HMDB0046321 RDKit 3D TG(22:0/16:0/22:2(13Z,16Z)) 187186 0 0 0 0 0 0 0 0999 V2000 8.9710 -0.3548 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1218 -1.6027 -6.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9559 -1.1850 -7.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 -0.5688 -8.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -1.4823 -8.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.6607 -8.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -2.9294 -9.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -2.2603 -10.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -1.0290 -9.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.8334 -9.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -1.7918 -9.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.9853 -7.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -2.9214 -7.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -2.2702 -8.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -0.9727 -7.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -1.1218 -6.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -1.7058 -6.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -1.9883 -4.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -3.0287 -3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -3.1246 -3.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -2.1243 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -0.7660 -2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 0.2194 -2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -0.5746 -3.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 0.5585 -3.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 1.6100 -2.5638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6502 2.5725 -3.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 3.4251 -2.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 4.4188 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 4.6530 -1.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 5.1683 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 6.4757 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 6.9991 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 6.0672 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 6.1691 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 5.2399 3.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 5.2214 5.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 4.2264 5.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 3.9508 7.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 2.9958 8.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 2.5509 9.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 1.8091 8.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 1.2463 10.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 0.4745 9.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -0.1960 10.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -1.0076 10.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -2.2740 9.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -2.5805 8.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -2.7029 8.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -2.9483 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -3.0529 7.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 0.9794 -1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 1.1323 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 1.8936 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 0.5127 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 0.5413 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -0.1943 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 0.1443 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -0.7312 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -0.3527 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -1.2046 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 -0.8581 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8531 -1.7371 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0154 -1.3908 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2219 -2.2346 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9375 -3.7060 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5560 -3.9627 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2572 -5.4264 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1138 -5.8988 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9796 0.5658 -6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0267 -0.4401 -5.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -0.2555 -4.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 -1.9668 -6.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -2.4304 -6.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -2.0558 -8.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7367 -0.4166 -8.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 0.3675 -7.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -0.2375 -9.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 -1.8626 -6.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 -0.9325 -7.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 -3.3516 -8.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -3.8796 -10.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -2.1784 -11.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -3.0382 -10.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.1326 -9.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 0.1937 -8.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -2.7803 -9.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.3872 -9.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.5324 -7.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.0499 -7.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -3.1427 -6.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -3.8272 -8.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.1241 -9.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -2.9772 -8.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -0.5029 -8.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -0.2340 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -0.1000 -5.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -1.7150 -5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 -2.5749 -6.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -0.9248 -6.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -0.9868 -4.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 -2.2521 -5.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -3.1921 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -4.0664 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -4.1579 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -3.3224 -3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.0695 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -2.5264 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.0629 -4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 0.2948 -3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 2.1665 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 3.1717 -3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 1.9837 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 5.3808 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 4.4715 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 7.1822 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 6.5008 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 7.9670 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 7.1556 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 6.5312 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 5.0686 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 6.0205 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 7.2338 3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 5.4798 4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 4.1760 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 6.2414 5.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 4.8537 5.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 4.6913 6.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 3.2899 5.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 4.8988 7.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 3.6183 7.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 2.0856 7.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 3.5844 8.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.4299 10.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 1.9137 9.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 2.4918 8.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 0.9743 8.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.0649 10.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 0.5984 10.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -0.0188 8.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 1.3745 9.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -0.7260 11.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 0.6524 11.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -0.2942 10.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -1.2060 11.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -2.5617 9.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -3.1208 10.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.9106 7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -3.5990 8.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 -2.0603 9.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -3.7476 9.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 -3.8759 6.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -2.1004 6.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -3.5923 8.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -2.0460 7.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -3.5737 6.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 1.0499 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.5547 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.6328 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 0.1735 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -0.0482 3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.3204 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 1.1573 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -0.1938 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -0.4564 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -1.7747 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 0.7100 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 -0.5260 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -0.9777 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -2.2697 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.1657 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 0.2065 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 -1.5160 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -2.7731 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2769 -0.3226 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7666 -1.4055 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1156 -1.9226 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4813 -2.0643 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8554 -4.3207 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1025 -4.0239 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6476 -3.3586 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3601 -3.6205 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -5.5215 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1522 -6.0502 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4086 -6.0857 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3061 -5.1395 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7031 -6.8464 -1.1624 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 49 50 1 0 50 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 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 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 1 27112 1 0 27113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 51156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 66179 1 0 66180 1 0 67181 1 0 67182 1 0 68183 1 0 68184 1 0 69185 1 0 69186 1 0 69187 1 0 M END