HMDB0067684 RDKit 3D TG(i-22:0/i-18:0/21:0) 194193 0 0 0 0 0 0 0 0999 V2000 5.8332 -5.0690 -8.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 -5.0570 -7.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -4.0876 -5.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -3.9380 -4.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -5.2320 -4.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -4.8560 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -5.9503 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -7.1076 -2.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -8.2676 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -8.0113 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -7.3296 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -6.9821 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -6.1678 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -6.8369 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -5.8611 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -4.9081 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -3.9682 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -4.5838 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -5.2580 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0172 -4.4801 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3716 -3.7860 2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4429 -4.3453 4.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6798 -2.5846 2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 -2.0436 4.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.8512 3.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9397 0.2565 3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 0.0408 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 -0.1439 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.0932 1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -0.3797 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 0.9602 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 1.7782 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 1.1352 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 1.9734 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 3.3207 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 4.0549 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 4.3027 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 4.9522 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 5.2059 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 5.7351 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 5.9874 2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 7.0675 3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 7.3010 4.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 6.0680 5.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 6.3111 6.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 5.1697 7.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 3.8396 7.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 2.7673 8.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 1.4206 7.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 3.0952 9.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -1.3298 3.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.2805 3.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -0.7561 5.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -1.7498 3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -0.7150 2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -1.2673 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -0.2875 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -0.8678 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 0.1391 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.3708 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 0.5303 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 0.7898 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.3145 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 1.6128 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 2.1053 -4.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 2.4682 -5.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 2.9269 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 3.3594 -7.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 2.2695 -8.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.6487 -7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -4.0638 -8.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 -5.0491 -7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -5.8848 -8.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -4.7212 -7.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -6.0369 -6.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -4.4329 -5.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 -3.0643 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -3.1312 -4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -3.5409 -5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -5.4620 -3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -6.0055 -4.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -4.0922 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -4.3333 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -6.1729 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -5.3860 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -7.5224 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 -6.7712 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -8.7522 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -9.1012 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -8.9497 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -7.3387 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -8.1143 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -6.4795 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -7.9283 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -6.5104 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -5.7022 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -5.2604 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -7.6233 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -7.4555 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 -5.3122 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -6.4555 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 -4.2862 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -5.4927 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 -3.5426 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -3.1105 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 -3.7447 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -5.2683 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1017 -5.7194 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8417 -6.1975 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8223 -5.1475 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -3.7621 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -2.7754 4.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 -1.7427 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 -0.4991 4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 1.2319 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9067 0.4265 3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9252 -0.9243 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -1.0016 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9562 1.4763 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 0.7606 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 2.7138 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 2.1481 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.9975 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 0.1643 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 2.0274 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 1.3838 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 3.9417 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 3.2740 -3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 3.5049 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 5.0082 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 5.0802 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 3.4611 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 4.2682 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 5.9440 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 4.2185 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 5.9368 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 5.0112 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 6.6783 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 6.2738 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 5.0164 3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 8.0209 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 6.7715 2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 7.4950 4.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 8.1971 4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 5.9418 4.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 5.2028 5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 6.5172 7.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 7.2458 6.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 5.1541 7.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 5.3966 8.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 3.8277 7.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 3.4902 6.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 2.7153 7.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.8340 7.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 1.5955 7.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.8675 8.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 2.2296 10.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 3.9415 9.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 3.2478 10.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -2.7020 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -2.1010 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -0.4496 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.1774 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -2.2590 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.5021 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 0.6388 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -0.0288 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -1.0225 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -1.8323 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 1.0454 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 0.3729 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -0.6492 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -1.3655 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 1.5564 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 0.0816 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 -0.2427 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 1.3417 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 2.2001 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 0.5463 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3972 0.6852 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 2.3217 -3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 3.0373 -3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 1.3653 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.5089 -6.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 3.1962 -5.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 2.0701 -6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 3.7299 -5.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 4.2694 -7.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 1.6669 -8.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 2.7448 -9.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 1.5768 -8.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 2.6504 -7.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 4.1554 -8.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 4.2319 -7.1209 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 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 48 50 1 0 25 51 1 0 51 52 1 0 52 53 2 0 52 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 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 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 0 24113 1 0 25114 1 1 26115 1 0 26116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END