HMDB0050402 RDKit 3D TG(20:1(11Z)/22:0/20:3n6) 189188 0 0 0 0 0 0 0 0999 V2000 -6.8969 -2.4133 3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -3.6735 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -3.6883 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -4.9710 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1123 -5.0762 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -3.9914 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -3.1502 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 -3.2247 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 -1.9291 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 -1.1128 -3.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9351 -1.2037 -4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4354 -2.3336 -5.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -2.3384 -5.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.2028 -6.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -1.5355 -5.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -0.3781 -6.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -0.7399 -5.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 0.3231 -5.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -0.0744 -4.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 0.9042 -5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 1.7943 -6.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 0.8257 -4.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 1.7241 -4.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 1.4877 -3.5802 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2901 0.0109 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 -0.1910 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8155 -1.3776 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -2.4262 -2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8054 -1.3433 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 -2.5919 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3320 -3.5058 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 -2.7540 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -3.5651 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -4.6129 2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7897 -5.5744 3.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -5.1113 4.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -4.6132 4.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -4.0925 5.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.9689 5.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -1.8660 4.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -1.8811 3.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -2.8306 2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -2.8498 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -3.7884 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -3.8133 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -2.4809 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -2.7506 -3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 1.7657 -2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 2.7627 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 3.4400 -1.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 3.0866 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 2.2324 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 2.3816 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 1.4110 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 1.4566 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 2.7984 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 3.2197 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 2.2467 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 2.6715 2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 4.0156 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 4.4465 3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 5.7668 3.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 5.7479 3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 7.0498 3.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 8.2511 2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 8.2670 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 8.1612 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 8.2336 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 8.1496 -2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 8.2493 -3.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 7.1166 -3.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 -2.2202 4.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 -1.5881 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0083 -2.5563 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -3.8069 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -4.5742 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 -2.7871 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0403 -3.5623 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -5.0568 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 -5.8169 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -6.0327 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 -5.2417 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -3.9023 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 -2.3892 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6159 -3.9971 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -3.5342 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -1.6630 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 -0.1642 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0201 -0.9566 -4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 -0.2638 -4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -3.2977 -5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -3.2946 -6.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -1.0739 -7.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -0.2430 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 -2.4298 -6.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.7466 -4.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 0.5720 -5.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -0.3028 -7.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -1.6659 -5.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.9390 -4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 0.4368 -6.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 1.2752 -5.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -1.0818 -5.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.1933 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 1.5816 -5.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 2.7780 -4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 2.1649 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -0.5449 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 -0.2784 -4.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -0.7165 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6587 -0.6913 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7649 -3.2070 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1717 -2.4538 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9722 -4.3043 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 -4.0259 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 -1.8736 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 -2.3203 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -2.7662 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -3.8517 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 -4.1303 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -5.2448 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 -6.3693 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 -6.1976 4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -4.3066 5.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -5.8899 5.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -5.5929 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -4.0692 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 -4.7959 6.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.8283 6.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -1.5798 5.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.8827 5.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.8927 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -0.8538 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -2.3929 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -3.8269 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -1.8171 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -3.0856 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 -4.8097 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -3.3437 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -4.5247 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -4.1314 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -1.7669 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -2.0339 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -2.6918 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -2.0118 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -3.7487 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 4.1691 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 2.9180 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.3797 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 1.1616 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 3.4343 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 2.1408 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.3956 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 1.7226 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.6767 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 1.1997 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 3.6085 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 2.7249 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 4.2101 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 3.3827 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 2.2332 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 1.1976 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 2.7525 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 1.9032 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 4.7671 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 3.8737 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 3.6940 4.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 4.5443 4.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 6.0643 4.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 6.5449 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 5.4096 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 4.9740 3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 6.9199 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 7.1984 4.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 9.1319 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 8.4433 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 7.4603 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 9.2356 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 7.1122 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 8.8946 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 9.1374 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 7.3527 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 9.0256 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1632 7.2290 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 9.2141 -3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 8.2993 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 6.2146 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 7.3672 -3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 6.9525 -4.6558 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 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 2 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 24 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 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 23105 1 0 23106 1 0 24107 1 6 25108 1 0 25109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 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 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 70185 1 0 70186 1 0 71187 1 0 71188 1 0 71189 1 0 M END