HMDB0067916 RDKit 3D TG(i-22:0/i-12:0/i-15:0) 158157 0 0 0 0 0 0 0 0999 V2000 1.3227 3.9749 6.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 4.1382 4.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 5.2561 4.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 4.5475 4.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 4.7490 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 5.1806 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 5.4050 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 4.3188 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 3.1711 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 2.2461 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 1.1142 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 0.2166 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -0.8191 -2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -1.7056 -3.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -2.6014 -3.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -3.7015 -3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -4.5259 -3.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -5.7032 -3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -5.4479 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -6.8339 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -6.8085 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -6.1299 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -5.7702 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -5.9137 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -5.3558 3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -3.8133 3.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -3.2103 2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.8172 2.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.9683 3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -1.3626 4.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.4980 3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.7105 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 0.2375 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 0.4664 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 0.0572 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 0.2152 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 1.5542 -2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 2.6021 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.8426 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 5.0988 -2.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 5.4001 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 4.7438 -2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 4.8392 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 3.4101 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.5177 2.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -3.0343 3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -2.8124 4.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -2.7779 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 -2.5154 2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -2.2700 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 -2.0132 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 -1.7627 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 -2.9071 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8934 -2.6108 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 -3.8159 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8638 -3.6455 -3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7784 -4.9248 -3.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 -2.4663 -3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 3.8905 6.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.1503 6.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 4.9465 6.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 3.2449 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 6.2018 5.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 4.9427 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 5.3552 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 5.4542 4.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 3.7523 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 3.9670 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 5.6712 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 6.1684 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 4.5069 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 6.1787 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 5.9969 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 4.7543 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 3.9575 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 2.5572 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 3.5630 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 2.8253 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.8743 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 1.5712 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 0.5461 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -0.2048 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 0.8501 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 -1.4397 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 -0.2574 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8344 -1.0583 -4.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3616 -2.3452 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -2.0504 -4.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -3.1416 -4.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -4.3923 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -3.3935 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -4.8383 -4.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -3.9074 -4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -6.3486 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -6.3879 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -4.8688 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -4.9086 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -7.4250 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -7.3200 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -6.3706 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -7.8621 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -5.6388 4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -5.6308 4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -3.4666 4.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -3.5205 3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -3.5668 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 0.8878 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.0730 4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 1.7627 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.1453 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.7707 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.8561 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.0179 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 1.5583 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 0.6899 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.9896 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -0.1997 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -0.4722 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 2.0264 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 1.4886 -3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 2.6804 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 2.1834 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 4.0062 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 3.5429 -4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 5.4660 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 5.8838 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 6.5499 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 5.2406 -4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 5.4403 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 4.6690 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 5.8710 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 4.0670 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 2.6642 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 3.4020 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 3.0737 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.8743 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -3.6660 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -3.3940 3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -1.6148 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.4407 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -3.2224 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 -1.1322 2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -2.9041 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 -1.6207 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 -0.8255 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2193 -3.8396 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -3.0190 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8985 -2.3703 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5779 -1.7335 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2754 -4.6880 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -4.0507 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9172 -3.5613 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5253 -5.6920 -3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -5.3984 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8710 -4.7233 -4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2853 -1.6242 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6640 -2.7767 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5146 -2.1072 -3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 26 45 1 0 45 46 1 0 46 47 2 0 46 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 1 27105 1 0 27106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 44135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END