HMDB0045823 RDKit 3D TG(20:0/22:1(13Z)/20:3(5Z,8Z,11Z)) 189188 0 0 0 0 0 0 0 0999 V2000 -7.8213 0.4554 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4549 1.7491 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9965 2.0348 3.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6081 3.2931 4.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4410 3.7697 5.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1506 4.0829 6.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 2.9328 6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 3.3726 7.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 4.3501 6.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 4.2116 6.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 2.9984 6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 3.5220 7.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 3.4092 6.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.6979 5.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.5995 5.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 1.5053 5.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 2.4159 4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 1.5827 3.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 2.4153 2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 1.5252 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 0.9018 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 1.2462 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 0.3406 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 0.1360 -2.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3822 -1.0142 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -1.4891 -4.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -2.5989 -4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -3.0533 -4.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -3.3308 -5.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -2.8434 -6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -2.6753 -5.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -3.9540 -5.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -3.7522 -4.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -4.8488 -3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -5.1473 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -5.4354 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -6.6143 -2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -6.6593 -2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -7.7719 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -7.8536 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -6.5460 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -6.5527 -2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 -5.1087 -3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -4.8649 -2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 -3.4141 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9996 -3.0010 -4.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3038 -1.5165 -4.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 1.3306 -3.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 1.9777 -3.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.4168 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 3.2479 -3.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 3.8775 -3.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 3.1105 -4.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.8971 -3.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 3.2830 -3.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 4.0453 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 3.9419 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 4.5816 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 4.4408 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 3.0052 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7347 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 3.3278 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 2.6485 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 1.1878 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 0.5585 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -0.9203 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -1.6928 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 -1.5432 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 -2.4858 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -2.2907 2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.9060 2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8658 -0.3268 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7469 0.6863 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 0.1399 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 2.5633 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5386 1.5647 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0432 1.1588 4.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 2.2700 3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7325 3.2098 4.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3299 4.1244 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9808 2.9997 6.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1757 4.6602 5.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 4.5960 7.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 4.8976 5.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 2.4344 5.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 2.2179 7.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 3.9405 8.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.5170 7.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 5.2794 6.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 5.0252 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 2.3674 5.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 2.3651 7.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 4.0479 8.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 3.8058 7.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 3.4391 4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 2.3945 4.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.8322 6.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 0.6587 5.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 3.3320 4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 2.7155 4.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 0.8497 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 1.0640 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 3.2380 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 2.8870 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 -0.5826 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 0.8034 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.1855 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 -0.8036 -3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -1.8799 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -4.4593 -5.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -3.3486 -6.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -3.5824 -7.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -1.9190 -7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -2.3770 -6.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.9041 -5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -4.2149 -4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -4.7908 -5.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -2.8610 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -3.3721 -5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -4.5766 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -5.8026 -4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -6.0755 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -4.3028 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -4.5498 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -5.7827 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -7.5222 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -6.5689 -3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -5.6889 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -6.7233 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 -8.6972 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -7.5330 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 -8.1052 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 -8.6454 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -6.1456 -4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.7923 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 -7.2236 -3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 -6.7332 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 -4.3932 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3722 -5.0124 -4.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2301 -5.0729 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6211 -5.4663 -3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -3.2133 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 -2.7285 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6244 -3.5701 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 -3.1922 -4.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3715 -1.0160 -5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7060 -1.0845 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0470 -1.3649 -5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 3.9162 -3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 3.0077 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 4.8506 -4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 4.2213 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 2.1189 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 3.0434 -5.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 4.1793 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 4.8787 -4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 2.2292 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 3.3235 -4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 3.5831 -3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 5.0841 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 4.2981 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 2.8280 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 4.0588 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 5.6583 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 4.8948 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 5.0566 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 2.5506 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 2.4887 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 3.3940 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 1.7295 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 4.4200 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 3.1247 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 0.9220 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 0.6629 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 1.0026 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.8127 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -1.1386 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.3464 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -1.4813 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.7967 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -1.9151 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.5235 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -3.5233 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -2.3761 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -2.5806 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -3.0140 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6084 -0.9450 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -0.2624 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -0.4151 3.6348 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 1 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 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 45 46 1 0 46 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 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 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 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 0 23106 1 0 24107 1 1 25108 1 0 25109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 47148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 70185 1 0 70186 1 0 71187 1 0 71188 1 0 71189 1 0 M END