HMDB0052113 RDKit 3D TG(24:1(15Z)/20:3(5Z,8Z,11Z)/20:3n6) 189188 0 0 0 0 0 0 0 0999 V2000 -1.3633 9.4384 6.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 8.2219 6.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 8.1187 4.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 6.9362 4.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 6.8109 3.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 6.6284 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 5.6216 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 4.4679 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 4.3913 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 3.3496 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 2.1466 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 0.9209 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 0.1187 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 0.3088 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 0.3743 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 -0.8256 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 -2.0832 3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -2.6207 3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -4.0122 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -4.2606 3.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -3.6999 4.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -4.9553 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -5.1448 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -5.9135 2.9838 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6460 -7.3864 3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -8.1206 1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -8.2632 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -7.6294 0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -9.1557 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -8.6092 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -7.2115 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -6.7401 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -5.3185 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -4.8247 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -3.3723 -3.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 -2.9674 -4.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 -1.4981 -4.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -1.2181 -5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 0.0422 -5.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 1.3390 -5.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.8210 -4.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 3.1748 -4.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 4.2063 -4.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 4.2368 -5.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 4.7537 -5.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 4.0097 -4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 2.5852 -5.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 2.3626 -6.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 0.8503 -6.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 0.4468 -7.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.0637 -7.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -5.2844 4.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -4.5981 4.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -4.5420 3.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -3.8636 5.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -2.4902 5.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.5257 6.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -1.9599 7.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -1.2951 7.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 0.0020 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.1095 6.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 0.3241 5.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 1.0626 4.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 0.3988 3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 0.1260 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.4446 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.8694 2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -0.7263 2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 0.0833 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -0.6104 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 0.1562 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -0.5036 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -1.9064 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 10.3692 6.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 9.5843 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 9.2919 6.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 7.3382 6.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 8.4301 6.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 9.0340 4.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 8.0719 4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 6.0213 4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 7.0736 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 6.0925 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 7.8122 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 7.4469 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 5.6323 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 3.5664 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 4.6625 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 5.2766 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 3.3807 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 2.1932 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 2.0198 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 0.6656 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -0.7622 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 1.3736 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -0.3052 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 0.6897 3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 1.2666 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9182 -0.9956 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6564 -0.5462 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -2.8657 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 -1.8447 4.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 -2.6787 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -2.0174 3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 -3.8869 4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 -4.7497 3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -5.4691 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -4.1001 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -5.7484 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -7.6369 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -7.7476 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -10.1466 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -9.2409 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -8.7008 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -9.2728 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -6.5118 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -7.2033 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -7.4148 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -6.8612 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -4.6767 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -5.2826 -3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -5.4549 -4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -4.8161 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -3.4151 -4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -2.7507 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -3.1355 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -3.5667 -5.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.4789 -5.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.9578 -3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -1.5321 -4.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -2.0280 -6.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 0.2164 -6.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 -0.0617 -6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 1.3272 -4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 2.0855 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.1427 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 1.7798 -5.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 3.2683 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 5.2214 -4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 3.3643 -6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 5.0546 -6.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 4.8673 -6.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 5.8029 -5.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 4.0296 -3.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 4.5929 -4.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 2.0145 -5.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 2.1345 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 2.8195 -6.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 2.7642 -7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 0.3595 -6.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 0.4880 -5.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 0.7799 -8.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 0.8653 -7.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.4603 -8.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -1.5681 -7.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -1.3724 -7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -3.6518 6.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -4.2833 6.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -2.1232 4.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -2.7011 4.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -0.5384 6.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.4333 7.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -2.9344 8.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -1.7289 8.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.5250 6.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 0.7085 8.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -0.6548 7.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 0.0952 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 2.0386 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 1.3829 4.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 0.0780 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.4053 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 0.8529 3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 1.1341 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.5149 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -1.3479 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -0.2571 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.7248 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 1.1288 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 0.0354 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -0.6980 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -1.5937 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 0.0784 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 1.2277 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -0.6080 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.0821 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.5565 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -1.8731 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -2.3700 -3.5265 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 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 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 2 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 24 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 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 2 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 72 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 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 6 25110 1 0 25111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 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 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 63169 1 0 63170 1 0 64171 1 0 65172 1 0 66173 1 0 66174 1 0 67175 1 0 67176 1 0 68177 1 0 68178 1 0 69179 1 0 69180 1 0 70181 1 0 70182 1 0 71183 1 0 71184 1 0 72185 1 0 72186 1 0 73187 1 0 73188 1 0 73189 1 0 M END