HMDB0066533 RDKit 3D TG(i-21:0/i-19:0/i-19:0) 188187 0 0 0 0 0 0 0 0999 V2000 2.8350 -3.8124 -4.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -2.5256 -4.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -2.8437 -5.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -1.8982 -3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.7338 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -2.0808 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -3.0015 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -2.4853 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -3.4270 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -3.5481 2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -2.2469 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.4047 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -2.8414 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -1.7946 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.0916 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -1.0559 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 0.3432 -2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 1.2656 -3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.6636 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 3.4299 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 3.4401 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 3.3950 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 3.4927 -2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 3.5322 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 3.4567 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3186 3.6500 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 4.9475 1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 5.5071 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 4.7214 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 6.8788 2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 7.1606 4.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 8.6390 4.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 9.0748 5.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 8.3895 6.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 8.6582 5.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 8.0503 5.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 6.5674 5.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 5.8885 4.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 4.3866 4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 3.7048 3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 4.1852 2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 4.0018 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 2.5820 2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 2.3890 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 2.8250 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6985 4.2632 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0242 2.4148 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 2.1929 -0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 1.7984 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 2.6778 -1.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.3207 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 -0.1402 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -1.5973 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -2.1031 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -3.5966 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 -4.4040 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -5.8699 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -6.7169 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -8.1526 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -9.1312 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -8.8474 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -9.7926 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -9.9271 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -8.6507 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -8.9217 -2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -7.5919 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -6.5868 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -7.7156 -3.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -4.3790 -5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -3.6119 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -4.4917 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -1.8197 -5.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -3.5567 -4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.8932 -5.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -3.1658 -6.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -1.6486 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.9167 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -3.0086 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 -3.6855 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -2.0388 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.0839 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -3.2411 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -3.9536 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -1.4856 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -2.4608 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.9958 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -4.3844 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -4.2588 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -3.9782 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.3664 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -2.0524 3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -1.5273 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -3.2528 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -2.7543 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -3.8729 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -1.6393 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.8363 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.2746 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -3.0694 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -0.9702 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.3529 -3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.6691 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.3412 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 0.8028 -4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 1.1891 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 3.1335 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 2.8267 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 2.7694 -4.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 4.3890 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 2.6063 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 4.3571 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 4.2136 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 2.9480 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 3.4089 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 7.1573 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 7.5628 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 6.5810 4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 6.9521 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 9.2395 3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 8.8483 3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 10.1663 5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 9.0623 6.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 7.2971 6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 8.7610 7.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 9.7735 5.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 8.3933 4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 8.3963 5.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 8.4324 6.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 6.3079 6.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 6.1474 6.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 6.1982 3.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 6.1310 4.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 3.9982 5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 4.0626 5.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 3.9452 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 2.5996 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 5.2369 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 3.6042 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 4.6256 3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 4.3742 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 1.9728 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 2.0569 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7922 1.2650 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 2.8381 3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 2.2432 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3498 4.9370 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 4.5247 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8093 4.5397 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1924 1.3297 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0699 2.6714 3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8405 2.9530 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -0.2164 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 0.0758 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 0.2078 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 0.3748 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -2.1407 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3074 -1.7855 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0419 -1.6359 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -1.8876 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -3.8451 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 -3.8844 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -4.1786 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -4.1049 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -6.2206 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 -6.1411 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -6.5187 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -6.4472 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 -8.4512 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 -8.2994 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -10.1435 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -9.0513 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -8.9055 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -7.8072 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -9.4188 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -10.7909 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -10.3817 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -10.6286 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -7.8866 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -8.1943 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -9.5802 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -9.3640 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -7.2358 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -6.0438 -3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -7.1205 -3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -5.7856 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -8.7338 -3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -7.0253 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 -7.4235 -2.9164 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 25 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 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 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 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 6 26113 1 0 26114 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 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 46146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 47151 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 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END