HMDB0113033 RDKit 3D PE-NMe(15:0/22:2(13Z,16Z)) 135134 0 0 0 0 0 0 0 0999 V2000 -11.2962 6.8849 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4527 5.4216 2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6276 5.0840 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7693 3.6022 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9452 3.0831 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7986 3.4382 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9929 2.5858 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1101 1.1102 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2747 0.5532 -2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4193 -0.2964 -3.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2600 -0.7322 -2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0201 -0.3864 -3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 -0.7468 -2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.5324 -3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 0.8746 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 0.9404 -4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.6165 -3.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 1.6048 -2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 2.9497 -3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 4.0751 -2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 4.0253 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 3.0588 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 3.3141 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 1.8591 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 0.9824 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.2522 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -1.1304 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -2.0119 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -2.0927 1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -2.8603 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -3.9249 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -3.5013 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -4.7952 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -4.5820 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -3.7020 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 -3.5871 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 -3.0298 1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4903 -2.9667 2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5064 -2.4398 3.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9449 -1.0483 3.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 -0.5776 5.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 0.8192 5.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4943 1.2600 6.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.7537 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.9646 2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 1.7457 3.5050 P 0 0 0 0 0 5 0 0 0 0 0 0 2.8921 2.4635 4.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 0.0926 3.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 2.2588 2.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 2.1862 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 2.7134 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 2.6528 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 3.1248 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2067 7.1666 3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7016 7.2164 4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7756 7.5251 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3300 5.0464 3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5755 4.8570 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5704 5.6177 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8149 5.5066 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7302 3.3369 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9008 3.1100 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8693 3.6293 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1526 2.0371 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5536 4.5161 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1686 3.0365 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0902 0.8891 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 0.6567 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1696 0.8973 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5810 -0.6939 -4.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 -1.8749 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0084 -0.3578 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 0.7117 -3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 -0.9793 -4.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -1.8497 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -0.2534 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.2712 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -0.8101 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 1.0928 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 1.5518 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 1.9166 -5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 0.1812 -5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -0.3865 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 0.6266 -4.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 1.1947 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 1.5117 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 2.8571 -3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 3.2979 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 4.3785 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 4.9974 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 3.6877 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 5.0053 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 1.5806 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -0.8399 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -0.0161 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -2.2195 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -3.3679 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -4.6244 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -4.5600 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -2.8369 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.0452 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 -5.4146 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -5.3083 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -5.5232 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -4.0866 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -4.1713 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 -2.7261 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5615 -4.6173 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7889 -2.9944 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 -3.7334 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -2.0620 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 -2.3810 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -4.0110 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5247 -2.4106 4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 -3.1011 4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5596 -0.3371 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -0.9402 3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0381 -0.5681 5.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4071 -1.2834 5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0152 1.5086 4.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 0.8257 5.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 0.7209 7.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5114 1.0468 7.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 2.3488 7.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -0.0324 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 0.4655 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -0.1727 4.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 1.1414 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 2.8643 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 2.1795 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 3.7918 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 1.6594 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 2.7261 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 4.2407 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5846 2.7882 -1.7955 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 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 25 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 48127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 M END