HMDB0044821 RDKit 3D TG(18:0/22:0/22:4(7Z,10Z,13Z,16Z)) 189188 0 0 0 0 0 0 0 0999 V2000 -3.5934 -5.9794 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -5.1141 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -5.1936 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -4.2959 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 -4.2713 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4140 -5.5895 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7553 -5.9229 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 -5.0427 -3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 -5.5701 -4.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 -4.9224 -5.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 -3.5419 -5.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 -2.5290 -4.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -1.8709 -3.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 -2.1391 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.0380 -3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -0.4931 -2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.7921 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 0.5192 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.1072 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4907 0.3393 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 0.1891 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 -0.5161 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 -1.8056 2.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.0401 3.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -0.8308 4.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -0.1676 5.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3604 0.7676 6.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 1.7950 5.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 2.7929 5.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 2.7794 7.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 3.8864 4.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 3.9778 3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 4.2329 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 4.3546 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 5.4966 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 5.7181 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 4.5754 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 5.0026 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 3.9053 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 4.3730 -4.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 3.4009 -5.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 2.1211 -5.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 2.4109 -4.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.0865 -4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 0.3182 -3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -0.9818 -3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -1.7770 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 0.5384 4.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.2459 4.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -0.6443 5.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 0.9897 3.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 2.4777 4.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 3.1834 3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 2.7944 3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 3.1478 5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 2.7503 5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 1.2830 5.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 1.0014 5.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 -0.4242 5.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -1.1159 4.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -2.5543 4.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -3.4299 3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8177 -3.2030 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 -1.9816 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -1.8022 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -0.5532 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -0.6075 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 0.6613 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 0.8901 -3.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -0.1165 -4.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -1.5020 -4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -5.8675 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -5.5145 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -7.0189 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -5.3955 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -4.0659 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 -4.8016 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -6.2534 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -4.5610 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -3.2552 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 -3.9270 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 -3.5082 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 -6.3655 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0629 -6.9782 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8173 -5.1029 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5224 -4.0571 -3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 -6.6453 -4.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -5.6017 -5.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -3.6220 -4.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 -3.1810 -6.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0800 -2.2520 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0144 -1.0762 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -2.3172 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -3.0573 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -0.6511 -4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 0.3319 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 -1.5667 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -1.0600 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 0.3952 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 1.2766 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 1.3433 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 2.1702 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3902 0.7976 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -0.6924 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 1.2243 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -0.2774 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.5964 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.4191 4.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -0.9232 5.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 0.1807 6.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 1.1730 6.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 4.8530 5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3664 3.7305 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 4.8103 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 3.0566 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 5.2193 4.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 3.4728 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 4.6104 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 3.3869 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 5.4817 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 6.4250 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 5.9549 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 6.6034 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 4.3093 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 3.7006 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 5.9140 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 5.1460 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 3.0018 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 3.6700 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 4.6461 -4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 5.2963 -4.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 3.0869 -5.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 3.8292 -6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 1.4281 -6.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.7076 -4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 3.0186 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 2.8940 -5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.4339 -5.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 1.2594 -4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 0.8654 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 0.0026 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -1.5722 -4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -0.7929 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -1.3977 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -2.8368 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -1.6493 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 0.6520 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.6044 4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 2.7210 5.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 2.8037 3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 2.8745 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 4.2704 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 3.3776 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.7377 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.6708 5.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 4.2499 5.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 3.2351 4.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 3.1963 6.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 0.7818 6.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 0.8350 4.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 1.3823 6.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 1.5584 5.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 -0.5266 6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.9939 6.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.0063 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -0.5957 3.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2819 -2.5501 4.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 -2.9876 5.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -3.4705 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 -4.5286 3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9317 -3.1701 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -4.1433 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0963 -2.1814 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 -1.1202 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.6769 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 -2.7067 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -0.4411 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 0.2915 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -1.5250 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.6406 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 1.5319 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 0.6986 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 0.9728 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 1.9322 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3646 0.3018 -5.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -0.2107 -4.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 -1.8538 -4.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -1.5501 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 -2.2555 -3.9225 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 2 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 26 48 1 0 48 49 1 0 49 50 2 0 49 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 69 70 1 0 70 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 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 25107 1 0 25108 1 0 26109 1 1 27110 1 0 27111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 70185 1 0 70186 1 0 71187 1 0 71188 1 0 71189 1 0 M END