HMDB0068452 RDKit 3D TG(i-22:0/i-20:0/i-21:0) 200199 0 0 0 0 0 0 0 0999 V2000 2.9065 0.5301 8.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.9604 7.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -1.8082 8.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -1.1846 6.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -2.5649 5.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -3.1413 6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -4.5353 5.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -5.2240 5.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -6.5956 5.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -6.8300 3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -6.7534 3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -6.8762 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -6.8154 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -5.5659 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -5.2170 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 -4.8669 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -3.7382 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -3.0952 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.4414 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.5776 -4.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -0.9323 -4.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 0.1523 -5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.0758 -6.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 1.4099 -5.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 2.5968 -5.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 3.5371 -5.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5762 3.1130 -5.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 4.2782 -5.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 4.1576 -4.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 3.0085 -4.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 5.3757 -4.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 5.0333 -3.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 4.6672 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 5.7679 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 5.2226 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 4.4643 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 3.8849 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 3.1123 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 2.4856 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.4338 3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 0.1653 2.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.7835 2.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -2.1175 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -2.0940 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -3.5100 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -3.2896 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -4.4164 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -5.4357 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -6.1929 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 -6.4325 -3.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 4.6692 -4.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 5.8915 -4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 5.9507 -6.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 7.0213 -4.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 7.0594 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 6.4410 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 4.9813 -2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 4.6097 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 3.2345 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 2.1094 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 2.2323 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 1.1508 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 1.3870 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 0.4810 -1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 0.8472 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.1280 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 0.6276 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 0.2154 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 0.6644 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 0.2967 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6272 0.8901 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8270 0.9331 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 1.0692 7.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 0.6177 7.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 0.8751 9.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -1.0580 8.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -1.9911 8.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -2.7434 8.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -1.3055 9.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.4106 5.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.9360 6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -2.5401 4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -3.2373 6.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -2.5682 5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.3202 7.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -4.2436 4.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -5.1186 5.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -5.2976 6.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -4.6378 5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -7.2620 5.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -7.0419 5.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -7.8223 3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -6.0921 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -5.9345 3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -7.7192 3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -7.8223 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -6.0625 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -7.7271 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -6.9367 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -5.8148 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -4.7028 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 -4.3566 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -6.0691 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -4.5104 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -5.7695 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -4.1821 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -2.9812 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -3.8559 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -2.2856 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -3.1285 -3.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -1.7476 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -2.3568 -4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -0.9239 -3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.5785 -4.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -1.7281 -5.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.6228 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 3.3359 -5.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 3.8526 -6.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 2.7005 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 2.4838 -5.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 5.5272 -5.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 6.2701 -4.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1347 5.9695 -3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 4.2654 -4.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 3.8166 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 4.3179 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 6.1168 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 6.6443 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 4.6893 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 6.1282 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 3.6686 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 5.2021 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 4.7887 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 3.3722 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 3.8166 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 2.3300 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 3.3129 4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 2.0727 4.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 1.1571 4.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 1.8239 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -0.2973 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 0.3744 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -0.8678 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -0.2831 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -2.6924 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -2.6470 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -1.5375 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.6347 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -3.8823 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -4.1286 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -2.7584 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -2.4835 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -3.9637 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -4.9227 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.8874 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -6.1939 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -7.2607 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -5.7700 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -6.9401 -3.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -5.8743 -4.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -7.1708 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 7.7226 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 7.6887 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 6.7291 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 8.1732 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 6.9237 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 6.8284 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 4.3986 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 4.6997 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 4.8727 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 5.3047 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 3.1121 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 2.9295 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 1.9289 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 1.1825 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 3.2185 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 2.2805 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 1.1416 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.1382 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.4301 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 2.4647 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.6252 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.5380 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 0.9027 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.9279 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 0.4795 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -0.9471 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 1.7170 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 0.1541 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 0.3838 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -0.9426 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 1.7847 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 0.3189 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 -0.7863 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6155 0.0998 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6769 1.1390 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0557 1.7920 3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2612 1.8250 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7720 1.3581 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1184 0.2346 -0.0553 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 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 48 50 1 0 26 51 1 0 51 52 1 0 52 53 2 0 52 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 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 0 25117 1 0 26118 1 6 27119 1 0 27120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 49156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 50161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END