HMDB0115192 RDKit 3D PA(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)) 127126 0 0 0 0 0 0 0 0999 V2000 -12.8220 5.4375 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9791 4.0573 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3536 3.7495 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0888 2.7942 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7620 1.7811 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4869 1.7535 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5767 0.8195 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7242 -0.4147 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6794 -1.6599 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7413 -2.5425 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6570 -2.4547 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3810 -2.5347 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4453 -1.5960 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5954 -0.3527 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7650 0.1423 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 0.3864 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -0.6658 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 -1.7511 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -2.6245 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.7349 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.3495 -1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -1.3192 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -0.5189 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.1182 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1925 -1.5198 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -1.8420 -1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -2.3186 -3.3359 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1577 -3.2061 -3.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.9322 -4.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -3.1846 -3.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -2.2075 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -2.1513 1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 -1.0088 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.1774 2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -3.4579 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -4.0577 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.2860 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -2.0550 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -2.4072 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 -1.9421 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -1.0285 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 0.2872 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6296 0.9516 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 0.4792 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 1.4597 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.1728 -2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6475 2.1482 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1219 3.5295 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 3.7785 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4471 2.8093 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9692 2.8522 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5993 1.8901 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2125 2.1981 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6341 3.5743 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0576 5.4502 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5052 6.1590 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7892 5.8338 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3325 3.2947 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4712 4.2424 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8786 4.4006 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1559 2.7164 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0142 0.7926 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5754 1.8093 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2380 2.6402 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6523 1.0088 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0090 -0.3756 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7265 -0.4269 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4553 -1.8203 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7644 -3.4551 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6913 -1.6853 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6572 -3.4411 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -3.4461 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5642 -1.8102 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 0.4656 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7058 -0.1242 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 1.1505 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0016 -0.5469 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 1.1587 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0645 1.0397 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -1.1235 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -0.1596 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 -2.4969 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 -1.4837 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 -3.0337 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 -3.4316 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 0.3873 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -0.0998 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -0.3158 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -2.4665 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 -0.6966 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.9671 -5.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -3.9256 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -2.9639 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -4.1568 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -4.1517 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -2.5178 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -5.0829 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -4.3665 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -2.9269 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -3.9332 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.5855 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -1.3473 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.1172 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -2.3667 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 -1.5547 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -0.9377 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 0.8282 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 1.9952 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 0.4268 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 -0.4638 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 1.5235 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 2.8560 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8898 1.9915 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 1.3644 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8104 4.3382 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2375 4.8464 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1077 3.1619 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1031 1.7929 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2488 2.5361 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3402 3.8919 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2296 0.8726 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6951 1.9429 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1215 2.0255 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7325 1.4521 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7240 3.5819 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0778 3.8259 3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3949 4.3692 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 0 23 87 1 0 24 88 1 6 25 89 1 0 25 90 1 0 29 91 1 0 30 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 46112 1 0 47113 1 0 47114 1 0 48115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 54127 1 0 M END