HMDB0009105 RDKit 3D PE(18:2(9Z,12Z)/22:0) 141140 0 0 0 0 0 0 0 0999 V2000 -18.1151 -5.5302 -2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0287 -4.6139 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9716 -5.1609 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6519 -5.2240 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1742 -3.8387 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0980 -2.8983 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0566 -2.2634 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7161 -2.4631 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8105 -2.9855 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7193 -2.3879 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2818 -1.1131 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8869 -1.3106 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4497 -0.0025 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 0.0320 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 -0.3418 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 0.4625 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 1.9056 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 2.4476 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 3.7063 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 1.7532 -0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 2.2197 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 2.4308 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6469 2.9004 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 4.2924 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 4.7200 2.6222 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0672 4.3801 3.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 3.8362 2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 6.3523 2.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 7.0848 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 8.5558 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 9.0756 3.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 2.9760 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 2.3619 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 1.1540 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 3.2110 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 3.7194 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 2.5711 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 3.0569 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 2.0797 2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 1.7206 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 1.1911 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 0.8198 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8044 1.9964 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2264 2.1278 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 1.3414 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6597 -0.0024 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6779 -1.0850 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2980 -2.4441 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2580 -2.8882 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0472 -4.1324 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1331 -4.0661 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7518 -3.6653 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9673 -3.6986 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5837 -5.0604 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7721 -4.9405 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7101 -6.5135 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1818 -5.5918 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5347 -5.1493 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7914 -3.5813 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0066 -4.6505 -0.7554 H 0 0 0 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4.4548 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 4.1977 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.9359 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 1.8943 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 3.4134 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 3.9988 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 1.1110 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 2.4464 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 1.0055 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 2.6978 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 2.0089 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 0.3148 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 0.0320 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 0.4391 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6683 2.3430 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2758 2.8758 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3264 2.0932 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 3.2502 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3059 1.9495 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 1.3764 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0304 0.0675 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6421 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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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 22 32 1 0 32 33 1 0 33 34 2 0 33 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 1 23 90 1 0 23 91 1 0 27 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 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 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 0 53136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 M END