HMDB0063905 RDKit 3D TG(i-20:0/a-13:0/10:0) 140139 0 0 0 0 0 0 0 0999 V2000 -0.0354 -4.8394 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -3.5791 7.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -2.7919 7.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -1.5193 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -0.7289 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -0.3227 5.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 0.5254 4.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 0.9931 3.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 -0.0341 2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -1.1219 2.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -2.3054 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -1.0384 2.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.1955 3.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -3.0529 1.9524 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3574 -4.4812 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -5.4286 1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -5.7027 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -4.9656 -0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -6.8748 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -6.4782 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -5.5228 -2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -5.1058 -3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -4.2235 -4.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -3.6192 -5.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -2.6580 -4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -1.4534 -3.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -0.4306 -3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 0.7507 -2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 1.7691 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 2.9832 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 2.6933 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 3.9558 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 3.6730 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 2.7006 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 2.4127 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 3.6239 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 1.3968 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -2.4893 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.9603 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -1.9707 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.3852 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -0.9140 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -0.3657 -3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 0.8245 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.9458 -2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 3.1552 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 3.7090 -3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 4.9619 -3.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 5.5679 -4.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 5.9819 -5.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 6.7771 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 7.3577 -4.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -5.1851 6.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -4.6096 6.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -5.6487 7.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -3.8205 8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -2.9186 8.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -3.4272 6.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -2.6073 6.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -0.8777 7.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -1.7672 8.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -1.3771 6.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 0.1611 7.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -1.2655 5.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.2074 5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -0.0273 4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 1.3813 5.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 1.6158 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.7804 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -0.4446 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 0.5248 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -1.8110 3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -2.7702 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -3.1162 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -4.5470 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -4.7616 3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -7.5990 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -7.3295 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -6.1030 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -7.3955 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -5.9822 -3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -4.6155 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -4.6535 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -6.0646 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -4.8562 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 -3.4846 -3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -4.4280 -5.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -3.0969 -5.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -3.0444 -3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 -2.2525 -5.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 -1.0235 -4.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -1.7788 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -0.0405 -4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.8317 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 1.2503 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.4483 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 2.1118 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 1.3347 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 3.5613 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 3.6616 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 1.9502 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 2.3054 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 4.6394 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 4.4984 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 3.3640 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 4.6484 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 3.1454 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 1.7408 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 1.9257 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 3.4744 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 4.5472 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 3.8717 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 1.7092 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 1.2102 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4103 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.6727 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -2.2637 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -0.2004 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.8167 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -1.1945 -4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -0.1328 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 0.5510 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.1881 -4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.6218 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 2.2521 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 3.9323 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 2.9119 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 3.9902 -4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 2.9487 -3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 4.7573 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 5.7285 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 4.7861 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 7.0875 -5.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 5.5581 -6.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 5.6410 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 7.5687 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 6.4714 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 6.5639 -5.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 7.7123 -4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 8.1585 -5.2817 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 2 0 10 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 2 0 17 19 1 0 19 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 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 35 37 1 0 14 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 49 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 13 72 1 0 13 73 1 0 14 74 1 6 15 75 1 0 15 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 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 36110 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 50133 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