HMDB0110804 RDKit 3D TG(19:0/20:0/i-17:0) 179178 0 0 0 0 0 0 0 0999 V2000 9.9069 0.2853 -8.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 -0.0715 -7.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7795 1.0128 -6.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 0.5496 -5.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 1.5960 -5.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 1.2050 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 2.3027 -4.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 2.0594 -3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 2.0030 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 1.6826 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 1.7024 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.3141 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -0.1471 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -0.4595 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -1.9492 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -2.2092 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -3.6013 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -4.5559 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -4.4951 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 -3.4418 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 -3.5792 -3.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -2.2545 -2.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -1.3323 -3.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2233 -0.0111 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 1.0207 -3.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 2.2558 -3.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 2.3180 -2.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 3.4925 -4.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 3.6375 -5.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1265 3.6274 -4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1941 4.7031 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 4.3942 -2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8036 5.3019 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 5.4409 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 4.1315 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 4.5465 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 3.3689 2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 3.9658 3.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 2.9126 4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 3.6789 5.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 2.7920 6.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 1.8430 5.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 2.5358 5.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 1.4830 4.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 2.1145 4.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -1.1477 -3.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -2.4224 -3.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -2.6469 -3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -1.6224 -3.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -4.0147 -3.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -3.9944 -3.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -3.4347 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -3.4097 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -2.7831 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -2.7536 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -2.0601 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -2.1075 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 -1.4699 3.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -1.9913 5.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -1.2193 6.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -1.5607 7.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 -1.2309 7.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -1.5477 8.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.1524 8.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.8634 9.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1287 1.3573 -8.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8388 -0.2349 -7.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -0.0318 -9.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3540 -1.0332 -7.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 -0.2732 -6.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 1.9457 -6.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 1.1362 -7.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 0.3222 -4.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 -0.3936 -6.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.8053 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 2.5735 -5.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 0.2473 -5.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 0.9938 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 3.2923 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 2.4049 -5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 1.1673 -4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 2.9163 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.2757 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 2.9945 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.4891 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.7534 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 1.0503 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 2.7406 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 1.9880 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 1.4699 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -0.4323 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -0.7217 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 0.1217 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -0.1639 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.2542 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -2.4265 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -1.8277 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -1.5106 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -3.6963 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -4.0891 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -4.6987 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -5.6016 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -4.4213 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -5.4691 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -1.7029 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -0.0931 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 0.2534 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 3.3703 -5.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 4.3359 -3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 4.5199 -5.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 2.7395 -5.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2971 2.6092 -3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0367 3.7737 -4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3446 5.7029 -3.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 4.7784 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 3.3278 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2985 4.4681 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7497 4.8978 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0370 6.3335 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3019 6.0665 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 5.9485 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 3.4278 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3538 3.6681 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 5.1918 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 5.0776 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 2.6038 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 2.8744 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 4.5032 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 4.6228 4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 2.1735 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 2.4358 5.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 4.2442 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 4.3726 6.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 2.2906 7.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 3.4913 7.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 1.2476 5.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 1.1777 6.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 3.1246 6.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 3.1295 4.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 0.7898 5.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.9501 3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 3.1202 4.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 1.4235 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 2.2891 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -0.6834 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.4787 -4.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -4.4338 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -4.6985 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -5.0546 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -3.4608 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.4805 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -4.1554 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -4.4686 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -2.8529 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -1.7233 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.2633 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.8292 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -2.2643 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -2.6824 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 -1.0743 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -1.5816 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -3.1693 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -0.3618 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -1.6323 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 -3.0717 5.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -1.7744 4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -0.1115 6.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 -1.3906 6.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -2.6129 7.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -0.9424 8.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.1148 7.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -1.7000 6.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -2.6445 8.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -0.2703 7.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.8442 9.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -1.9916 8.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -1.4398 10.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -0.8315 10.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 0.1915 9.7510 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 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 1 0 43 44 1 0 44 45 1 0 23 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 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 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 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 23105 1 6 24106 1 0 24107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 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 45144 1 0 46145 1 0 46146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 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 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END