HMDB0095158 RDKit 3D TG(12:0/13:0/18:0) 140139 0 0 0 0 0 0 0 0999 V2000 -5.7760 -2.1032 -12.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 -2.8596 -11.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 -1.9149 -10.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 -2.6998 -9.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 -1.8716 -7.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 -1.2910 -7.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -0.4804 -6.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.0886 -5.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 0.9968 -6.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 1.6197 -6.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 0.5392 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 1.1202 -5.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -0.0224 -5.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 0.5029 -5.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 1.2673 -4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.4224 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 1.3053 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 0.4993 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.7660 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 1.0829 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 0.3100 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 1.1631 3.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0469 0.3054 4.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -0.5504 4.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -1.4730 5.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.5462 6.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -2.3329 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -2.4979 6.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -3.3908 5.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -2.8236 4.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -1.4183 4.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -0.9353 3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2808 0.4583 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 0.9500 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 0.9003 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 1.4314 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 1.4173 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 2.0725 3.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.4296 3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 3.8150 3.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 4.4423 3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 4.5258 4.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 3.3907 4.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 3.3406 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 2.2996 3.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 0.8739 3.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 0.3731 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -1.0889 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -1.4631 3.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -2.9643 3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -3.4957 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -5.0006 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -1.5081 -12.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 -2.7959 -13.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 -1.3357 -13.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 -3.6312 -11.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3014 -3.2517 -11.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1157 -1.1014 -10.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 -1.5227 -10.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -3.5508 -8.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9514 -3.0717 -9.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -2.5690 -7.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 -1.0933 -7.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.6509 -8.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 -2.0829 -7.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -1.1716 -5.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 0.3684 -6.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -0.6838 -5.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 0.7303 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 1.8615 -7.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 0.4509 -7.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 2.2404 -5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 2.2900 -7.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.0477 -7.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -0.0870 -5.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 1.8190 -5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 1.7331 -6.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -0.6924 -4.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -0.5802 -6.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 1.1276 -6.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -0.4090 -5.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.5881 -3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 2.1915 -4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.3386 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -0.0448 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.0981 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.8501 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -0.4235 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -0.2798 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 1.8223 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 0.9734 5.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -0.2695 4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -3.2706 4.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -1.7578 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -2.9696 6.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 -1.5230 6.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -4.3856 5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -3.4198 6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 -3.4446 4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9587 -2.8447 3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -0.6981 5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -1.3813 5.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5605 -1.6535 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -1.0059 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 0.4998 4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 1.1828 3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 0.4199 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 2.0345 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 1.5027 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -0.1840 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8287 2.4524 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2905 0.7861 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8720 0.7511 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 0.9079 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 2.4338 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 5.4638 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 4.3295 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 5.4826 4.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 4.5662 5.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 3.6231 5.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 2.4367 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 3.2433 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 4.3269 3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 2.3721 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 2.4876 4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 0.7375 4.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 0.2746 4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 0.5404 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.8933 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 -1.6398 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -1.3895 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -1.1438 4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.0371 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -3.4687 4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -3.1618 4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -3.2894 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -3.0566 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -5.5007 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -5.4226 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -5.1701 3.0611 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 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 22 38 1 0 38 39 1 0 39 40 2 0 39 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 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 21 88 1 0 21 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 37113 1 0 37114 1 0 37115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END