HMDB0001889 RDKit 3D Theophylline 21 22 0 0 0 0 0 0 0 0999 V2000 2.9395 -0.3331 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 -0.1723 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.2413 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -2.3464 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -1.1600 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -2.0398 -0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.3738 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.1024 -0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 0.0707 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 1.1261 0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 2.3789 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 1.0220 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 2.0228 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -0.6738 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 0.6160 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -1.0761 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.0354 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -1.8225 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 3.0674 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 2.8443 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 2.2286 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 2 1 0 9 5 2 0 1 14 1 0 1 15 1 0 1 16 1 0 6 17 1 0 7 18 1 0 11 19 1 0 11 20 1 0 11 21 1 0 M END