HMDB0095547 RDKit 3D TG(12:0/16:0/i-14:0) 137136 0 0 0 0 0 0 0 0999 V2000 -6.2621 -5.5835 -4.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7065 -6.1285 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 -5.3167 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 -5.9217 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0362 -5.1672 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -5.1959 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -6.5764 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -6.5710 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -5.8211 1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -5.8069 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -5.1625 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -3.7311 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.8481 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -1.4280 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -1.2456 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 0.1838 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.5346 1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 1.2130 0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 2.5427 0.8535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9199 3.4399 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 3.0860 3.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 3.0744 3.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 3.4278 3.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 2.7126 5.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 2.0694 5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 2.9314 5.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 2.0542 6.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 2.5356 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 2.9444 5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 4.1110 4.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 4.3737 3.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 5.5627 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 5.4849 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 4.3479 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 3.1529 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 2.4062 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 2.9352 -2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 4.0608 -2.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 2.2396 -3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 3.0914 -5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 3.5280 -5.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 2.3432 -5.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 2.8225 -6.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 3.6504 -5.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 3.1596 -4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 2.0243 -3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.6863 -4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -0.3906 -4.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.5481 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -0.9304 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -1.7324 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -5.2481 -4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 -4.6660 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3343 -6.3019 -5.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -7.1560 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7908 -6.1251 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 -5.4263 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -4.2503 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7107 -5.8069 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -7.0020 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -4.1248 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3601 -5.5752 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -4.6104 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -4.6475 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.2089 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -6.9771 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -7.6588 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -6.2160 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -4.7757 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -6.2656 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -6.8637 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -5.3172 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -5.1474 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -5.7187 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -3.6577 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -3.3661 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -2.8415 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -3.3140 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.8752 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.9379 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -1.5588 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -1.9065 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 2.5569 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 3.4137 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 4.4950 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 3.6677 5.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 2.0505 5.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 1.1357 5.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 1.7147 6.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 3.1251 4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 3.8278 6.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 1.0721 5.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.7656 7.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 3.3944 7.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 1.7408 6.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 3.1948 5.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 2.0540 4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 4.0719 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 5.0343 5.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 4.5641 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 3.4345 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 5.8014 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 6.4310 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 6.4354 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 5.4140 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 3.4056 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 4.5780 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 4.2132 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 4.1364 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 3.4276 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.2559 -4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 2.0423 -3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 3.9670 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 2.5468 -6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 4.3118 -5.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 4.0712 -6.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.8146 -6.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 1.6583 -5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 3.5354 -7.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 2.0253 -6.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 3.9458 -6.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 4.6666 -5.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 2.9915 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 4.0639 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 2.2428 -4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.8563 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.3973 -4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 0.6815 -5.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -0.0884 -4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -1.3262 -4.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 0.3308 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -1.5285 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -1.4488 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 0.0270 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.2447 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -1.3806 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 -2.4241 -3.2314 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 19 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 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 19 83 1 1 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 39111 1 0 39112 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 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END