HMDB0070222 RDKit 3D TG(i-24:0/i-18:0/i-22:0) 203202 0 0 0 0 0 0 0 0999 V2000 2.0138 8.5605 -3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 9.7260 -3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 9.2351 -4.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 10.4173 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 10.9543 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 11.6391 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 10.7561 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 9.5112 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 8.5944 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 7.3342 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 6.6028 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 5.3288 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 4.2588 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 3.8703 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 2.7164 2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 2.3142 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 1.9684 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 1.5370 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 1.2811 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 0.1915 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 -0.0001 -2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -0.9138 -3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -0.8238 -4.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -1.0750 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 -1.0542 -4.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -1.3473 -2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -1.6165 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.9376 -0.7863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4454 -3.0017 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.5796 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -4.5317 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -4.8542 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -5.1536 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -4.2137 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -4.7956 5.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -4.9896 5.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -5.5882 6.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -5.8232 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -6.6155 5.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -6.0562 4.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -7.1447 3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -6.8485 2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -6.3341 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -6.2731 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -5.7501 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 -4.2727 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -3.4756 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -2.0004 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.4591 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 0.0482 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 0.7329 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 0.3923 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 2.2361 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -1.0536 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.1461 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.1114 1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.3467 2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -0.9255 3.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.2158 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 -0.0456 3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -0.6376 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 0.3831 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 -0.2699 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 -1.0061 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0766 -1.7068 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -2.2798 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1604 -3.0799 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9556 -3.4619 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0524 -4.3219 -3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1153 -5.6366 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1809 -6.5754 -2.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5840 -6.0544 -2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9209 -6.9517 -4.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 8.4790 -4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 7.6160 -3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 8.5092 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 10.4306 -4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 9.9868 -5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 8.2899 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 8.9153 -3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 9.7585 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 11.2662 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 10.2140 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 11.7364 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 11.9909 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 12.5739 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 10.4512 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 11.3187 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 9.0402 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 9.8922 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 8.2544 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 9.1312 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 7.6014 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 6.7098 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 7.2376 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 6.4168 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 5.5612 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 4.9477 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 3.3488 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 4.5115 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 4.7802 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 3.4994 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 2.8908 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 1.8474 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 3.1031 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 1.3765 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 2.7857 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 1.1055 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 0.6280 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 2.2899 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4371 2.1862 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6069 1.0008 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 0.6431 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -0.7368 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 -0.3150 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5716 1.0383 -3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 -0.9173 -4.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9692 -2.0111 -3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -1.4684 -5.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 0.2224 -5.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -0.8071 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 -2.5149 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -2.6265 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 -3.6931 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.3784 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -5.2373 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -6.1323 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -4.0224 3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -3.2361 3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 -5.7506 5.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -4.0819 6.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -5.7714 4.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -4.0688 4.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -6.5316 6.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -4.9083 7.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -6.3178 7.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -4.8187 6.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -7.6166 5.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -6.9459 6.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -5.1778 4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -5.6624 3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -7.4802 4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -8.0026 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 -7.8005 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -6.0602 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -5.2704 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -6.9785 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -5.6756 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -7.3187 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -5.8574 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -6.3512 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -4.1409 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -4.0231 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -3.8167 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -3.7201 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 -1.6252 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -1.5227 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -1.9048 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -1.7527 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 0.3784 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 0.3566 -3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 0.5088 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.6850 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 0.8559 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 0.8508 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.3220 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.7543 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 2.5969 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 0.6410 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -0.0672 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -1.8406 4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -0.1419 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -1.9348 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -1.7180 4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.5797 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 0.5720 3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.3257 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -1.2164 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.1091 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 1.0103 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 -0.9500 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 0.5022 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -1.7940 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -0.3744 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8345 -0.9063 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -2.4770 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 -2.8524 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.4064 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0620 -2.4455 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3366 -3.9729 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9012 -2.5374 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 -3.9949 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9049 -4.4693 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0548 -3.8187 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1974 -5.6002 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 -6.1809 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0912 -7.5148 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9727 -6.4445 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1917 -6.5878 -3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6800 -4.9708 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7258 -8.0369 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0037 -6.4299 -4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7912 -6.6642 -5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 51 52 1 0 51 53 1 0 28 54 1 0 54 55 1 0 55 56 2 0 55 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 71 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 3 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 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 27121 1 0 27122 1 0 28123 1 6 29124 1 0 29125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 53168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END