HMDB0264357 RDKit 3D PA(18:2(9Z,11E)+=O(13)/18:4(6Z,9Z,12Z,15Z)) 112111 0 0 0 0 0 0 0 0999 V2000 11.8321 -0.1506 2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9123 -0.4747 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0104 0.3437 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8721 1.2501 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5621 1.5411 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 2.9383 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0839 3.3937 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 2.4841 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7364 2.6632 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 1.7253 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 0.3618 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 -0.7579 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -0.7863 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 0.3232 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 0.3997 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.4814 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.6706 -2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.9750 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -3.0646 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -2.1379 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 -3.4153 -0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1729 -3.7356 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -2.9365 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -1.5840 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -0.9604 -0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -0.9277 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 0.3456 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 0.0502 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.8992 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 -1.2105 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -0.0794 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8406 0.5568 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 1.6184 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 1.6578 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7345 0.6129 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0782 0.6623 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8419 -0.3995 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1994 -1.3482 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3085 -0.4025 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9272 0.9256 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5911 1.9929 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2512 3.3020 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8804 4.3380 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.6237 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -3.5168 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 -3.7566 2.7292 P 0 0 0 0 0 5 0 0 0 0 0 0 3.2059 -2.8764 3.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -5.3777 3.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -3.3516 2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8720 0.9391 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7453 -0.5775 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -0.6332 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1355 -1.5748 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9389 -0.3404 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0072 0.1730 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7743 1.8184 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8030 0.8109 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7006 1.4238 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8730 3.6864 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9112 4.4999 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9592 2.8820 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 1.4779 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 3.6683 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 2.0074 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 0.3161 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 0.1932 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -1.7838 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -1.8071 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 1.3279 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0068 0.1374 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 1.3263 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.4241 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 0.7356 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.3887 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.7073 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -0.4735 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -4.2149 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -4.8016 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -3.5646 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -1.6099 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -0.7245 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 0.8212 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 0.9982 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.0104 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.4113 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.6227 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -1.8854 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -1.5973 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 -2.0853 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 0.6708 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 -0.4947 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 1.0497 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4227 -0.2272 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 2.4470 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4551 2.4874 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3171 -0.2317 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5027 1.5134 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6485 -0.7141 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6691 -1.1497 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5166 1.2815 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0302 0.8460 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5339 2.1571 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0596 1.6605 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3515 3.1813 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9106 3.6547 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3475 4.1093 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7861 4.3826 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1689 5.3687 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -2.7730 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -4.6064 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -5.7765 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 -4.1879 2.6484 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 21 77 1 6 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 34 95 1 0 35 96 1 0 36 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 48111 1 0 49112 1 0 M END