HMDB0113174 RDKit 3D PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 126125 0 0 0 0 0 0 0 0999 V2000 3.5985 -0.0405 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -0.8382 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -1.9569 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 -2.1168 -2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -1.2023 -3.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.9081 -5.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.9863 -5.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -1.4579 -5.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -0.6370 -4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.9976 -3.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -2.2918 -3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -2.3497 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -1.8043 -2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 -0.3249 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 -0.0655 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8987 1.3284 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 2.0912 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 2.4552 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 2.4887 -2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 2.7910 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 3.1524 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 2.2426 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 2.0839 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.5462 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 1.1426 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 1.4305 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 0.0352 2.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -0.9990 2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.4162 2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.3601 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -4.8014 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -5.2301 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -6.6516 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -7.1579 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -6.3774 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -6.6340 3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -5.7369 4.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -4.2986 4.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 -3.4974 4.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -2.0220 4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -1.2325 4.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 0.2415 4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5822 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 4.7400 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 6.3159 0.8378 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0955 6.4225 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 7.4539 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 6.5068 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 7.4896 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 7.6965 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 6.4665 0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 6.5325 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 0.9657 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.1289 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.5375 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.2302 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.1299 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -2.7012 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -3.0112 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -0.5398 -3.8720 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 3.1434 6.0981 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 6.8375 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 5.4890 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 7.1303 1.3581 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 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 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 21 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 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 21 82 1 0 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 47118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 52124 1 0 52125 1 0 52126 1 0 M END