HMDB0061492 RDKit 3D PE(DiMe(13,5)/DiMe(9,3)) 141142 0 0 0 0 0 0 0 0999 V2000 15.9267 4.5563 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7190 3.1562 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2578 2.7819 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7816 2.8025 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3137 2.4658 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0250 1.1086 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5634 0.9100 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3967 -0.3843 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8744 -0.9286 2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6118 -0.3332 2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 -0.3934 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -0.1631 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1974 -1.3751 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -2.4819 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -2.0730 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -1.8048 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -1.4627 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -2.5396 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -2.3593 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -1.2345 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -0.9597 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -1.5833 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.0344 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.5669 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -0.3682 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9066 -1.3559 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -2.2862 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -3.4206 -1.2654 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0752 -4.4810 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 -2.7987 -2.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 -4.2078 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 -4.3639 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4205 -5.0903 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3953 -4.3381 -0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 0.3942 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 0.5742 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -0.0986 3.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 1.4449 2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4013 1.4586 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 1.9485 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 2.1824 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7104 1.1521 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8850 0.7637 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6468 -0.3428 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8898 -0.7335 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8913 0.3948 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7450 1.6401 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8271 2.3505 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0202 3.8092 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1117 4.6221 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8740 4.4870 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7922 1.4956 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2057 1.8268 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2150 0.2541 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8596 -1.0043 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7702 -1.0814 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.5410 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1740 -0.1089 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6661 -0.3666 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9019 4.9512 0.5423 H 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