HMDB0067282 RDKit 3D TG(a-21:0/18:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 1.1212 8.3267 5.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 8.0357 7.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 6.7753 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 6.3150 8.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 6.0118 9.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 4.9479 8.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 3.6320 8.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 2.6663 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 1.3216 7.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 0.3227 6.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 0.0413 6.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -0.9445 6.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2388 -0.4104 4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 -1.3594 3.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -2.6931 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -3.5923 2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -3.0025 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -2.7602 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -3.5754 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -1.6216 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -1.3610 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2069 -1.2848 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.0900 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.9478 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -0.9881 3.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -0.7556 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 0.6603 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 1.0163 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 2.3774 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 3.5058 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 4.7796 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 6.0349 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 6.0692 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 6.0119 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 6.0387 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 5.9509 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 5.9879 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 5.8727 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8257 5.9279 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 5.9115 -3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 4.8199 -4.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 4.4981 -5.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 3.3525 -5.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 2.9749 -6.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 4.1157 -7.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 3.6820 -8.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 4.8179 -9.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 3.1407 -8.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 2.7158 -9.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0393 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 0.2210 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -0.4284 -2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -1.1292 -2.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -0.2398 -3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -0.8524 -4.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -2.2883 -5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -3.1787 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -4.6119 -5.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -5.2941 -4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -5.3650 -3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -6.0228 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -7.4325 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 -7.8123 -1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -9.1956 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -9.8443 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -9.3978 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -8.0422 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -7.7592 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -8.6620 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -8.3334 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -9.2763 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 -8.5302 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4519 -8.1814 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 8.8125 5.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 8.9854 5.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 7.3830 5.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 7.9143 7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 8.8982 7.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 5.9840 6.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 6.9823 7.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 7.0831 9.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 5.3740 9.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 5.6252 10.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 6.9357 9.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 5.2549 7.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 4.7588 8.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 3.2222 9.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 3.7480 8.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 3.1081 6.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 2.6067 7.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.4766 7.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 0.9284 8.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7283 5.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -0.6071 6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 0.9856 7.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -0.3891 7.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -1.8896 6.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -1.1763 6.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 0.5715 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -0.2844 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -1.5095 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 -0.8897 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -2.5995 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -3.1942 4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 -4.5898 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -3.7468 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -3.7334 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 -2.0925 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -2.1127 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -2.1919 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -0.4283 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -1.0511 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 -1.4213 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 1.3661 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 0.6666 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 0.2839 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 0.8480 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 2.4524 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 2.4722 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 3.4319 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 3.4366 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 4.7924 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 4.7512 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 6.8880 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 6.1046 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 5.2820 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 7.0478 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 5.0461 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 6.8268 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 5.1910 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 6.9650 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 4.9722 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 6.7379 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 6.9583 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 5.1412 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 6.5944 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 4.8475 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 6.8179 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 5.0624 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8162 6.1062 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 6.9064 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 5.0493 -4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3130 3.8597 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 5.3885 -5.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 4.1906 -4.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 2.4683 -5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0615 3.6797 -6.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.1182 -7.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 2.6410 -6.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 4.9760 -7.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.5142 -8.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.8991 -9.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 4.3788 -10.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 5.1905 -10.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 5.6305 -9.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 3.8571 -7.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 2.2123 -7.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 3.5863 -9.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 2.2618 -10.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 1.9726 -8.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.3635 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.7769 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.3566 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 0.9012 -3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 -0.4257 -5.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -0.3462 -5.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -2.4010 -6.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -2.7580 -4.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -2.8712 -4.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.2812 -3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -5.2227 -4.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -4.5118 -6.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 -6.2984 -5.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -4.7494 -5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -4.3606 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -5.9687 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -5.4499 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -6.0612 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -7.5254 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -8.1193 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -7.6691 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -7.0662 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -9.8177 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -9.2550 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -9.9974 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -10.9408 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -10.1133 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -9.6047 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -7.8692 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -7.2413 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 -6.7228 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -7.8431 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -8.5952 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 -9.7362 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -7.3008 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 -8.7593 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -10.1758 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 -9.4894 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 -7.8694 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -9.5967 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5838 -7.1627 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 -8.8844 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9109 -8.1812 -2.4888 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 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 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 21 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 70 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 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 21109 1 6 22110 1 0 22111 1 0 26112 1 0 26113 1 0 27114 1 0 27115 1 0 28116 1 0 28117 1 0 29118 1 0 29119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 71196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END