HMDB0014789 RDKit 3D Dyphylline 32 33 0 0 0 0 0 0 0 0999 V2000 -2.9223 -1.9031 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3644 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -0.3598 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 0.0982 1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 0.1968 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.2915 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 0.4162 -2.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 1.3069 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 1.1765 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 1.9392 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 1.3456 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 2.2135 2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 1.2258 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.3808 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -1.2848 -1.7521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.7791 -3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -1.7902 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 -2.7266 -0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -2.6321 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -1.0507 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -2.2611 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.0132 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 2.1168 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.9784 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 0.3747 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 1.7151 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 0.8200 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 2.1965 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.5827 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -1.8498 -3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.0552 -3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -2.7485 -3.1220 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 6 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 2 1 0 9 5 1 0 1 19 1 0 1 20 1 0 1 21 1 0 8 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 16 30 1 0 16 31 1 0 16 32 1 0 M END