HMDB0042079 RDKit 3D TG(14:0/14:0/20:3n6) 149148 0 0 0 0 0 0 0 0999 V2000 -1.6308 2.8560 8.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 2.2519 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 1.2928 9.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 0.0261 8.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.1337 7.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 0.8637 6.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 0.4033 5.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -0.9698 5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -1.6356 5.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -2.0928 4.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -1.9938 2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -3.3704 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -3.5647 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -2.6156 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -2.4501 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 -1.4994 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -0.1020 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 0.8632 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 1.1723 -2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 0.0784 -3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.9324 -3.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 0.1434 -4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.9685 -5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -1.0765 -5.7427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7678 -2.3707 -6.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -3.4981 -5.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -4.3764 -5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -4.2530 -5.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -5.5270 -4.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -4.9506 -2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -4.1859 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -3.4982 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.8693 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -2.0466 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.8054 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.0161 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 1.2730 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 1.1003 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 2.4206 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 3.2358 2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 4.5232 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -0.0128 -6.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.9055 -6.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 0.7507 -4.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 1.9710 -6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 2.7683 -6.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 3.4787 -4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 4.3448 -4.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 3.5846 -3.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 4.5759 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8025 3.9293 -2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5902 2.9195 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 3.5293 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 2.4546 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 1.7937 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 0.7380 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 1.2886 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 3.9121 8.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 2.3962 8.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 3.0339 7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 3.1273 10.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 1.8507 10.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 1.0871 10.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 1.8181 8.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -0.7034 9.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.5148 8.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -0.8783 6.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 0.7622 7.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 1.9017 6.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.0272 5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -1.5374 5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -0.8068 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 -1.7426 6.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -2.5687 4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -1.6485 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -1.2978 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -4.1365 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -4.5751 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.7006 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -3.1853 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -3.4616 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -2.2938 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 -1.9691 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -1.6741 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 0.3482 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -0.0368 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.6448 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 1.8653 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 1.9489 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 1.7128 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -1.8497 -5.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -0.6669 -6.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.8879 -4.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.5020 -7.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 -2.1804 -6.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -6.1825 -4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -6.0884 -4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -4.3416 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -5.8162 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.5029 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -4.9513 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -4.2884 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.7512 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -2.3545 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -3.7414 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -2.6639 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -1.6683 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -0.1891 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -1.1621 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 0.1783 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -0.6276 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 1.9360 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 1.8185 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 0.6516 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 0.4585 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 2.3008 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 3.0365 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 2.7249 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 3.5569 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 5.0696 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 4.1832 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 5.0979 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 1.4842 -7.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 2.6095 -7.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 2.0974 -5.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 3.4915 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 2.8722 -4.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 4.2083 -5.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 5.1856 -4.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 4.7630 -3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 3.0510 -4.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.8623 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 5.2217 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 5.2560 -4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4855 4.7120 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 3.4346 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 2.0604 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 2.5464 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6595 4.2860 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 4.0730 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.9593 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 1.6552 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 1.2257 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8034 2.4783 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 0.3118 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -0.0727 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 1.9796 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 0.4199 3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 1.6889 2.8566 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 1 0 20 21 2 0 20 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 2 0 27 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 24 42 1 0 42 43 1 0 43 44 2 0 43 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 23 91 1 0 23 92 1 0 24 93 1 1 25 94 1 0 25 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 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 41122 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 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 52137 1 0 52138 1 0 53139 1 0 53140 1 0 54141 1 0 54142 1 0 55143 1 0 55144 1 0 56145 1 0 56146 1 0 57147 1 0 57148 1 0 57149 1 0 M END