HMDB0064486 RDKit 3D TG(i-20:0/i-19:0/a-25:0) 203202 0 0 0 0 0 0 0 0999 V2000 1.5001 2.0355 5.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 1.0596 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 1.5081 5.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 1.4417 7.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 0.5829 5.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 0.3242 4.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 1.4952 3.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 2.2266 4.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6049 3.3687 3.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 4.4099 3.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 5.4951 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 6.6006 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 6.0548 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 5.3549 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 6.2112 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 5.4742 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 4.9186 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 4.1405 -4.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5822 2.9774 -3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 2.0118 -2.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 1.4003 -3.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 0.4646 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 1.2219 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 0.2607 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.0009 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 0.2953 0.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 2.3403 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 3.1480 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 3.1104 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1652 1.9039 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.2956 2.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 1.4267 3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 0.2586 3.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 1.9670 3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 1.0075 3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.1050 4.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -1.0463 5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 -1.6039 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1044 -2.5534 4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8914 -3.2002 3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7623 -2.3919 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2063 -1.3463 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 -1.8495 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -0.6998 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -1.0379 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -1.7458 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 -3.0563 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -4.1892 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -5.4157 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 -6.6521 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3183 -7.8193 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -6.5770 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 3.3047 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 4.3046 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 5.0893 1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 4.6346 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 3.8570 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 3.8452 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 3.1392 -4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 1.6961 -4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.7849 -4.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -0.6692 -4.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -1.6143 -4.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.7379 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -2.3346 -2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -1.8184 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -2.6506 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -2.2462 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.5028 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -3.9154 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -4.8202 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -6.2158 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -5.0270 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 1.9257 5.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 3.0783 5.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.7982 6.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 0.0589 5.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 1.0562 4.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 2.5586 5.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 1.5849 8.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 0.4353 7.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 2.2401 7.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 0.8829 6.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -0.4157 6.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -0.2391 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -0.3770 4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 2.1861 3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 1.0995 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 2.5564 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 1.4976 4.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 3.0121 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4305 3.8655 4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 3.9210 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 4.8122 4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 5.0432 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 5.9423 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 7.3218 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 7.1273 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 5.3212 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 6.8502 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 4.9343 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 4.4657 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4341 6.7611 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 6.9918 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 4.7309 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 6.2365 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 4.3383 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 5.7967 -3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 3.8603 -4.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 4.8393 -4.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 2.4198 -4.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 3.3105 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 1.1762 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 2.4378 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 0.7934 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 2.1913 -4.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -0.0759 -3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -0.3478 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 1.6261 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 2.0005 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -0.4656 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -0.2586 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 4.2097 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 2.9972 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 3.9872 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 1.5285 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.1294 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 2.7226 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 2.6064 4.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 1.6093 4.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 0.6071 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.2824 5.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -0.7441 4.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -0.5517 5.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -1.9240 5.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -0.7449 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -2.1350 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -3.3757 4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7841 -2.0744 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 -3.8459 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5635 -4.0047 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5936 -1.9521 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3060 -3.1350 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 -0.3972 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1207 -1.0105 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 -2.6478 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -2.3297 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 0.0831 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5336 -0.1635 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 -1.5642 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -0.0446 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 -1.0471 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 -1.7490 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9179 -3.1174 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 -3.3943 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 -4.3121 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 -4.0170 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9065 -5.1446 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1332 -5.5668 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -6.9017 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3378 -7.4187 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 -8.3139 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1513 -8.5621 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -5.6307 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 -7.4330 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0613 -6.6802 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 5.7172 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 4.6785 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 4.3048 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 2.8134 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 3.2082 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 4.8363 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 3.6569 -4.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 3.3754 -5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 1.4609 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 1.3719 -5.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.9606 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 0.9771 -5.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.7336 -5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -0.9358 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -1.3537 -5.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -2.6746 -4.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.6826 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -2.2807 -4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -3.4810 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.3780 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.7735 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -2.0747 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -3.6896 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.4217 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -1.1059 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 -2.5395 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 -1.9597 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.0142 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -4.3921 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -3.8989 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -4.5141 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -6.4001 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -7.0146 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -6.2263 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -4.8880 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -6.0990 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 -4.4455 3.5088 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 3 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 1 0 25 26 2 0 25 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 2 0 32 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 49 50 1 0 50 51 1 0 50 52 1 0 29 53 1 0 53 54 1 0 54 55 2 0 54 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 71 72 1 0 71 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 1 30126 1 0 30127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 51161 1 0 51162 1 0 51163 1 0 52164 1 0 52165 1 0 52166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END