HMDB0045223 RDKit 3D TG(18:0/22:2(13Z,16Z)/20:3n6) 181180 0 0 0 0 0 0 0 0999 V2000 4.9625 4.7320 -7.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 6.1556 -6.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 6.4240 -5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 7.8204 -4.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 7.9052 -3.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 6.8356 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 5.8565 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 5.7494 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 4.4559 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 3.5626 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 3.6681 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 2.5500 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 2.6751 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 3.9836 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 4.1917 3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 3.2108 3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 3.3650 5.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 2.3532 5.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 2.3754 6.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 1.3529 7.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 0.2617 7.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 1.6131 6.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 0.7354 6.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 1.4552 5.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6801 2.6689 6.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 3.6571 6.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 4.2611 5.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 3.8667 4.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 5.2687 5.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 5.6106 3.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 4.7083 2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 3.3869 2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.6663 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.3205 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 0.3816 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -0.0552 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -0.7949 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.2928 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -2.0330 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -2.6471 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 -1.5883 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -2.0448 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 -2.7828 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9820 -2.1186 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -1.6493 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 0.4871 5.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.0699 4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 0.6208 3.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -0.9472 3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -1.1250 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2503 -2.1419 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -2.0675 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -3.0492 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 -2.9469 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 -3.9783 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 -3.6975 -3.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3060 -2.3506 -3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6801 -2.0291 -4.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -1.8944 -4.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -1.5475 -6.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 -2.2151 -6.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -3.4709 -6.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -3.2233 -6.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -3.8989 -6.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -5.0315 -7.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -6.2255 -6.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -7.4789 -7.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -8.6355 -6.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -8.9285 -5.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 4.0384 -6.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 4.6049 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 4.4852 -8.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 6.8855 -7.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 6.2774 -7.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 6.4016 -5.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 5.6348 -4.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 8.5980 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 7.8637 -5.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 7.9181 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 8.9350 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 6.8974 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 5.0836 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 6.5253 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 5.7908 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 4.2366 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 2.6368 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 3.3314 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 4.6135 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2163 1.5192 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.7788 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 4.8263 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 4.1115 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 5.2353 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 4.1277 3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 3.0614 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 2.1915 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 3.1311 5.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 4.3806 5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.4586 4.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.3490 5.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 2.0236 7.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 3.3735 7.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -0.1425 5.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 0.4569 7.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 1.6815 4.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 2.4307 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 3.1994 6.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 4.9505 5.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 6.1970 5.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 6.5554 3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 6.0198 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 4.6182 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 5.2175 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 3.5238 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 2.7596 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 3.2705 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 2.5264 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 1.4783 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 0.8563 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -0.5320 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 0.8024 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -0.7756 3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 0.7468 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 -0.1056 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -1.6634 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -0.4421 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -2.0067 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -1.4142 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -2.8564 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -3.2815 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -3.3052 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -0.7797 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 -1.0770 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 -2.6749 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -1.1364 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6922 -2.9795 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 -3.8469 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 -1.2277 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 -2.8257 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -1.7358 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 -0.5465 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -2.1996 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 -1.8653 4.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 -0.4622 4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -0.1455 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -1.3338 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 -3.1531 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3181 -1.9287 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 -1.0146 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -2.2504 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 -3.0273 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -4.0889 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3579 -3.2262 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -1.9465 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1120 -4.9755 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -3.8633 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 -4.4521 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 -3.8263 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0790 -1.5268 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 -2.2890 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0026 -2.6870 -5.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0519 -0.9988 -5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -2.6698 -4.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 -0.9561 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -0.6238 -6.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -1.9379 -7.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -3.9022 -5.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -4.2204 -7.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -2.3946 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -3.6370 -6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -5.3761 -7.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -4.9078 -8.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -6.3355 -5.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -5.9896 -6.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -7.3376 -8.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -7.7590 -7.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -8.3071 -6.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -9.5432 -7.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -8.2758 -5.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -9.9682 -5.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -8.7553 -4.7657 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 24 46 1 0 46 47 1 0 47 48 2 0 47 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 2 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 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 0 23104 1 0 24105 1 6 25106 1 0 25107 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 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 61166 1 0 62167 1 0 62168 1 0 63169 1 0 64170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 67175 1 0 67176 1 0 68177 1 0 68178 1 0 69179 1 0 69180 1 0 69181 1 0 M END