HMDB0065378 RDKit 3D TG(i-20:0/i-20:0/22:0) 197196 0 0 0 0 0 0 0 0999 V2000 3.2334 -5.9490 10.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -5.4436 9.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -4.1666 9.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.6168 8.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -2.3510 7.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -1.6504 6.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -1.2143 6.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -0.4992 5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 0.6855 5.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 1.4026 4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 2.5840 3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 2.0733 3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 1.1962 1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 1.8717 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 2.8687 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 3.5853 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 2.6905 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 3.5841 -3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.8406 -4.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 3.6233 -5.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 4.8397 -5.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 5.8614 -5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 5.9753 -5.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 6.6961 -4.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 7.5585 -3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 8.3485 -2.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7655 8.9282 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 7.9272 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 8.1955 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 9.3476 -0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 7.1947 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 6.6286 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 5.6831 -2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 4.4906 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 3.6122 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 2.4197 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 1.5602 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 0.3755 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -0.4011 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -1.5368 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -2.2501 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -2.9403 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -3.5622 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 -4.5371 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -5.1322 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -6.0979 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -5.4681 3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -6.5468 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -4.3128 3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 7.3665 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 7.5025 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 8.5054 -1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 6.5528 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 5.1133 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 4.1408 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 2.7461 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.6755 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 0.3479 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -0.7994 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 -2.1212 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -3.2634 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -4.5436 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -5.7394 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -7.0461 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -7.3064 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -7.2210 -3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -7.6301 -4.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -6.9454 -5.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -5.5587 -5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -4.5431 -4.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -5.4309 -6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -6.5875 10.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -5.1266 11.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -6.6181 11.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -5.3779 10.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -6.2686 9.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -3.3932 10.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -4.2842 8.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -3.4105 8.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -4.3820 7.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 -1.6973 8.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -2.5961 7.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -2.3208 5.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -0.7443 6.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.5876 7.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -2.0990 7.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -0.1414 6.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -1.1784 5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 1.4188 6.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.4222 4.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 1.8681 4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 0.7384 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 3.2163 4.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 3.1056 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 3.0063 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 1.6432 3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.7778 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.3181 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 1.1088 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 2.3871 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 2.3869 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 3.6361 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 4.1779 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 4.3179 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 2.0894 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 2.1407 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 4.0028 -3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 4.3280 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 2.3434 -4.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 1.9477 -4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 3.9539 -6.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 2.9186 -6.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 5.2244 -6.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 4.6014 -5.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 7.0333 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 8.3102 -4.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 9.1068 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 9.8141 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 9.1633 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 6.3840 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 7.7478 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 7.5243 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 6.1560 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 5.2872 -3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 6.1450 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 3.9571 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 4.8406 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 3.3621 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 4.2908 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 2.7226 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 1.8086 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 1.1368 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 2.1927 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 0.7122 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 -0.3252 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 0.2783 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.8078 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.2137 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -2.2437 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -3.0359 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -1.5132 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -2.1966 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.7189 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 -4.0844 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -2.7419 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -4.0296 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -5.3367 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -5.7255 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -4.3444 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -6.5602 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -6.9199 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -5.1307 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -6.2452 4.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -6.6629 4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -7.4666 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -3.8617 4.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -3.4965 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -4.6651 3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 6.7886 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 6.5812 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 4.8394 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 4.9713 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 4.3329 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 4.1571 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 2.4785 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 2.6768 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 1.6075 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 1.8136 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 0.3392 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 0.1222 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -0.8653 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 -0.7023 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -2.3626 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -2.1091 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 -3.1874 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -3.4152 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -4.7181 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -4.4639 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -5.8242 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 -5.6438 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 -7.8749 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -7.2626 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -6.6395 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -8.3461 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 -7.9899 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 -6.2590 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 -7.6562 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -8.7640 -4.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -6.9863 -4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -7.5895 -6.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -5.2879 -6.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -4.7882 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -3.5475 -5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 -4.4514 -4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -4.4193 -7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 -6.1875 -7.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 -5.3981 -6.1686 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 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 69 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 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 0 21114 1 0 25115 1 0 25116 1 0 26117 1 6 27118 1 0 27119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 48153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 49158 1 0 53159 1 0 53160 1 0 54161 1 0 54162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END