HMDB0044804 RDKit 3D TG(18:0/22:0/20:0) 191190 0 0 0 0 0 0 0 0999 V2000 -1.1162 -5.6379 4.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -6.7947 4.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -8.0063 3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -9.1329 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -10.3904 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -10.1055 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -11.3675 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -11.0916 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -10.5692 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -10.2572 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -9.2257 -2.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.9845 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -6.9177 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -7.4140 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -6.4888 -2.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -5.7606 -4.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -4.8140 -4.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.9843 -5.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -3.0532 -5.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -2.1820 -4.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -1.3037 -4.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -0.6200 -3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -0.8796 -2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 0.3017 -2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 0.8978 -1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8484 2.3942 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 3.0331 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 2.7869 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 1.9126 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 3.6034 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 3.4063 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 3.7407 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 3.6490 2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 4.4124 3.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 4.2068 5.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 5.0832 6.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 4.9471 7.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 5.3639 7.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 6.7766 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 7.5300 6.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 7.0883 4.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 7.1339 5.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 6.6943 4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 6.6183 4.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 7.8599 4.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 8.4736 5.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 0.6109 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.1765 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 1.1918 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 0.6055 -2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 1.8986 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 1.9684 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 2.7899 -3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9109 4.2429 -3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 5.2227 -4.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 5.2435 -5.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 5.5312 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 5.5994 -5.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 5.9320 -4.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 4.9198 -3.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 5.2914 -3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 5.5022 -4.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 5.8376 -3.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 4.7049 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 3.4596 -3.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 2.3534 -2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 1.0936 -3.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 0.0160 -2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -1.2661 -3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -4.6756 4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -5.7841 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -5.5135 4.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -7.1340 5.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -6.4740 4.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -8.2878 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3371 -7.7056 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -9.3266 5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -8.7669 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -11.1915 3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -10.6821 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -9.7090 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -9.3389 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -12.1272 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -11.7408 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -10.4226 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -12.0556 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -11.3802 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -9.6858 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -9.8217 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -11.1579 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -8.9782 -3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -9.7037 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -8.1577 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -7.5371 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -6.5345 -3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -6.1035 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -7.8892 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -8.3237 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -5.6895 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -7.0043 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -6.5325 -4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -5.1348 -4.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -5.4523 -4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -4.1941 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -4.6533 -6.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -3.4009 -5.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -2.4332 -6.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -3.6667 -6.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -1.4695 -5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -2.6728 -3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 -1.9126 -4.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.5832 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 0.5031 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 2.8316 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 2.5567 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.4305 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 4.7154 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 3.9366 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 2.3122 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 4.7911 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 3.1270 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 3.8338 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.5481 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 5.5067 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 4.0719 3.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 4.3066 5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 3.1134 5.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 6.0800 5.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 4.5902 6.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 5.5086 8.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 3.8408 7.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 5.0615 8.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 4.6777 6.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 6.9499 7.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 7.3569 8.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 7.7978 5.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 8.5835 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 7.9222 4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 6.1905 4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 8.2151 5.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 6.5162 6.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 7.3441 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 5.6926 3.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 5.8134 4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 6.2676 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 8.6650 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 7.6118 4.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 8.6783 6.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 9.4521 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 7.7318 6.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -0.5247 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.8576 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 2.9062 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 1.3920 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 0.9478 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4089 2.4270 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 2.7324 -4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 2.4440 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 4.4804 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 4.3651 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5054 5.1492 -5.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 6.2516 -3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 4.2569 -5.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 6.0559 -5.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 4.6601 -3.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 6.5003 -3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 6.3389 -6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 4.5778 -5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 5.9353 -5.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 6.9533 -4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 3.9178 -4.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 4.8847 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 4.5077 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 6.2078 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 4.6571 -4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 6.3957 -4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 6.0439 -4.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 6.7124 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 5.0307 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 4.5241 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 3.1808 -3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 3.7673 -4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 2.1578 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 2.6864 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 0.7810 -3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 1.3100 -4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 0.3823 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.2024 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -1.0664 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -1.9739 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -1.7327 -2.7082 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 2 0 28 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 1 0 43 44 1 0 44 45 1 0 45 46 1 0 25 47 1 0 47 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 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 1 26114 1 0 26115 1 0 30116 1 0 30117 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 47151 1 0 47152 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