HMDB0247463 RDKit 3D 8-Phenyltheophylline 31 33 0 0 0 0 0 0 0 0999 V2000 -4.6704 0.1960 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 0.1628 0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 0.0541 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.0166 2.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 0.0166 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.0834 1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -0.0735 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -0.1626 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.1439 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -0.2306 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -0.3380 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -0.3566 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -0.2699 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.0346 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 0.0931 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 0.1993 -1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 0.2792 -2.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 0.2372 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 0.3390 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -0.8053 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 0.4156 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 0.9803 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -0.1560 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.0610 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.2153 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4018 -0.4078 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -0.4416 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -0.2838 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.1465 -3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 1.3071 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -0.4156 -3.3135 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 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 2 1 0 15 5 2 0 13 8 1 0 1 20 1 0 1 21 1 0 1 22 1 0 6 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 13 28 1 0 17 29 1 0 17 30 1 0 17 31 1 0 M END