HMDB0045656 RDKit 3D TG(20:0/24:0/22:5(7Z,10Z,13Z,16Z,19Z)) 199198 0 0 0 0 0 0 0 0999 V2000 3.1455 -6.7424 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -6.6166 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -5.3424 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -5.2340 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -6.3814 3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -6.1145 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -5.9938 5.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -6.1230 4.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -7.2705 5.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 -7.1618 6.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -5.9158 6.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -6.1420 6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -5.4254 5.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -4.2253 4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -3.1013 5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6609 -2.4080 4.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -2.5268 2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2109 -1.1383 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 -1.1417 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 0.2350 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 0.2413 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -0.6768 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -1.8951 -1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -0.1155 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -0.8605 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 0.1019 -2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0829 1.2185 -3.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 2.3564 -2.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 3.1083 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 2.7155 -1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 4.2954 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 3.9659 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 3.3331 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 3.9765 -2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 4.2498 -3.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 4.9268 -5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 6.1924 -4.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 7.4205 -4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 7.4174 -3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 8.8220 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 8.7438 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 8.2442 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 9.0403 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 8.4270 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 8.3668 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 9.7263 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 9.7009 3.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 8.9057 3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 9.0227 4.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -0.4987 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -0.2462 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 0.5630 -0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -0.9385 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -0.3762 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.2017 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.1757 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.6038 3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -0.4346 3.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 0.0925 5.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -0.5895 5.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.8636 4.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -1.9453 3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -2.0709 3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -3.2489 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -3.4385 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -4.6973 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -4.6804 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -5.9233 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -6.2529 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -5.2134 -3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -5.7127 -4.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -4.7807 -5.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -4.6173 -6.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -5.9514 -6.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -5.6904 -7.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -5.7145 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -7.2143 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -7.3042 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -6.5449 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -7.5155 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -4.4116 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -4.2157 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -6.4031 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -7.3201 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -6.0086 5.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -5.7966 6.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -6.1732 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -5.1765 5.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -8.2344 5.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -8.0985 6.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -5.8807 7.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -4.9878 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 -7.0256 6.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 -5.6497 4.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -4.3391 3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 -3.9664 5.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 -2.8714 6.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 -1.6005 4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 -2.6575 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 -3.2236 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9026 -0.3652 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 -0.9482 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0739 -1.4545 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -1.8770 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 0.6170 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 0.9044 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -0.1001 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4061 1.2617 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.6576 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -1.2846 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 0.6043 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 1.5138 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 0.8616 -4.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 4.6604 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 5.1806 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 4.8499 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 3.2499 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 3.1330 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.2709 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.3238 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 4.8779 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 3.1765 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 4.5841 -3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 4.1591 -5.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 5.1154 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 6.0843 -4.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 6.4422 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 7.7668 -5.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 8.2905 -4.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 6.7296 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 7.1427 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 9.1392 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 9.4800 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 7.9958 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 9.7242 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 8.2990 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 7.1683 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 10.0796 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 8.9951 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 9.0646 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 7.3982 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 7.9093 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 7.6842 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 10.2296 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 10.3414 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 9.3186 4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 10.7484 4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 9.3545 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 7.8394 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 8.5064 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 8.6293 5.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 10.0974 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -2.0357 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.7901 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -0.9473 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 0.6789 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -1.2061 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.5336 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.0002 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -0.7019 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.5865 3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 0.6686 4.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -0.4777 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -1.4131 3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 1.1438 4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 0.2586 5.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 0.0590 6.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -1.5376 6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -1.1479 5.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.0875 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -2.9601 4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -1.9836 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -2.2899 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.1630 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -2.9825 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -4.1652 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 -2.5304 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -3.5563 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -5.5468 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -4.8032 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -3.7548 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -4.6588 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -5.9274 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -6.7774 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -6.3472 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -7.2337 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -5.1612 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -4.2693 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 -5.7259 -3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -6.7398 -4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -5.2313 -5.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -3.8011 -4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -4.1648 -5.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -3.9778 -6.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -6.3327 -7.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -6.6871 -5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -6.3823 -7.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -4.6753 -7.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -5.9086 -8.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 47 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 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 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 49152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 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 70187 1 0 70188 1 0 71189 1 0 71190 1 0 72191 1 0 72192 1 0 73193 1 0 73194 1 0 74195 1 0 74196 1 0 75197 1 0 75198 1 0 75199 1 0 M END