HMDB0066632 RDKit 3D TG(i-21:0/i-20:0/i-15:0) 179178 0 0 0 0 0 0 0 0999 V2000 -5.4289 3.6440 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 2.9186 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 3.9847 -2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 1.8941 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.1652 -2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 0.1409 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -0.5384 -3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -1.5626 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -2.2791 -4.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -3.3079 -3.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -2.6907 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -3.8057 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.3514 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -4.5708 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -4.3327 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 -3.8547 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -3.6031 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -3.1691 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -1.9177 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 -1.5506 3.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -0.2877 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 0.7691 3.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.2978 4.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 0.8633 4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.5766 5.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7411 1.8774 5.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 1.7422 5.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 2.7715 5.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 3.8649 4.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 2.6093 5.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 3.8928 5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 3.8441 5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.7772 4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 2.6501 4.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 1.5137 3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1532 1.2229 3.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5431 0.1101 2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2076 0.4397 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6448 -0.7405 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3293 -0.4376 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7131 -1.5176 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 -2.8333 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4769 -1.1294 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.4736 4.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -1.6037 5.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -1.5807 6.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -2.7018 4.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -2.3419 4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -3.3852 3.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -3.7771 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -2.8904 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.6169 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.7468 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -0.4295 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 0.2962 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.6509 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 2.2828 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 3.6145 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 4.1614 -3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 3.2414 -4.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 3.0440 -4.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 2.1269 -5.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 0.7467 -5.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -0.1052 -6.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 0.0944 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 3.8032 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 3.0659 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 4.6408 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 2.4793 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 5.0133 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 4.0346 -3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 3.8035 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 1.2219 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 2.4863 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 0.6724 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 1.8619 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -0.5481 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.7266 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.9978 -4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.2049 -4.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -2.2495 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.9889 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -1.5609 -4.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -2.8412 -4.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -3.7703 -4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -4.1237 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.9326 -3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -2.1661 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -4.6520 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -4.2092 -3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -2.6448 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -2.8462 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -5.0726 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -5.2959 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 -3.4984 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 -5.2047 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -4.5972 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -2.9303 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -2.9217 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2202 -4.5733 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -4.0351 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 -3.0405 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 -1.0766 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -1.9008 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 -1.2849 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -2.3651 4.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 1.3800 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 1.5851 5.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.3665 6.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 2.6222 5.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 2.1878 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.3109 6.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 1.8095 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 4.7579 5.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 4.0824 4.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 4.8380 5.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 3.7866 6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 1.7794 4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 3.0060 3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 3.5987 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 2.4174 5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 0.6678 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 1.9023 2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5024 0.8797 4.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7686 2.1109 3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 -0.8498 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6479 -0.0008 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 0.5954 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 1.3424 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0821 -1.6126 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7238 -0.9018 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2530 -0.1710 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8974 0.4754 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8212 -1.7348 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9231 -2.7508 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3499 -3.6152 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1869 -3.2506 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 -0.1696 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4332 -1.0458 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8645 -1.8889 -3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -3.2218 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -3.5268 5.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -1.3469 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -2.2415 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -3.0516 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -4.3412 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -4.0584 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -4.7943 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -3.5011 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -2.6648 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -1.0894 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -0.8852 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -2.3406 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -2.4016 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 0.1666 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.7001 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.3908 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.3052 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 1.5412 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 2.3179 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 1.5825 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 2.3462 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 3.6246 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 4.3731 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 5.1656 -3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 4.2549 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 3.7684 -5.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 2.3102 -4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 2.7188 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 4.0296 -4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 2.5953 -6.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 1.9967 -4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 0.7998 -5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 -1.1598 -6.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.2517 -7.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 -0.0737 -5.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 0.7430 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 -0.7731 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 -0.2834 -3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 41 43 1 0 25 44 1 0 44 45 1 0 45 46 2 0 45 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 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 3 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 20105 1 0 20106 1 0 24107 1 0 24108 1 0 25109 1 1 26110 1 0 26111 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 42135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 43140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 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