HMDB0289099 RDKit 3D PC(DiMe(11,5)/18:3(9,11,15)-OH(13)) 144144 0 0 0 0 0 0 0 0999 V2000 -3.2424 3.9041 -11.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 5.2504 -11.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 5.5652 -11.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 5.7631 -10.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 6.0763 -10.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 7.3876 -9.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 7.5307 -10.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 7.3221 -8.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 6.2344 -7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 6.2574 -6.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 5.1238 -5.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 4.9354 -4.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 4.1195 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 2.8003 -4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 1.8631 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.4850 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 0.4827 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 0.1790 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.8350 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.1758 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -1.4263 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -2.3810 2.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5864 -3.6443 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -4.2136 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -4.7434 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -4.6413 1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -5.3583 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -6.1502 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -7.3445 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -7.2117 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -6.6773 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -6.5246 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -5.5098 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -4.1108 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -3.0033 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -1.6558 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -0.5107 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.1586 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.1246 2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 2.1009 3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 3.4089 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 4.4296 3.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 4.1829 3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.0583 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 1.1099 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 2.0129 3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 0.0530 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -0.3441 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -1.9408 4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 -1.7085 4.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.2704 5.9350 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5083 -2.2075 6.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.2935 6.3065 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9279 -1.5187 6.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -2.6941 7.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -2.9360 7.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -3.0109 6.2543 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.5089 -2.0090 6.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -2.7830 4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -4.2952 6.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.9714 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 2.4307 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 2.3643 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 1.0514 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -0.4133 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 1.0014 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -0.1175 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 1.1478 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -2.6010 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -4.4277 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -3.4646 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -5.9578 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -4.5174 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -5.4251 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -6.4235 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -8.0234 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -8.0171 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -8.2632 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -6.6467 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -7.4687 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 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-4.4357 7.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -5.1408 6.0340 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 2 0 19 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 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 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 43 44 1 0 39 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 22 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 57 60 1 0 47 37 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 22 90 1 6 23 91 1 0 23 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 44123 1 0 46124 1 0 46125 1 0 46126 1 0 48127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 55132 1 0 55133 1 0 56134 1 0 56135 1 0 58136 1 0 58137 1 0 58138 1 0 59139 1 0 59140 1 0 59141 1 0 60142 1 0 60143 1 0 60144 1 0 M CHG 2 53 -1 57 1 M END