HMDB0071586 RDKit 3D TG(8:0/i-16:0/13:0) 122121 0 0 0 0 0 0 0 0999 V2000 -6.5949 2.5546 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4869 1.3737 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8347 0.5192 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 0.0004 -2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -0.8641 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6042 -2.0587 -4.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 -2.9241 -5.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 -3.4006 -4.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -4.2978 -5.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -4.6620 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -5.5435 -5.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -5.7763 -4.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -4.5030 -4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -3.9862 -5.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -3.8482 -3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -2.6486 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -2.2196 -1.3807 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7331 -0.8464 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -0.3964 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -0.2349 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -0.4924 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 0.2649 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 0.3135 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 0.7558 3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 2.1335 3.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.6906 4.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 4.1456 4.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 4.9010 3.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 -3.2114 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 -4.0226 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -3.8625 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -5.0399 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -4.4611 2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -3.2318 2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 -2.6408 3.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -1.4087 3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -1.6751 3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -0.4054 3.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 0.6892 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 1.8832 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 3.0637 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 2.6742 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 3.8176 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 4.3380 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 3.2773 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 5.4251 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2073 3.4164 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 2.2656 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 2.8560 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6927 0.8144 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 1.8065 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -0.3072 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.1577 -4.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 0.8913 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -0.5427 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.2303 -4.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -1.1830 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 -2.6423 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6192 -1.7847 -4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -3.8010 -5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -2.2974 -6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -4.0297 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.5699 -4.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -5.2010 -5.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -3.7336 -6.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -5.2319 -3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -3.7192 -4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -6.5327 -5.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -5.1278 -6.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -6.3920 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -6.3708 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -2.6493 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -1.8481 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -2.1377 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.0881 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.8664 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.1237 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -0.5265 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 0.8586 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.7558 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.0140 4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 0.5468 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 2.7934 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 2.3368 4.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 2.9425 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.1821 4.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 4.0540 5.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 4.5170 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 5.9904 3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 4.6017 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 4.7032 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -5.3644 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -5.9108 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -5.2268 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -4.1960 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -3.5072 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -2.5195 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -3.3416 4.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -2.3123 4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -0.7003 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -1.0343 4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -2.0753 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -2.3949 4.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -0.6540 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -0.0676 4.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 0.9333 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 0.2817 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 2.1272 3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 1.5635 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 3.3096 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 3.8896 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 1.8429 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 2.3566 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 4.6498 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 3.4034 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 4.8471 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 2.3125 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 3.1635 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 3.5997 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 6.1920 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 4.9454 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 5.8662 -1.5936 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 2 0 13 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 1 0 17 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 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 16 72 1 0 16 73 1 0 17 74 1 6 18 75 1 0 18 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 28 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END