HMDB0009783 RDKit 3D PI(16:0/18:1(9Z)) 138138 0 0 0 0 0 0 0 0999 V2000 6.8192 -7.5755 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -6.6884 -3.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -6.3830 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -5.6724 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -5.4088 -2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -6.6658 -2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -7.6291 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -7.0114 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -7.9990 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -8.4752 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -8.0913 1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -7.5134 3.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -6.2804 3.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -5.8850 4.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -4.6575 5.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -3.4559 4.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -2.2078 5.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -1.0447 4.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -1.1818 3.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 0.2639 4.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.3182 3.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6122 2.0194 3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 2.9884 2.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 2.5181 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2688 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 3.3973 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 3.6075 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 4.3592 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 3.7372 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 3.3101 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 2.7586 -4.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 2.3210 -4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 1.7067 -6.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.2570 -6.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4139 -6.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 3.4343 -7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 4.5541 -7.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 5.5618 -8.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 6.7083 -8.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 7.4057 -7.0257 C 0 0 0 0 0 0 0 0 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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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 21 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 47 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 6 22 92 1 0 22 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 45127 1 0 47128 1 1 48129 1 0 49130 1 0 50131 1 0 51132 1 0 52133 1 0 53134 1 0 54135 1 1 55136 1 0 56137 1 0 57138 1 0 M END