HMDB0069222 RDKit 3D TG(22:0/i-22:0/16:0) 191190 0 0 0 0 0 0 0 0999 V2000 0.3636 -8.5070 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -7.0347 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -6.4829 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -4.9917 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -4.5434 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -3.0644 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.8046 2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -1.4170 3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.8119 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -1.5429 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.8283 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.6385 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 0.0719 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 0.3216 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -0.8756 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -1.8584 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 -3.0084 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 -3.8151 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -4.9677 -2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -4.8181 -4.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -4.1768 -4.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -2.7787 -4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.8216 -5.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -2.3726 -3.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -1.0326 -3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -0.1850 -4.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2245 -0.1982 -4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -1.1713 -4.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -2.4136 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.8356 -3.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -3.3180 -5.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -3.1281 -4.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -3.5632 -2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -3.3578 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -4.0138 -2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -3.7404 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8581 -4.2941 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9501 -4.2328 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4500 -2.9675 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -2.1053 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9424 -2.8081 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 -3.2812 2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7774 -2.1778 3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9259 -1.1777 4.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8223 -0.1178 4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 1.1827 -3.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.1609 -4.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.9769 -5.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 3.5066 -3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 4.3185 -4.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 5.6687 -3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 5.4238 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 4.6088 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 5.3427 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 4.5624 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.0460 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 5.0130 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 6.0356 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 6.9429 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 7.8818 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 7.4163 2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 6.3955 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 5.9321 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 4.8527 5.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 4.3613 5.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 5.3301 6.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 5.8777 7.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 6.8330 8.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 6.6358 7.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -8.7264 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -8.9858 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -9.0054 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -6.9104 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -6.5428 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -7.0588 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -6.6150 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -4.7202 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -4.5028 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -4.7521 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -5.1215 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -2.7137 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -2.5541 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -3.0865 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -3.5023 3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -0.7554 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -1.3716 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 0.2103 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.6648 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -1.5724 4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -2.6121 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 0.1972 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.3784 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 0.0439 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -1.6198 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 1.0717 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -0.5037 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 1.0035 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 0.9132 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -1.4029 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -0.4689 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -1.3617 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -2.3119 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 -2.6306 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 -3.6756 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -4.2805 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -3.2416 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -5.5303 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -5.7499 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -5.8813 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 -4.3731 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -4.7618 -4.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -4.2562 -6.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.9050 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -0.5128 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -0.2163 -5.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.7492 -5.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.1749 -3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -4.3555 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -2.9872 -6.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.0497 -4.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -3.8054 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -3.0711 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -4.6822 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -2.2428 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -3.7385 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -5.0921 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 -3.5564 -3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 -4.1205 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 -2.6180 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7209 -5.3863 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2217 -3.8391 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8474 -4.7497 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7704 -4.9322 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3556 -3.1456 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.3145 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 -1.4935 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 -1.3218 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 -2.0747 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 -3.6748 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5174 -3.8799 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6914 -3.9401 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4215 -1.6406 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4316 -2.6577 4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 -1.6716 5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 -0.6682 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3121 0.5192 4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2481 0.5620 5.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5445 -0.6481 5.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 3.3745 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 3.9643 -4.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 3.8236 -4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 4.5046 -5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 6.2440 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 6.2268 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 6.4349 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 5.0382 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 3.5995 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 4.3886 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 5.5130 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 6.3328 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 5.2356 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 3.7064 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 3.2738 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 3.4893 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 4.3763 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 5.4450 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 5.4717 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 6.6294 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 6.3333 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 7.5391 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 8.7164 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 8.5185 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 8.3723 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 7.1457 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 6.9380 4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 5.5052 3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 6.8101 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 5.4555 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 3.9884 4.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 5.1169 5.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 3.3895 6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 4.0739 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 6.1391 5.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 4.7960 6.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 5.0826 8.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 6.2693 8.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 7.4878 7.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 7.5018 9.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 7.4822 8.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 7.1770 6.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 6.0746 8.1103 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 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 26 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 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 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 25113 1 0 25114 1 0 26115 1 6 27116 1 0 27117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 45148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END