HMDB0099221 RDKit 3D TG(14:0/8:0/i-21:0) 140139 0 0 0 0 0 0 0 0999 V2000 4.7056 -4.1639 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -4.1528 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -4.8434 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -4.8324 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -5.5321 2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -5.5913 3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -4.2270 4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -3.4084 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.0663 5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -1.1952 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 0.1183 4.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 1.0908 3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 2.3637 4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 3.3428 3.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 4.2266 3.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 3.3749 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 4.3017 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 4.3293 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8482 3.0148 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 2.3344 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 1.7271 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.7047 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 1.0519 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 0.3643 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -0.2547 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1246 -0.9279 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6355 -2.1289 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -3.3957 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 -3.6145 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -3.4324 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.3462 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -4.5756 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -3.5847 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 -2.5927 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.5823 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -0.6156 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -1.3366 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.2676 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -0.8929 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.1112 -3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 0.8680 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -0.6776 -4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 5.2741 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 6.4118 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 6.5565 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 7.3741 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 8.3254 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 7.9417 -3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 7.0134 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 6.6502 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 6.0032 -5.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 4.7156 -4.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -4.1130 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -5.0761 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -3.2580 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -3.0942 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -4.6221 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -5.8984 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -4.3468 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -5.3974 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -3.8040 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -6.5443 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -5.0160 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -6.1834 3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -6.1043 4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.3049 4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -3.7003 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -3.2515 3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -3.9782 5.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -2.1899 6.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 -1.5412 5.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.7309 3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -1.0831 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.5717 5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -0.0562 5.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 0.6449 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 1.3256 2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 2.0532 5.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 2.7777 4.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 4.1872 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 5.3198 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 4.7690 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 2.3193 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 3.1557 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 0.2813 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5711 1.7694 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 -0.3532 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 1.1777 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7529 0.5549 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8269 -0.9355 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 -0.1243 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1179 -1.1564 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -1.8177 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3253 -2.3347 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5456 -3.6372 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3920 -4.2712 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -4.7282 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 -3.1130 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -2.3642 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -3.6100 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -4.0469 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -5.3937 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -5.4093 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -5.1979 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -2.9955 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -4.1087 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -2.0013 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -3.1483 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -0.9644 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -2.0429 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 0.0117 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.0234 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -1.9452 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -1.9168 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 0.4431 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 0.2543 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.7129 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.3497 -3.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 0.8161 -4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 1.6567 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 1.3471 -3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.1576 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 -1.1948 -3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -1.4689 -5.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 -0.0174 -5.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 6.8435 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 7.9978 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 9.0812 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 9.0055 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.6180 -3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 8.8753 -3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 7.3995 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 6.0575 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 5.9509 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 7.5385 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 5.7026 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 6.6237 -5.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 4.9173 -4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 3.9186 -5.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 4.3983 -3.6419 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 2 0 14 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 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 40 42 1 0 18 43 1 0 43 44 1 0 44 45 2 0 44 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 17 80 1 0 17 81 1 0 18 82 1 1 19 83 1 0 19 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 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 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 41120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 42125 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