HMDB0067201 RDKit 3D TG(a-21:0/18:0/i-20:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 2.0860 -4.3566 -7.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -5.5293 -7.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -5.3136 -5.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -4.0319 -5.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -3.6973 -4.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -4.4617 -3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -5.9080 -3.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -6.3411 -2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -7.7868 -2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -8.3826 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -8.1787 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 -6.9163 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -6.1625 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -4.9849 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -3.8838 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -3.1689 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -2.5186 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -1.4387 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.6741 -1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -1.0631 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 0.0798 1.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0099 -0.1847 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -1.2770 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -2.5852 2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.7047 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -3.7931 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -4.0399 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -4.0816 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -2.7642 4.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -2.7520 6.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -3.5346 6.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -2.9788 6.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -1.4879 6.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -0.9817 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.4011 6.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 1.5449 6.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.7135 6.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 2.9091 6.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 4.2202 6.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 5.3004 5.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 6.6287 6.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 7.7666 5.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 7.6073 4.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 7.8476 6.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 1.0859 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.2555 1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 2.1237 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.7412 2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 2.4023 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 1.4411 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 1.9385 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 1.0955 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 0.9671 -3.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 2.3215 -4.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 2.1465 -5.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 3.4642 -5.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 4.3550 -4.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 5.6781 -5.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 6.5956 -4.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 5.9963 -4.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 7.0004 -3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 6.5492 -2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 5.2031 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 4.9540 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 3.7547 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 3.7801 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 2.4383 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 2.1080 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -4.7280 -7.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -3.9812 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -3.5483 -7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -5.5214 -7.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -6.4735 -6.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -5.2421 -4.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -6.1762 -5.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -4.0411 -6.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -3.2228 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -2.6127 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -3.5213 -3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.3594 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -3.9798 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -6.4351 -4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -6.2898 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -5.6964 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -6.1229 -3.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -8.2943 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -8.0697 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -8.2409 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -9.5237 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -8.8128 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -8.8195 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -7.1630 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -6.3233 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -6.9092 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -5.8842 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -5.3733 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -4.6382 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -4.2517 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -3.1034 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -2.3287 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -3.7679 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -2.1371 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -3.2682 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.5264 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.7446 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -0.4345 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 -3.7468 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -4.7109 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -4.9996 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -3.2644 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -4.8601 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -4.4908 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -2.3050 4.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -2.0902 4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -3.1861 6.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -1.7179 6.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -3.3508 7.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -4.6166 6.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 -2.9877 5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -3.5684 6.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.0341 6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -1.3576 7.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -1.7222 6.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -1.0488 5.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 0.5762 6.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 0.4529 7.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 2.5263 6.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.5105 5.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 1.9981 8.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 0.8269 6.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 2.9845 6.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 2.7750 5.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 4.2784 6.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 4.4723 7.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 5.3158 6.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 5.0691 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 6.7933 7.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 6.6078 5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 8.7231 5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 6.9090 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 8.5712 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 7.2415 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 6.9850 5.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 8.7824 6.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 7.7461 7.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.0250 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 0.5425 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 3.4106 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 2.4023 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 0.4333 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 1.3231 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 2.9767 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 2.0461 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 1.6134 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 0.1169 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 0.3886 -4.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 0.3713 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 2.7728 -4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 2.9897 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 1.5428 -6.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 1.5770 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 4.0051 -6.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 3.2738 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 3.8147 -4.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 4.5141 -3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 5.5505 -6.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 6.1636 -5.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 7.6036 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 6.6981 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 5.0263 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 5.8440 -4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 7.1161 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 8.0103 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 7.2882 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 6.4093 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 4.4700 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 5.3682 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 5.8906 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 4.9619 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 3.7656 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 2.7891 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 4.0948 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 4.5237 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 1.6476 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 2.3761 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.2165 -2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 2.6966 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 1.0068 -1.6197 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 42 44 1 0 21 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 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 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 21104 1 6 22105 1 0 22106 1 0 26107 1 0 26108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 43140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END