HMDB0053593 RDKit 3D TG(20:2n6/20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)) 177176 0 0 0 0 0 0 0 0999 V2000 3.7668 5.8108 7.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 5.8175 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 5.0203 6.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 3.9473 6.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 3.3781 5.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 3.4297 4.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 2.4160 3.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 1.0076 3.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 0.4301 4.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.3268 4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -0.7175 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -2.1919 2.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.8711 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -2.1760 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -2.5480 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -2.4948 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -2.7687 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -1.6964 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.3876 -3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 0.3124 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 0.7584 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 0.4817 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.0916 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8399 -0.0257 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.8685 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -1.0023 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.0255 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -2.2910 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -2.3323 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -1.2104 -3.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -1.2709 -5.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -0.2391 -6.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 1.1020 -5.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 2.0382 -5.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 1.9232 -5.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 2.3098 -4.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 1.6326 -4.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 0.2129 -4.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 -0.6013 -3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -1.3398 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 -1.5822 -3.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4245 -0.9681 -4.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9342 -1.5299 -5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8472 -2.9589 -5.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -3.1651 -6.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8699 -2.5214 -7.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0755 -2.7577 -9.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -2.0962 -8.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 2.2079 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 2.7277 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 3.3601 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 3.4827 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 3.8791 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 5.1975 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 5.7954 3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 5.1075 4.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 4.9373 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 4.1985 2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 2.7491 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 1.9211 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 0.4824 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.4473 4.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.1535 5.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -1.1345 5.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -2.3105 4.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -3.4687 4.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -3.9682 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -4.4320 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -4.9712 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -5.4511 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -4.3876 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 5.9251 8.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 4.8797 7.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 6.6700 7.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 6.9057 6.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 5.5317 5.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 5.3842 7.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 3.4509 6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 4.1331 4.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 2.4679 5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 4.4499 3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 2.6522 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 0.5523 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 0.5620 3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 0.6047 5.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -0.7315 5.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.4897 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.1290 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 -2.8426 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -3.9801 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -1.0685 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 -2.3080 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -1.8533 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -3.5519 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -3.4057 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -1.6144 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 -2.8661 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -3.7138 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -2.0968 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3765 -1.6186 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -0.4950 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 0.3318 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 1.4761 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.4841 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -0.5540 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -2.3969 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -3.1330 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -2.2151 -3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -3.3028 -3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -1.3812 -3.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -0.2679 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -1.1195 -5.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -2.3066 -5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -0.4391 -6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -0.3818 -7.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 1.3026 -5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 3.0088 -5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 1.0181 -6.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 2.7462 -6.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 3.3494 -4.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 2.0147 -3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 0.1745 -4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.1565 -5.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -0.5435 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -1.9096 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 -1.3958 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9395 -2.7149 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6287 0.1231 -4.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4715 -0.9161 -5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 -3.5701 -4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8662 -3.4282 -5.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 -4.2354 -7.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1203 -2.7021 -6.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0009 -1.4394 -7.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8549 -3.0481 -8.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -3.8316 -9.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 -2.2048 -10.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 -1.5791 -9.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -1.3369 -8.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0126 -2.9047 -8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 1.9399 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 3.0144 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 4.1438 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 3.1198 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 5.8603 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 5.0554 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 5.9689 4.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 6.8755 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 4.0954 4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 5.6781 5.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 5.9982 3.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 4.5216 4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 4.2363 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 4.6772 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.5045 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 2.3894 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 2.2657 4.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 1.9127 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.4465 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 0.1751 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 -0.5449 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 -1.7898 5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -0.2465 4.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -0.8052 6.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -2.2391 5.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -4.2567 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -3.3523 4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.8893 4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -3.5497 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -5.2404 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -4.2320 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -5.8398 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -5.8466 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -6.2974 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 -4.2380 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -4.6756 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -3.4167 0.4880 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 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 2 0 26 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 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 2 0 63 64 1 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 1 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 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 62161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 66166 1 0 67167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 70173 1 0 70174 1 0 71175 1 0 71176 1 0 71177 1 0 M END