HMDB0113181 RDKit 3D PE-NMe(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 130129 0 0 0 0 0 0 0 0999 V2000 0.8936 6.9382 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 5.4120 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 4.8381 -2.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 5.2760 -3.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 4.6991 -5.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 5.1797 -6.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 4.4524 -6.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 3.0217 -6.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 2.0729 -6.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 1.0609 -5.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.4671 -5.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 0.9759 -5.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 1.3751 -4.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 1.3952 -3.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 2.7569 -2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 3.2991 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 2.6214 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 2.4514 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 1.7442 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.4860 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 2.3498 2.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.2886 2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.1467 3.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 -0.0957 4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -0.6410 3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -1.9096 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -2.8330 3.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -2.0823 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -3.2713 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -3.0330 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -4.0917 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -3.8972 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -4.0473 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -3.8602 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -2.5176 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.6972 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -2.0893 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.0224 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 -1.3058 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -0.4199 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -0.8655 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 0.0462 3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -0.3788 4.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 0.5444 5.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -1.2092 4.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -2.4120 3.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -3.4425 4.2485 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0925 -3.9934 5.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.5650 4.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -4.6950 3.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -5.9551 3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -7.0095 2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -6.9769 1.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -7.9500 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 7.3643 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 7.2963 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 7.3640 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 5.1257 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 5.1233 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 3.7394 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 5.2106 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 4.9040 -3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 6.3736 -3.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 5.1443 -5.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 3.6244 -5.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 6.2867 -6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 5.0438 -7.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 2.9245 -8.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 2.7714 -6.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.2089 -6.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 0.4711 -5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -0.6533 -5.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 0.3491 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 0.9856 -6.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 1.7528 -4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 0.8793 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 0.8182 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.3705 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 4.3362 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 3.3445 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 1.6972 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.9068 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 3.4880 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 2.4405 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 0.8097 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 0.8150 4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.9888 4.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -0.5121 5.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -2.3498 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3962 -1.1637 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -3.2872 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 -4.2217 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -2.8960 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.0791 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -5.1193 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -3.9797 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -4.6759 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -2.8602 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -5.0509 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -3.2585 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -4.3295 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -4.5281 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -2.1327 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -0.6972 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.3912 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -3.1145 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -2.6533 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -1.3517 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 0.5882 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -0.3281 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 -0.8109 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -1.9327 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 0.0811 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 1.0697 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -1.4143 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 -0.3468 3.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 1.4355 5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 0.0146 6.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 0.8988 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.4298 5.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.8351 4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -3.2288 5.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -6.0270 4.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -6.2154 4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -6.8458 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -8.0332 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -6.0250 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -8.7531 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 -7.4549 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -8.3377 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 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 2 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 2 0 26 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 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 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 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 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 24 87 1 0 24 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 33100 1 0 34101 1 0 34102 1 0 35103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 49122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 54128 1 0 54129 1 0 54130 1 0 M END