417 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 3.2805 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.7920 -0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 2.3711 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 0.9800 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 0.0481 -1.4626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3184 -0.0481 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -0.1882 0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -1.1809 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -2.0746 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -1.1969 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -2.0612 3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -2.0887 4.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -2.7315 3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -2.8258 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -3.7262 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -3.7230 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -4.5514 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -5.9893 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -6.7493 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -6.6427 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -5.3625 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -7.6522 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -9.0519 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 0.2091 -2.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -0.8645 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -1.9358 -3.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 -0.6964 -5.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -0.1656 -6.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.8714 -6.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -1.1083 -5.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -1.8764 -6.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -2.2263 -5.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -1.0876 -5.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -1.6177 -4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -2.5382 -3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -2.0087 -2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 -0.8991 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.3359 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 0.2657 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 0.8416 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -0.1434 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 0.4798 3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 1.1147 3.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 1.7553 5.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 2.3719 5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 3.0052 6.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 3.3779 4.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8672 5.1495 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 6.5547 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9236 5.1400 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 4.3614 -5.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 5.6347 -4.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 4.3303 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 3.4400 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 3.0997 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 2.2160 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 2.2015 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 1.3001 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6882 0.7478 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 -0.0702 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -0.8699 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5169 -1.2644 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 0.9784 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -0.6379 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 -0.2910 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 1.3377 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 0.5591 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 1.5240 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 3.2335 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 2.2421 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 2.5132 3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 3.4770 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 5.0096 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 5.1112 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 3.7077 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 3.7617 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 6.2676 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 6.2108 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 6.8757 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 5.3654 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 4.1054 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 5.6863 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 6.4835 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 4.8882 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 5.0386 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 5.1388 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 0.7546 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.8949 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -1.0013 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.8255 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -0.9361 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -1.3642 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -0.0940 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.8573 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -3.1130 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -0.9575 4.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -2.3914 5.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -2.3098 4.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -3.8354 4.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.8000 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -3.2240 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -3.4252 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -4.7987 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -4.0849 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -2.6813 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 -4.3529 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -4.0390 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -6.4547 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -6.3989 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -7.8720 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -6.8346 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -7.0176 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -5.6256 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -4.9621 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -4.6055 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -7.4001 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -7.6317 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -9.3440 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -9.1978 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -9.7764 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -0.0408 -5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.6822 -5.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.8917 -5.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.1028 -6.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.2719 -7.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.8478 -7.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.0896 -5.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -1.5836 -4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -2.7755 -6.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -1.2494 -7.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -2.8552 -6.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -2.8343 -4.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -0.4368 -6.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -0.5036 -4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -0.7194 -4.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9749 -2.0759 -5.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 -3.4684 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -2.9220 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -1.6991 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -2.8410 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7537 -1.3119 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 -0.0788 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 -1.1597 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 0.4090 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 1.0943 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -0.5227 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 1.3413 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 1.6794 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -0.6496 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -0.9487 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 1.2339 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 -0.3441 4.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 0.3549 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.9350 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 0.9390 5.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 2.5335 5.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 1.5517 5.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 3.4481 6.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 2.2142 7.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 3.8137 6.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.9290 3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 4.2640 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 3.7140 3.6807 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 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 39 41 1 0 41 42 1 0 24 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 23106 1 0 23107 1 0 24108 1 6 25109 1 0 25110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 40132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 42139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END