HMDB0244424 RDKit 3D 8-Methylxanthen-9-one-4-acetic acid 32 34 0 0 0 0 0 0 0 0999 V2000 4.0910 0.3236 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.1296 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 2.4925 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 3.2675 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 2.6226 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 1.2643 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 0.6570 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -0.6320 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 -1.2172 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -0.3649 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 0.3670 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 0.2298 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.2034 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 -2.5839 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -3.3994 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -2.8049 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -1.4510 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.8490 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -1.5763 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 0.5103 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 -0.1252 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.3543 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 1.0499 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 2.9913 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 4.3551 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 3.2336 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 0.3500 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -1.0394 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 1.2735 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -3.0597 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -4.4735 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -3.3903 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 2 1 0 20 6 2 0 17 8 1 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 4 25 1 0 5 26 1 0 10 27 1 0 10 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 M END