HMDB0114123 RDKit 3D PE-NMe2(18:3(9Z,12Z,15Z)/14:0) 121120 0 0 0 0 0 0 0 0999 V2000 -4.2683 -3.1075 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -2.8037 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -1.4766 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2246 -0.4953 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -0.5614 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 -0.3345 -3.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 -1.1429 -4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -2.4458 -4.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -2.5645 -5.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -2.7719 -5.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -2.9339 -4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -4.2731 -4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -4.6676 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -4.7605 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -3.6903 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 -2.4992 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -1.6053 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.4447 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.2917 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -0.1812 0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 0.8742 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 0.9451 2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -0.3968 3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -0.4156 4.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.9922 5.0518 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9942 -2.9018 4.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -2.0579 6.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -2.4964 4.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -3.7666 5.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -4.1656 5.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -3.2744 6.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -3.3172 7.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -1.9543 5.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.9421 3.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 3.1824 3.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 3.3512 3.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 4.3089 4.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 5.5510 3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 5.5071 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 6.4562 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 6.4365 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 5.0570 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 5.2055 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 3.9582 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 3.3202 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 2.0825 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 1.4825 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 1.0314 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -0.0580 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 -2.8246 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -2.4753 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -4.1591 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 -2.9818 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -3.6057 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 -1.3254 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 0.4633 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.3661 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 -1.3893 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 0.6584 -3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 -0.8328 -5.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -3.2235 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -2.6530 -3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 -2.4601 -6.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -2.8397 -6.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -2.6455 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -2.1119 -4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -4.3052 -4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -5.0764 -4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -5.7591 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -4.1868 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -5.3621 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -5.5695 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -4.1874 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -3.3390 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -1.8291 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -2.6869 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -1.1669 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.0354 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 1.8655 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 0.7993 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 1.3533 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.9803 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -0.9996 3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.9194 6.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -4.4595 4.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -3.8464 6.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -4.0622 4.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -5.2294 5.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -3.3228 7.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -2.3889 7.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 -4.2058 8.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -1.9446 4.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 -1.5151 5.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -1.3288 6.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 4.2671 5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 4.3405 4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 5.3963 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 6.4150 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 4.4850 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 5.7094 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 7.4767 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 6.1636 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 7.0493 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 6.9827 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 4.5462 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 4.5282 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 5.9217 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 5.8102 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 4.1793 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 3.2399 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 4.1102 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 3.1509 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 1.3623 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 2.3673 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 0.6299 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 2.2921 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 0.6176 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 1.8804 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 0.0422 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -1.0383 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -0.0654 1.2128 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 22 34 1 0 34 35 1 0 35 36 2 0 35 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 27 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 32 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 33 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 49121 1 0 M END