HMDB0109452 RDKit 3D TG(i-18:0/i-24:0/i-17:0) 188187 0 0 0 0 0 0 0 0999 V2000 -2.7953 7.4737 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 6.2853 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 5.6139 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 6.6320 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 7.2565 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 7.5609 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 8.1617 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5894 7.1782 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 5.8689 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 4.8916 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3531 3.5552 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0102 2.9383 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 1.5758 3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 0.9944 2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -0.3877 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -0.8005 3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -2.2388 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -2.6538 3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 -4.1193 3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -5.0083 2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -4.9379 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -5.5089 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -5.1848 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -3.8863 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -3.0019 2.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -3.5121 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -2.2789 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6027 -2.3589 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -2.9986 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 -2.5997 2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.5360 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -3.4452 3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 -2.8084 4.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -2.5462 3.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9921 -1.9199 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7256 -0.6028 4.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 0.4337 3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 0.7550 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3947 1.8043 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 2.1936 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 3.2389 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2555 3.7025 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5035 2.5416 -2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1897 1.9073 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 0.7621 -3.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.0492 -4.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 0.9684 -5.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 -0.5292 -3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -1.5013 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -1.3035 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -0.6082 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.1877 -2.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -0.3319 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -1.5477 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -1.1006 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -2.3820 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -2.0920 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4803 -3.1620 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 -4.4337 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -5.3553 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -6.6048 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 -6.2914 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -5.6464 -4.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 -5.3957 -6.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -4.8302 -6.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -3.5190 -6.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -3.4045 -5.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 -2.3800 -6.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 7.8045 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 8.2948 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 7.1108 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 5.5291 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 5.7604 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 4.5123 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 6.0153 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 5.6505 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 7.2774 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 8.1834 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 6.4974 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 6.7176 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 8.3614 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 9.1277 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 8.2865 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6612 7.0763 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5554 7.6673 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 5.4307 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4108 6.0278 3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4471 5.3444 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4802 4.7597 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6267 3.6716 3.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1089 2.8893 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 3.5677 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 2.7745 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 0.9034 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 1.6965 4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 0.9508 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 1.6430 3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -0.3279 4.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 -1.1096 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -0.7827 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -0.0898 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -2.2567 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -2.9074 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -2.0098 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -2.4475 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -4.2043 4.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -4.3973 3.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -4.7614 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -6.0680 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 -5.4826 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -3.8765 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -6.6598 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -5.5377 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -5.8856 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -5.5981 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 -1.6822 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -2.7857 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -1.3065 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -4.4596 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -3.6364 4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 -1.9434 4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.5872 5.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1189 -3.4956 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 -1.9407 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 -2.6304 4.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7717 -1.8223 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0773 -0.6626 5.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 -0.2082 4.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 0.0771 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 1.3838 4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0673 1.1610 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -0.1067 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 1.2907 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 2.6509 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4729 1.3034 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1487 2.6864 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 2.9026 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 4.1481 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7215 4.5273 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2507 4.0892 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0426 2.9437 -3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1281 1.7829 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 1.4585 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 2.6315 -3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1751 0.0542 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1527 1.1692 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 -0.7840 -5.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 0.3579 -5.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 1.6438 -4.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 1.5514 -5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.2329 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -1.3498 -3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -0.9431 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -2.0607 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.5289 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.0443 -2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 0.4347 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -1.9727 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -2.3117 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -0.7933 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -0.3264 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -2.7924 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -3.0092 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 -1.7347 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.1732 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5352 -2.7256 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4536 -3.3867 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4057 -5.0063 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 -4.2175 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -5.0212 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 -5.7642 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -7.2660 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -7.1840 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -5.6523 -4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 -7.2440 -4.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -6.3168 -4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -4.7047 -4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -4.8660 -6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -6.4254 -6.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -4.8046 -7.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -5.5966 -6.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -3.2933 -7.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -2.7836 -4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -2.8039 -5.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -4.3442 -4.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -2.2573 -7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -2.4912 -6.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -1.4524 -6.3396 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 2 0 30 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 46 48 1 0 27 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 27116 1 1 28117 1 0 28118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END