HMDB0262835 RDKit 3D PA(18:3(10,12,15)-OH(9)/12:0) 102101 0 0 0 0 0 0 0 0999 V2000 15.3162 0.4118 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8164 0.6550 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1161 -0.5779 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2419 -0.5477 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5353 -1.7716 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0599 -1.5727 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5848 -0.4371 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1489 -0.2780 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 0.7940 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.8726 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -0.4257 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 1.0051 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 1.2141 -2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 0.5096 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 0.4759 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.0104 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -0.0583 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.8906 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -0.4147 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.2653 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 0.9048 0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 1.4847 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 1.1454 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2508 1.5947 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.3397 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 1.8240 3.6188 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4593 2.1648 4.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 0.6655 4.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 3.2434 3.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 -0.2302 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -0.8498 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 -0.0926 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -2.3073 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -2.9743 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 -2.6537 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 -1.2589 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8209 -1.0846 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9087 -1.3819 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8942 -0.5167 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0427 0.9523 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0183 1.7486 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1151 1.3972 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4874 1.6016 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5149 -0.6261 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8987 1.1404 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5621 0.5159 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5810 0.9313 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5406 1.4955 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3355 -1.5004 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0288 0.3865 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7036 -2.0083 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8195 -2.6213 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 -2.3454 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2411 0.3759 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 -1.1020 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 1.6435 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 1.6487 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 -1.0023 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 0.1610 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 1.8971 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 2.3667 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 1.3618 -3.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 0.8374 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.5936 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -0.1662 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 1.5052 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 0.7138 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -1.0148 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 0.9799 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -0.4397 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.9542 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -0.8816 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.1500 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 2.6098 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 1.7195 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 1.2128 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 2.7177 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 -0.1826 4.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 3.7421 4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -2.7496 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 -2.6156 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 -4.0962 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -2.7310 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -3.3420 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 -2.9810 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 -1.1124 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -0.4863 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9071 -0.0803 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9086 -1.8147 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8751 -1.1854 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9378 -2.4411 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8370 -0.7913 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0696 -0.7300 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2170 1.3029 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9632 1.0534 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1359 2.8417 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0467 1.6697 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0351 0.3488 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0595 2.0141 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 1.1278 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8139 2.6663 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2019 1.0732 -2.0800 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 2 0 9 10 1 0 10 11 1 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 9 56 1 0 10 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 0 15 66 1 0 16 67 1 0 16 68 1 0 17 69 1 0 17 70 1 0 18 71 1 0 18 72 1 0 22 73 1 0 22 74 1 0 23 75 1 6 24 76 1 0 24 77 1 0 28 78 1 0 29 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 34 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 36 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 40 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 43100 1 0 43101 1 0 43102 1 0 M END