HMDB0064723 RDKit 3D TG(i-20:0/20:0/i-16:0) 179178 0 0 0 0 0 0 0 0999 V2000 2.7279 3.4407 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 3.6692 2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 4.9225 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 6.2210 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 6.5334 2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 7.9092 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 8.4082 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 8.5974 2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 7.4539 2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 6.3423 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 5.2308 2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 5.6512 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 4.4807 4.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 3.4011 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 2.2632 4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 1.2329 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 0.0319 4.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -0.9361 3.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 -2.1424 3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -3.0079 4.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -3.1222 5.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -3.7412 4.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -4.6075 4.9021 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9719 -6.0034 4.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -5.7500 2.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -6.6263 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 -7.8002 2.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -6.1701 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 -4.7130 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -3.9964 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -4.4423 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -4.4332 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -4.8320 -2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -3.8234 -3.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -4.1191 -4.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -3.1719 -5.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.9089 -6.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -2.2963 -6.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.9265 -5.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -0.3971 -4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 0.9837 -4.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 1.6074 -3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 0.9532 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 0.7901 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 2.1537 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.1057 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -4.4300 4.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -4.5602 3.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -4.5064 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -4.3265 4.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -4.6499 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -4.7885 2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -4.9927 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -3.8985 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -4.2761 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -3.2853 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -1.9349 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.0261 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 0.3317 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 1.2342 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.4718 -3.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 2.3935 -4.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 2.6532 -5.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 3.3036 -5.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 3.5877 -7.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 3.5421 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 4.0150 2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 2.3561 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 3.5382 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 2.7928 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 4.9060 4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 4.8960 3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 7.0275 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 6.3277 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 5.8161 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 6.3575 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 8.6449 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 7.8832 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 9.4380 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 7.8114 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 9.3490 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 9.1717 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 7.1116 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 7.8860 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 6.0025 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 6.6996 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 4.7712 3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 4.4458 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 6.4420 4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 6.0796 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 4.0571 5.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 4.8531 5.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 2.9735 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 3.7629 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 1.8637 5.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 2.6727 5.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 0.8825 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 1.6827 2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 0.4105 4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -0.4031 4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 -0.3692 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 -1.1476 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -1.7916 4.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 -2.6986 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -4.7081 5.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -6.1568 4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -6.7560 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 -6.3483 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -6.7393 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -4.6259 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -4.2293 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -3.9995 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -2.8906 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -3.8802 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -5.5085 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -5.2625 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -3.5290 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -4.7758 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -5.8553 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.8425 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -3.9925 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -4.3067 -4.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -5.1310 -5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -2.2359 -5.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -3.6266 -6.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -2.3500 -7.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -3.9200 -7.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -2.8673 -5.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -2.0718 -7.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -0.9062 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.2081 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -1.0992 -4.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -0.3133 -5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 0.9700 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 1.6438 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 2.6917 -3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 1.6299 -4.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 0.0027 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 1.5901 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 0.4314 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 1.9927 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 2.7203 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 2.7160 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -1.0220 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.5337 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 0.3952 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -5.1873 5.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -3.4582 5.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -5.5641 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -3.8053 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -3.8996 3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -5.6504 3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -5.9644 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -5.1819 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -3.7123 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -2.9879 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -5.2177 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5404 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.7177 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -3.1053 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -1.4479 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -2.0118 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -1.5153 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -0.8913 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 0.8238 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 0.2002 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 2.2019 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 0.7813 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 0.5456 -4.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 2.0043 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 3.3760 -4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 1.9550 -5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.7066 -6.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 3.8655 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 3.9693 -6.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 2.4656 -5.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 4.3313 -6.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0347 -7.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 4.1507 -7.4419 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 44 46 1 0 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 1 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 45141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 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