HMDB0245912 RDKit 3D 3-Isobutyl-1-methylxanthine 30 31 0 0 0 0 0 0 0 0999 V2000 2.1965 -0.7911 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.5379 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 0.7463 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 0.5751 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 0.3230 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 1.2770 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 2.4899 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 0.9978 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 2.0821 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -0.2609 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -0.4593 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -1.2577 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -2.5840 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -3.1257 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -2.1162 -0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -0.9455 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 -0.6728 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -1.5151 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -1.1088 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 1.3390 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 1.1729 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 1.4460 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -0.2344 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -0.1425 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 1.5824 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 2.3024 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.9986 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 1.7758 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -4.1952 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -2.2368 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 5 1 0 16 12 2 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 9 26 1 0 9 27 1 0 9 28 1 0 14 29 1 0 15 30 1 0 M END