HMDB0042545 RDKit 3D TG(14:0/18:3(6Z,9Z,12Z)/20:0) 161160 0 0 0 0 0 0 0 0999 V2000 0.9010 3.7277 3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 3.1108 4.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 1.7010 4.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 1.0403 5.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.3301 5.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.3819 5.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -2.1459 4.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -2.0833 3.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -2.0097 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -1.0472 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.1474 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 1.4656 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 1.8406 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 0.9775 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 1.1641 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 0.2793 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 0.3307 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 1.6128 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 1.6231 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 2.8603 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 4.0414 -0.6437 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6327 4.9351 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 4.1961 1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 4.7756 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 5.9915 2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 4.1931 4.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 2.7243 4.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 1.8337 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 0.3664 3.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -0.5274 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.9855 3.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -2.8217 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -4.2898 2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -4.8659 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -4.7864 4.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 -5.5324 3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0525 -5.4542 3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9402 -6.2399 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 4.7856 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 5.1780 -2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 4.2819 -3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 3.0561 -3.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 4.5749 -3.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 4.6646 -5.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 3.4311 -6.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 2.1811 -5.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.2271 -6.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.9038 -6.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.5958 -4.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 1.6417 -4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 1.6304 -4.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 0.6997 -3.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -0.7376 -3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -1.2529 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -2.7518 -2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -3.4573 -3.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -3.2186 -3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -3.9694 -5.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -3.8702 -5.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -4.3354 -4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -3.6194 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 3.0003 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 4.0176 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 4.6102 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 3.0412 5.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 3.7167 5.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 1.8701 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 1.0851 3.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 1.7203 6.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 1.1006 6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -0.6304 6.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.3045 5.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -1.5353 5.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -2.9056 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -3.0612 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.2492 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -2.9012 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -1.2343 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.1524 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 0.1264 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 2.3235 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 2.9740 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 1.3277 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.0557 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.0258 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 2.2372 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 0.5005 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -0.7767 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -0.4216 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -0.0597 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 3.7183 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 5.7779 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 5.2046 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.4657 4.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 4.6977 5.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 2.3687 5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 2.5485 4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 2.0586 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 1.9308 3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 0.1725 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 0.2919 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 -0.2300 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.4440 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -2.0684 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -2.3068 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -2.5933 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -2.5124 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -4.3941 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -4.8414 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -4.4061 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -5.9407 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6698 -5.2970 5.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -3.7478 4.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3673 -6.5806 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 -5.0060 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1512 -5.9138 4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4300 -4.4071 3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 -7.2707 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9315 -6.3920 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0265 -5.7517 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 5.7483 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 4.2311 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 3.8598 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 5.5702 -3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 5.4938 -5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 4.9153 -5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 3.6588 -7.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 3.2904 -5.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.3870 -6.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 1.8154 -4.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 3.0947 -6.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.3147 -7.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.0641 -6.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 0.9144 -6.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 0.3579 -4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -0.3265 -4.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 2.6594 -4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 1.4656 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.6819 -5.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 2.6998 -4.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 0.8732 -4.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 1.0970 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -1.2139 -4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 -1.2387 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -0.8550 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.8354 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -3.0462 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -3.0802 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -4.5461 -3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -3.1182 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -2.1813 -3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -3.6845 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -5.0473 -4.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -3.6024 -5.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -4.4464 -6.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -2.7902 -5.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -5.4538 -4.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -4.2950 -5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -3.5277 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -2.6254 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -4.2392 -2.3507 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 36 37 1 0 37 38 1 0 21 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 1 22 92 1 0 22 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 61161 1 0 M END