HMDB0067924 RDKit 3D TG(i-22:0/13:0/a-25:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 6.5606 -1.5163 5.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6493 -2.0368 5.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 -3.5321 4.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 -4.1516 3.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 -3.5199 2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 -3.7169 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -3.2064 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 -1.7814 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 -0.9258 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 0.4630 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 1.4472 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 1.7969 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0755 2.4399 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 3.1010 3.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 2.3917 1.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 3.0281 2.7316 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9596 2.0387 3.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 0.9186 2.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -0.0916 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 0.0867 4.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -1.2788 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -2.3013 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -1.7824 4.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -2.7431 5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -4.1061 4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -4.3058 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -5.8076 3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -6.2629 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -5.6234 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -6.1308 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -5.4352 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -5.9573 -2.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -5.1083 -3.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -5.6070 -5.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -5.0687 -6.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -3.7434 -7.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -2.4591 -6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.9198 -5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.8508 -5.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 -1.3482 -3.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 -1.2856 -3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -0.7781 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 -0.2619 -4.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6857 -0.1572 -4.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 4.1137 2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 3.8106 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 4.8723 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 6.0214 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 4.7088 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 6.0870 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 6.0639 -3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 5.4292 -3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 5.3490 -4.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 4.8941 -4.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 3.6301 -3.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 3.5764 -2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 2.2510 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 1.9386 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 2.6243 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 4.0644 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 4.5519 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 4.3440 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 4.8964 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 4.7133 2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 3.2569 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1904 2.9367 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1919 3.3408 3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5526 2.8274 2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3804 4.8050 3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 -1.8292 5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -1.9329 6.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 -0.4119 5.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 -1.5764 4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.8335 5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.7059 4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -3.9621 5.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4331 -4.0289 4.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1691 -5.2225 3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7847 -2.5044 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1580 -4.1588 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 -3.2632 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -4.8290 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 -3.6643 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 -3.7871 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 -1.6574 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.2921 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -1.3267 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 -0.6985 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 0.7180 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 0.2336 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7243 0.9922 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 2.3458 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 0.8871 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0229 2.5120 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 3.6157 3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 1.5868 4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 2.4899 4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -1.7554 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.9199 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -2.6907 4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 -3.2028 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -1.6026 3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -0.8460 4.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -2.2924 5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -2.7921 6.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -4.7093 4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -4.6672 5.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -3.7375 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -3.9471 3.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -6.2548 4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -6.0894 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -7.3687 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -6.1194 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -5.8885 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -4.5179 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 -5.9860 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -7.2208 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -4.3492 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -5.4988 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -7.0071 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -5.8261 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -5.0996 -3.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -4.1363 -3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -6.7626 -5.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -5.5757 -5.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -5.3372 -6.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -5.8578 -7.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -3.5944 -7.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -3.7795 -8.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.6554 -7.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -2.4390 -6.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -0.8053 -5.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -2.2916 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -2.8806 -5.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -1.2695 -5.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -0.3255 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -1.9989 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 -2.2825 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 -0.2549 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -0.1214 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -1.6474 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -0.5897 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 0.7036 -4.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -0.0333 -5.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0668 -1.0465 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9087 0.7315 -3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 4.7094 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 4.8781 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 4.1481 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 4.1418 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 6.5976 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 6.5929 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 5.5002 -3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 7.1315 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 4.3708 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 5.9932 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 6.4220 -4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 4.8304 -5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 4.9332 -5.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 5.7045 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.7167 -4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 3.5074 -4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 3.9092 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 4.3137 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 1.4353 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 2.0217 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 1.9749 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 0.7926 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 2.3570 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 2.0981 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 4.3206 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 4.7105 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 4.1035 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 5.6507 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 3.2226 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 4.8390 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 5.9671 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 4.3341 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 5.2159 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 5.1883 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2891 2.6377 3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 2.9217 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2833 1.8119 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4603 3.2984 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0756 2.8206 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7854 3.4079 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3404 3.0191 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4845 1.7543 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0136 5.1736 4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 5.3961 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4989 4.9972 3.5538 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 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 1 0 28 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 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 16 45 1 0 45 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 16 95 1 1 17 96 1 0 17 97 1 0 21 98 1 0 21 99 1 0 22100 1 0 22101 1 0 23102 1 0 23103 1 0 24104 1 0 24105 1 0 25106 1 0 25107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 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 42139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 44146 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