HMDB0046398 RDKit 3D TG(22:0/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) 199198 0 0 0 0 0 0 0 0999 V2000 -8.7633 2.2574 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9051 2.9964 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6506 3.7304 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 4.7446 2.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 5.5262 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 4.5652 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 4.6102 2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 5.6179 3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 6.2696 3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 6.1876 4.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 5.4317 5.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 6.3232 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 6.0541 7.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 4.8303 6.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 3.9865 8.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 2.7702 8.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 2.1114 7.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 0.7892 6.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -0.2282 6.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.0875 7.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -0.1816 6.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -1.3217 5.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -2.3326 5.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -1.3060 4.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.2959 3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -1.9167 1.9927 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8004 -2.5313 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -1.9595 -0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -2.4744 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 -3.4609 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -2.0325 -2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -0.5687 -3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -0.3761 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 1.0413 -5.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 1.5720 -4.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 3.0486 -5.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 3.5386 -4.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 5.0190 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 5.8301 -4.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 5.7475 -2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 6.4000 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 6.1605 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 4.6788 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 4.1857 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 2.7257 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.2370 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 2.4667 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 1.9922 -3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 2.1496 -5.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 3.5698 -5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 3.7189 -6.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.0522 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -1.2036 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 0.0038 2.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.8061 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.0877 3.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -2.7870 3.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -4.1313 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -4.8220 3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -6.1745 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -7.0867 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -8.4300 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -8.5026 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -7.8212 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -8.0414 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -7.2542 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -7.4492 -3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -6.5744 -4.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -5.1056 -3.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -4.7650 -4.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -3.3454 -4.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -3.1250 -4.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -1.7224 -4.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -1.5563 -5.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -1.8061 -6.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7398 1.7610 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 2.9673 4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0030 1.4657 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7804 3.6666 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1789 2.2119 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8603 2.9344 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8110 4.1589 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1037 5.4618 2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 4.2378 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8946 6.3686 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 5.8736 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 3.7783 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 3.8082 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 6.4302 3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 5.0729 4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 6.8448 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 6.6764 3.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 4.9973 5.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 4.5552 5.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 7.2180 6.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 6.7317 7.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 4.3513 5.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 5.2108 6.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 4.3955 8.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 2.2479 9.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 2.2134 7.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 2.7531 6.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 0.6909 6.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -1.2108 6.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -0.9800 8.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 0.7586 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 0.7424 5.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 -0.0502 7.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -2.2338 3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -3.3229 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -0.7800 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -2.3042 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -3.6264 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -2.6244 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -2.2582 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.0073 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -0.2001 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -0.8093 -5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -1.0034 -5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 1.1969 -6.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 1.6533 -4.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 1.6183 -3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 1.0194 -4.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 3.1244 -6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 3.6024 -4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 3.3617 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 2.9912 -5.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 5.1318 -6.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 5.4186 -4.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 6.9025 -4.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 5.5578 -4.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 4.7438 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 6.3479 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 7.5073 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 6.0361 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 6.4780 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 6.7430 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 4.6259 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 4.0529 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 4.2224 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 4.8402 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 2.1582 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 2.5920 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 2.7683 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 1.1694 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 3.5707 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 1.9634 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 0.9347 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 2.6473 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 1.8621 -5.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 1.4220 -5.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 4.1895 -4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 3.9343 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 2.8013 -7.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 3.7833 -7.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 4.6405 -7.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.1533 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6603 -2.7317 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -1.0887 4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.6730 4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -2.1867 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -2.8839 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -4.7189 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -3.9292 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -4.1769 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -4.9199 4.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -5.9546 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -6.6128 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -6.6416 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -7.2608 3.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -9.0627 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -8.9249 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -9.6036 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -8.2366 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -8.2138 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -6.7318 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -9.1029 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -7.7082 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -7.5853 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -6.1840 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -8.5003 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -7.3864 -3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -6.8832 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -6.6800 -5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 -4.5530 -4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -4.8304 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -5.4082 -3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -4.9821 -5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.1376 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -2.6469 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -3.3043 -5.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -3.8138 -4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -0.9935 -4.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -1.4929 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -0.6083 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -2.4171 -4.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -2.8769 -7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -1.4720 -7.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -1.2490 -7.1886 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 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 26 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 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 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 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 6 27112 1 0 27113 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 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 51156 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 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 66179 1 0 66180 1 0 67181 1 0 67182 1 0 68183 1 0 68184 1 0 69185 1 0 69186 1 0 70187 1 0 70188 1 0 71189 1 0 71190 1 0 72191 1 0 72192 1 0 73193 1 0 73194 1 0 74195 1 0 74196 1 0 75197 1 0 75198 1 0 75199 1 0 M END