HMDB0047092 RDKit 3D TG(24:0/18:0/22:4(7Z,10Z,13Z,16Z)) 195194 0 0 0 0 0 0 0 0999 V2000 -3.1137 2.9342 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 4.3851 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 5.2874 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 5.0467 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 5.2246 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 5.0052 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 4.1282 -3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 3.2344 -4.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 1.7941 -4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 0.8821 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 1.2139 -2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 0.4422 -3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -0.3751 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.6309 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -2.0951 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -2.6518 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -1.9281 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -2.2307 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -3.6919 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -4.3206 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -5.7848 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -6.4502 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -7.4186 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -6.0051 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -6.4317 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -5.4579 -3.0521 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1880 -4.1375 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -3.0876 -3.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -3.1050 -4.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -4.2075 -5.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.9882 -5.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -0.6428 -5.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.3898 -4.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.9465 -3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 1.1629 -2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 0.1149 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 0.2087 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -0.8686 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -1.0731 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 -0.1307 2.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 1.2319 2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 1.8258 3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 3.1367 4.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 4.2838 3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 5.5407 3.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 6.7945 3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 6.8382 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 8.1736 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 8.3396 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 8.2593 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 8.4525 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8345 8.3681 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 7.0402 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -5.5998 -3.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -6.1153 -4.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -6.4234 -5.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.2674 -4.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -4.9586 -4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 -5.0798 -4.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 -5.9779 -3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 -6.1002 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -7.0168 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 -6.4930 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 -5.1662 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 -4.6812 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -3.3779 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 -2.8397 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 -3.6828 3.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -2.9684 4.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -2.6679 4.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.9456 5.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 -0.6206 6.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 0.0522 7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 2.7139 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.7664 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 2.2123 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 4.6461 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 4.4442 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 5.1241 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 6.3658 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 4.1244 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 5.8819 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 6.3282 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 4.7082 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 5.6562 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 4.0110 -4.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 3.3943 -3.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 3.3869 -5.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.4158 -4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -0.1577 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 0.9939 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 2.2644 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 0.5954 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.9458 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -0.4161 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -0.0727 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -2.8036 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 -3.7726 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.8477 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -2.2217 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -1.6720 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -1.9142 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -4.1958 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.8115 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -4.2304 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -3.8239 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -5.8854 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -6.2285 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -6.2201 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -7.4573 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -5.8605 -3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -3.7416 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.3400 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -2.1474 -6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -1.9004 -6.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 0.1334 -5.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -0.6042 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -1.1947 -3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 -0.4174 -4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 1.7790 -4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 1.1435 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 0.9269 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 2.1829 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 0.2277 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -0.8928 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.0617 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 1.2385 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -1.8490 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -0.8773 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -2.0740 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -1.3758 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -0.6251 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.0294 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.1678 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 1.8685 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 1.7648 4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 1.0650 4.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 3.4768 5.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 3.1482 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 4.0846 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 4.4115 3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 5.6195 4.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 5.3892 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 7.6346 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 7.0285 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 6.7220 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 5.9889 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 8.9746 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 8.3493 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 7.6370 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 9.3571 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 7.3512 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 9.1073 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 9.5090 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 7.7964 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 8.5496 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 9.1978 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 6.1854 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 6.9263 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 7.0544 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 -7.0583 -3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -6.6318 -5.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -4.4019 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -4.3455 -5.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 -4.0804 -4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -5.4444 -5.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -5.6698 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 -7.0145 -3.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -6.5692 -4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -5.1142 -3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4606 -7.2566 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 -7.9791 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 -7.2076 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -6.3772 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8077 -5.2260 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 -4.4224 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -4.6929 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -5.4527 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 -2.6284 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9589 -3.4350 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 -1.8769 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -2.5031 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -4.6682 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5692 -3.8787 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 -2.0054 4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -3.5494 5.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 -3.5725 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -1.9936 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -1.7143 5.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.5655 6.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -0.7325 6.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.0673 5.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -0.3792 8.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.0274 7.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 1.1356 7.3174 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 1 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 51 52 1 0 52 53 1 0 26 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 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 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 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 52156 1 0 52157 1 0 53158 1 0 53159 1 0 53160 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 73195 1 0 M END