HMDB0010476 RDKit 3D TG(18:2(9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 163162 0 0 0 0 0 0 0 0999 V2000 1.2516 -12.6697 4.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -12.0844 3.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -10.6666 4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -9.7467 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -10.0321 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -9.4879 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -8.5891 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -7.8865 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -8.1116 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -7.1913 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -5.8433 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -4.8693 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 -3.9251 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -3.6714 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -3.7526 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -2.7354 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -1.4054 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -1.1037 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.0617 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 0.8568 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 2.3085 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 3.1154 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 2.5434 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 4.3962 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 4.9596 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 5.2631 -1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3711 5.6080 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 4.4003 -3.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 4.3638 -4.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 5.4661 -5.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 3.1727 -5.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 1.9716 -5.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 1.4306 -3.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.9876 -4.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 0.4245 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 1.4175 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.8930 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.0030 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 2.6420 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 2.4604 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.4105 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 0.4328 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 0.2365 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -1.0330 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -2.2372 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -3.4567 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -3.4508 2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 6.3060 -0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 6.1575 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 5.0381 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.2079 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 6.8586 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 6.7365 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 6.3575 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 6.3109 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 5.9240 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 5.9441 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 5.5614 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 4.1810 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4951 3.8292 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1358 3.8958 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5847 3.4952 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7549 2.0990 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 1.0843 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3025 -0.3037 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -12.0678 5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -12.5618 3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -13.7419 4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -12.6006 4.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 -12.4043 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -10.3688 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -8.6973 3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -11.1115 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -9.5483 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -9.9225 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 -8.2943 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -6.7880 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -8.2076 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -9.0815 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -7.3913 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -5.7417 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -5.6957 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -4.9909 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -3.2506 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -2.7189 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -4.4891 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -4.7060 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -2.8577 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -1.4197 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -0.7262 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -1.7703 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 0.1146 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.6144 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 0.9412 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 2.6003 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 2.2488 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 5.9035 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 4.3211 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 4.3845 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 5.9520 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 6.3826 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 3.4415 -6.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 2.9220 -6.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 2.2639 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 1.1507 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 2.1555 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 0.5330 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.2669 -5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 1.9192 -4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -0.4625 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.0501 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 2.2251 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 1.8883 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 0.4239 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.0806 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 2.3721 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 3.4842 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 3.4798 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 2.3606 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 1.4570 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -0.3166 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.0452 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 0.1473 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -1.0876 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -1.0409 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -2.3258 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -2.3333 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -3.5291 3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -4.3364 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -4.4818 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -2.6968 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -3.2646 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 8.2020 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 7.2897 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 7.7066 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 5.9599 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 6.0260 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 7.7238 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 7.1724 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 5.4207 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 7.3178 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 5.6093 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 6.6024 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 4.8896 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 5.2715 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 7.0081 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 6.3059 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 5.6365 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 4.1714 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 3.4448 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0378 4.5568 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5991 2.7850 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 3.2076 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 4.9360 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1195 3.5609 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0566 4.1866 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4439 1.9700 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8653 1.8704 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5487 1.1501 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9858 1.2739 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4508 -0.2488 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 -0.9299 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1647 -0.8248 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 16 17 1 0 17 18 1 0 18 19 2 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 2 0 29 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 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 26 48 1 0 48 49 1 0 49 50 2 0 49 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 1 27100 1 0 27101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 47132 1 0 51133 1 0 51134 1 0 52135 1 0 52136 1 0 53137 1 0 53138 1 0 54139 1 0 54140 1 0 55141 1 0 55142 1 0 56143 1 0 56144 1 0 57145 1 0 57146 1 0 58147 1 0 58148 1 0 59149 1 0 59150 1 0 60151 1 0 60152 1 0 61153 1 0 61154 1 0 62155 1 0 62156 1 0 63157 1 0 63158 1 0 64159 1 0 64160 1 0 65161 1 0 65162 1 0 65163 1 0 M END