HMDB0054448 RDKit 3D TG(22:2(13Z,16Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 181180 0 0 0 0 0 0 0 0999 V2000 3.8886 -1.7238 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -2.6542 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -3.1322 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -4.4039 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -5.5692 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -6.4022 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -6.7575 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -6.4951 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -5.7561 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -4.6509 2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -3.8700 3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -4.1149 3.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -3.3303 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -2.0860 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -2.0866 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.1446 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.0098 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 1.2441 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 1.3005 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 1.4400 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 2.6958 2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 3.2080 3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 2.6110 3.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 4.4984 3.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 5.0253 4.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 5.3227 2.9031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9629 6.5202 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 6.0645 1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 6.7695 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 7.9704 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 6.0464 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 6.1021 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 5.2560 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 5.5893 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 4.5274 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 4.7092 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 3.6169 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 2.2651 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.1191 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -0.1860 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 -1.4117 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 -1.4301 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6766 -2.3843 -3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 -3.5663 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 -4.8131 -2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 -5.7560 -3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -5.7011 -4.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 -6.8722 -4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -6.9503 -5.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -5.6884 -5.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -5.8370 -6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 5.8475 3.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 5.3749 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 4.5259 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 5.8158 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 5.6430 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4499 6.0134 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8987 5.9530 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7384 4.6079 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1873 4.7923 -2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0540 3.5945 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 3.1121 -3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 1.8941 -3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1289 0.7943 -3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8528 0.1173 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 -0.4796 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -1.2568 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -0.4399 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 -1.2847 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1222 -2.4321 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 -3.2567 3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -1.2407 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -0.9036 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -2.2664 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -3.4517 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.9990 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -2.3813 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -4.6560 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -5.2142 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -6.1004 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -6.7733 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -7.4172 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -7.5797 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -6.2630 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -6.1059 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -4.1855 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -3.8359 4.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -2.7762 3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -4.9686 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -3.6576 3.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -1.3016 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.7485 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -2.9386 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.2172 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 0.1239 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.0425 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.9638 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 2.0876 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 2.1439 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 0.4029 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 0.6299 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 1.2237 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 2.5754 3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 3.4930 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 5.9674 4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 4.2561 4.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 4.4980 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 6.8376 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 7.3426 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 5.0806 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 6.6705 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 7.1526 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 5.6958 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 5.3802 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 4.1670 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 5.4928 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 6.5502 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 4.4384 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 3.5644 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 5.6984 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 4.6443 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 3.7592 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 3.7011 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 2.2182 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 2.1020 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 1.1939 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 1.2033 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -0.2145 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.3035 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 -1.3160 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -2.2599 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4973 -0.6018 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 -2.3411 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -3.5556 -3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -3.5801 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4761 -4.9533 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9919 -6.6707 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -4.7732 -4.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7347 -6.0053 -5.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 -6.7365 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -7.8179 -4.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -7.1985 -6.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -7.7994 -5.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -5.4253 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -4.9084 -5.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -6.6029 -5.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -4.8887 -6.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -6.1874 -7.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0857 5.1760 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 6.8607 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7972 4.5879 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 6.2826 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5129 7.0780 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1197 5.4453 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9842 6.2268 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3612 6.7413 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 4.2106 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4174 3.8657 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2155 5.2301 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5340 5.5945 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8147 2.8306 -3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2785 3.9490 -4.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9177 3.8820 -4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 1.7215 -3.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 -0.0426 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1961 1.0783 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5482 -0.7119 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8521 0.8893 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 -1.1938 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 0.3328 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -1.7216 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -2.0641 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 -0.0574 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 0.4278 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -1.6681 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -0.6713 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 -3.1221 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -2.0515 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8408 -3.0466 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 -2.9910 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9669 -4.3328 2.8308 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 1 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 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 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 1 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 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 6 27108 1 0 27109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 51148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 71181 1 0 M END