HMDB0068889 RDKit 3D TG(i-22:0/a-17:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -6.3111 2.0729 -3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 1.5921 -2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 2.5108 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 2.5099 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 1.9655 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 1.8461 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 1.3168 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 1.1171 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 0.2300 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 0.4764 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -0.6475 -3.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.6106 -5.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.6735 -6.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -1.9445 -5.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -2.0186 -6.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.0455 -6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -4.4809 -6.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -4.8843 -5.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -6.3978 -5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -6.6953 -3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -8.1470 -3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -8.3892 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -7.9591 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -8.1183 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -7.6253 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 -7.2884 1.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -7.5412 2.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -7.0954 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -5.6644 4.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8573 -4.9934 3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 -4.5951 1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -3.6707 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -3.0622 2.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -3.2851 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -4.3165 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -4.8772 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -3.9115 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -3.1096 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -2.2251 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -1.3915 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 -0.5191 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 0.4512 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 1.3393 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9866 2.1941 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 3.2989 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 3.0178 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 4.2046 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 4.7299 -2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 5.8820 -3.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 5.4190 -3.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 6.4948 -4.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 6.0004 -4.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 5.4871 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 4.9576 -5.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -4.8685 4.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -4.2992 5.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 -4.5470 6.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -3.4501 5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -2.0012 5.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.0834 6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.3363 5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 1.3892 6.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 2.7682 5.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.1039 6.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 4.4599 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 4.4465 4.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 5.7005 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 6.0269 3.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 7.2787 3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 7.8234 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 8.1438 4.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 7.1274 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 5.7056 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 1.3453 -4.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2598 2.0750 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 3.0834 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 0.5681 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 1.5722 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 3.5465 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9859 1.6190 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2484 2.4283 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 3.4157 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 0.9485 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 2.5794 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.8231 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.0367 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 0.3707 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 2.0309 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 0.7616 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.1184 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -0.8347 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.1746 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 0.5457 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 1.4187 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -1.6316 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -0.5388 -3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 0.2785 -5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -1.4947 -5.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.7417 -7.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 0.2319 -5.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -2.8204 -6.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -1.9450 -4.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 -2.0081 -7.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -1.0100 -6.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 -2.8601 -7.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -2.7545 -5.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 -5.0504 -6.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -4.7400 -7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -4.6458 -4.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -4.3252 -4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -6.8814 -5.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -6.7569 -5.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -6.1394 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -6.3310 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -8.4308 -4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -8.7866 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -7.8702 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -9.4791 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -8.7322 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -7.0031 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -7.6372 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -9.2198 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -7.6586 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -7.5218 4.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 -5.6675 5.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -5.5828 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -4.0438 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -2.4007 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -2.9418 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -3.7961 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -5.1184 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -5.7033 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -5.3498 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -4.5211 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -3.2364 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -3.6811 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -2.3820 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -1.5398 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -2.8196 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.7628 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 -2.0440 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 0.1277 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 -1.1045 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -0.2404 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 0.9091 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 1.8993 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 0.6310 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 1.5045 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 2.6472 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 4.1642 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 3.7421 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.0943 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 2.9158 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 5.0179 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 3.7785 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 3.9787 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 5.1427 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 6.4114 -4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 6.6474 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 5.1372 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 4.6010 -4.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 6.8255 -5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 7.4142 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 6.9270 -5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 5.6873 -3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 4.3806 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 5.9221 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 5.4065 -6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 4.3073 -5.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 4.2388 -5.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -3.5953 7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -3.7666 5.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -1.7068 4.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -1.6416 6.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.2354 7.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -1.3378 5.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 0.4339 4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.5097 6.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 1.4814 7.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.2537 5.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 2.7218 4.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 3.5237 6.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 3.0933 7.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 2.3556 5.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 4.5585 6.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 5.2927 6.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 3.5750 3.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 4.2361 3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 6.5397 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 5.6519 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 5.1515 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 6.1471 5.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 7.1011 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 8.0606 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 8.8617 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 8.3385 5.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 7.3695 5.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 9.0908 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 7.7478 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 7.2265 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 4.9718 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 5.5103 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 5.4239 3.9954 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 3 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 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 2 0 32 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 29 55 1 0 55 56 1 0 56 57 2 0 56 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 4 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 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 1 30126 1 0 30127 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 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 51162 1 0 51163 1 0 52164 1 0 53165 1 0 53166 1 0 53167 1 0 54168 1 0 54169 1 0 54170 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