HMDB0047106 RDKit 3D TG(24:0/20:0/20:1(11Z)) 201200 0 0 0 0 0 0 0 0999 V2000 -5.5309 2.3706 -4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 3.7376 -3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9775 3.8443 -2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 5.1929 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 5.4634 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 6.8277 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 7.2790 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 6.3373 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 6.7927 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 7.1015 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 7.0176 3.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 6.0798 4.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 6.4889 5.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 5.6078 6.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 4.1669 6.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 3.3698 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 1.9275 6.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 1.1783 6.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.2909 6.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -0.6492 5.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.2181 4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 -1.9584 5.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -2.4684 4.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.1679 2.9037 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5583 -2.7642 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -2.6928 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.6712 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.5551 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.8341 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -0.5946 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.5305 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -0.5251 -3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.3928 -4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -1.3739 -5.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -2.7949 -5.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -3.0674 -4.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -4.5840 -4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -4.8041 -3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 -6.2109 -3.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -6.9603 -2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -8.3085 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 -9.1322 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -9.5682 -3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -10.3064 -2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -9.4476 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -8.3750 -2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -7.5457 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -6.5178 -3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -5.6556 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -4.6657 -3.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -3.7813 -4.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -2.6941 2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -1.7793 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -0.5725 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -2.3091 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -1.1702 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -0.2076 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 0.9288 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4638 1.7328 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 2.4995 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 3.6190 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 3.5644 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 2.8780 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 3.4888 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 2.8950 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 3.0384 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.6232 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 1.2559 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 0.6395 2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 1.3523 3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 1.3408 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 2.0432 4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 3.4622 4.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 1.6277 -3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 1.9695 -4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5097 2.3674 -4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 4.5576 -4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 3.8222 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 2.9981 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0675 3.7696 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 5.2000 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 5.9608 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 4.6662 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 5.4408 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 7.5602 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 6.9141 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 8.3055 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 7.3322 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 6.1669 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 5.3873 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 6.8683 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 7.4428 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 6.8687 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 8.0532 3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 6.0401 5.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 5.0719 4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 7.5132 5.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 6.6036 4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 6.0450 6.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 5.6762 7.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 4.0909 5.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.7431 5.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 3.5202 8.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 3.8363 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 1.8285 6.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 1.4749 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 1.3989 7.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 1.6078 5.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 -0.8127 7.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -0.7010 5.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -3.5638 4.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -1.9783 4.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.0794 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -3.8800 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -2.4174 3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 -1.9862 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.7505 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 0.2813 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -0.4948 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -1.3849 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.3827 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 0.3522 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.4012 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 0.5966 -5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -0.1164 -4.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -1.3113 -6.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -1.0295 -6.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -3.2153 -4.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -3.3652 -6.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -2.6093 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -2.7769 -5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -5.0710 -5.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -4.9998 -4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -4.2276 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 -4.3872 -4.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4247 -6.2688 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 -6.7873 -4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -6.3997 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -6.9818 -3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -8.1825 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -8.8846 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -8.5679 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -10.0112 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -8.7057 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -10.3021 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -10.8831 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -11.0759 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -10.1024 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -9.0407 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -7.7562 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 -8.8365 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -8.1687 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -6.9673 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -5.8733 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -7.0527 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -6.2063 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 -5.0280 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -4.0384 -3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -5.2354 -4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 -4.0137 -5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.7269 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -3.8998 -3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 -2.9873 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -2.8545 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -1.6832 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -0.7096 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 0.2750 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 -0.7168 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 1.5487 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 0.4463 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 1.0371 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 2.4200 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 1.7285 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 2.9432 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 4.3506 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 4.3070 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 4.6671 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 3.2729 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 1.7822 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 3.1102 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 3.3500 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 4.5765 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 3.5285 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 1.9057 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 2.5639 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 4.1440 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 3.3736 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 2.9106 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 0.5827 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 1.0620 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 0.4244 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -0.3798 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.6731 4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 2.3227 3.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 1.7952 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 0.2908 3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 2.0988 4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 1.4883 5.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 3.5081 5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 4.1984 4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 3.7317 3.3586 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 1 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 24 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 1 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 71 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 23111 1 0 23112 1 0 24113 1 1 25114 1 0 25115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 50159 1 0 51160 1 0 51161 1 0 51162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 69192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 72197 1 0 72198 1 0 73199 1 0 73200 1 0 73201 1 0 M END