HMDB0042589 RDKit 3D TG(14:0/20:2n6/20:3n6) 163162 0 0 0 0 0 0 0 0999 V2000 -10.3452 1.1675 2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1045 -0.2980 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7090 -1.0355 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4876 -2.4780 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0774 -3.3443 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -4.6951 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7208 -5.3572 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4924 -4.7728 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 -5.6257 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 -6.1436 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -5.8864 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -7.0882 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -7.4063 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -6.6203 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -6.2369 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -5.3997 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -4.9812 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -4.1245 2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -3.6515 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -2.8374 2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -3.4724 2.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 -1.4510 2.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.8598 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.6323 2.2308 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2177 1.2208 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.1533 1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 1.7067 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 2.1873 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 1.7861 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.4135 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.8307 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 4.2019 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 5.5620 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 5.9500 -2.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 6.3814 -2.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 5.7824 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 5.8270 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 5.1366 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 5.1809 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 4.5008 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 4.5857 3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 0.9160 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5888 1.6079 2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 2.0858 3.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8726 1.8652 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3854 2.0157 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4434 3.1896 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 3.3396 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 2.1190 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.2942 -3.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 1.0608 -3.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -0.2113 -3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 -1.4108 -3.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -1.3675 -5.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.3832 -5.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -1.4440 -3.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -2.6535 -3.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -2.6084 -3.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -1.3993 -3.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -1.3790 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.4422 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -1.4368 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -2.5853 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6900 1.6276 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1946 1.7537 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3850 1.4024 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0766 -0.7235 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3611 -0.4371 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7915 -0.5366 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5591 -0.9707 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6767 -2.4737 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3989 -2.8396 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2979 -2.8386 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9814 -3.3035 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6979 -5.2324 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6798 -6.3511 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -3.8070 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -4.5591 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 -5.8031 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -6.7632 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -5.4719 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -5.0585 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -7.7476 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 -8.3562 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -5.7893 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -7.3148 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -5.6684 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -7.1947 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -6.0221 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -4.5313 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -4.4530 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 -5.8902 3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -4.7751 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 -3.2882 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -3.1430 4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -4.5526 3.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -1.2950 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -1.2016 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 1.0816 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 2.3210 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 0.7341 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 0.7285 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 2.2717 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 1.8105 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 2.3601 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 4.5399 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 3.9448 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 3.4916 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 3.9337 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 6.3374 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 5.6088 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 6.6620 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 5.0339 -3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 6.6384 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 7.5168 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 6.3205 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 4.7196 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 6.9189 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 5.5485 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 4.0562 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 5.5877 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4955 4.5360 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 6.2123 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 3.4154 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 4.9218 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 3.6665 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 5.4496 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 4.5658 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 1.0202 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2754 2.8501 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2086 2.0946 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 1.1033 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0668 4.1099 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 3.1134 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 4.1838 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 3.4787 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 1.2421 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 1.8980 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 3.1293 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 2.5517 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 0.9635 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 1.2217 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -0.3921 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -0.1646 -4.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -2.3134 -4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 -1.5485 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -1.3174 -6.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -1.3488 -6.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -1.4762 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -0.5552 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -3.6003 -3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.5627 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -1.4226 -4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -0.4328 -3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -2.2115 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.4353 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -2.4043 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -0.6473 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -0.4778 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -1.3683 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -3.2410 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -3.1399 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -2.1982 0.5367 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 2 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 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 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 23 97 1 0 23 98 1 0 24 99 1 1 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 63162 1 0 63163 1 0 M END