HMDB0000292 RDKit 3D Xanthine 15 16 0 0 0 0 0 0 0 0999 V2000 -3.2608 -0.6489 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -0.3213 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 0.9667 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 1.3458 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 2.5720 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 0.4163 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.4767 -0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.7714 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.6464 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -0.9221 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -1.2255 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 1.6651 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 1.3539 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.0301 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -2.2309 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 2 1 0 10 6 2 0 3 12 1 0 7 13 1 0 8 14 1 0 11 15 1 0 M END