HMDB0068494 RDKit 3D TG(22:0/21:0/17:0) 191190 0 0 0 0 0 0 0 0999 V2000 -4.3111 5.2939 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 5.4969 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 6.2120 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 6.4065 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 5.2411 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 4.3680 -3.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 3.3518 -4.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.2901 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.1932 -2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 1.3407 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 1.7839 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 1.9150 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 0.6117 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 0.7531 2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.5620 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 -1.6105 3.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3311 -2.9606 3.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 -3.4938 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -3.8536 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -4.9704 1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -5.3955 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -4.4164 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -3.2078 1.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -4.7565 1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -3.8213 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -4.3695 0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5117 -5.5475 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -5.1893 3.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -4.3534 3.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -3.8306 2.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -3.9967 5.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.7988 5.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.5517 6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.4808 7.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.0673 7.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 0.8285 7.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 2.2569 7.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 2.6248 6.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 4.1520 6.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 4.6258 4.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 6.1578 4.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 6.7126 4.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 6.3019 3.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 6.6113 2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 6.0029 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 6.4432 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -4.9430 -0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -4.6823 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -3.9272 -0.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -5.1015 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -5.8142 -3.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 -4.9241 -3.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -5.6272 -5.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -4.9722 -5.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -4.5523 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.5144 -4.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -2.0957 -4.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.3365 -4.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -1.2248 -3.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -0.2498 -4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.0484 -3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -1.2543 -2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -1.6990 -4.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 -0.5943 -4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9218 -5.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -1.1498 -7.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 0.0668 -7.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 1.2474 -7.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 2.4431 -8.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 4.6264 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 4.8387 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 6.2520 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 6.1149 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 4.5871 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 5.7037 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 7.2045 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 6.9832 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 7.1814 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 4.6022 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 5.6112 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 5.0619 -3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 3.9158 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 2.8482 -4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 3.9001 -4.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 2.7302 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 1.7891 -4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.3964 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 0.5650 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 1.9305 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 0.2822 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 0.9371 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 2.6181 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 2.6001 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 2.3808 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 0.2418 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -0.1108 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 1.5882 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 1.0455 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 -0.3405 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -0.8561 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -1.6725 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -1.3428 4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 -2.7262 3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.6199 3.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 -4.4222 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 -2.7763 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -4.2358 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -2.9398 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -5.8188 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -4.7238 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -6.3805 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -5.6896 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.9166 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -3.4261 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -3.6729 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -6.0386 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -6.3028 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -3.7837 5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -4.8796 5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -2.9717 5.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -1.8852 4.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -3.5477 7.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -2.3964 7.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.4548 8.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -1.6588 7.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 0.0654 6.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 0.2850 7.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.6665 9.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.4692 7.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 2.6566 7.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 2.8550 8.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 2.2052 5.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 2.2911 6.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 4.6618 7.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 4.4591 6.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 4.2475 3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 4.3427 4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 6.6244 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 6.5061 5.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 7.8532 4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 6.5893 5.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 5.1615 3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 6.7555 4.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 7.7482 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 6.2962 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 6.2952 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 4.8933 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 7.0136 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 5.5943 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 7.1389 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 -5.7964 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -4.2457 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -6.1474 -4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -6.7567 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -4.0605 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -4.5422 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -5.9078 -5.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -6.6429 -4.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -5.7451 -6.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -4.1884 -6.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -4.4767 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -5.5318 -4.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -3.6741 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -3.7321 -3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.5892 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -1.7024 -5.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.6062 -5.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.2581 -4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -2.1408 -3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.6930 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -0.7473 -5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 0.6812 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.2484 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 0.8378 -3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -1.0548 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -2.0689 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -1.9683 -5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1096 -2.5508 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 0.3692 -4.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -0.3905 -3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -0.1206 -6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8267 -1.8496 -5.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.3814 -7.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -2.0276 -7.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.1562 -8.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.3104 -6.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 1.4854 -6.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 1.0953 -8.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 2.4404 -9.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 3.3898 -7.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 2.3123 -7.6560 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 26 47 1 0 47 48 1 0 48 49 2 0 48 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 68 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 1 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 46148 1 0 46149 1 0 46150 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 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END