HMDB0001860 RDKit 3D Paraxanthine 21 22 0 0 0 0 0 0 0 0999 V2000 -2.7364 -1.4248 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -0.4165 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 0.8641 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 1.1780 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 1.8176 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 1.5556 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.2572 0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.4543 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.2298 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -0.9610 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 0.2409 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.7131 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -1.9035 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -2.3529 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -1.1161 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -1.5475 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 2.8180 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 1.7412 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -1.4535 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -0.6494 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -1.6185 -0.8798 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 9 11 1 0 11 12 1 0 12 13 2 0 12 2 1 0 11 6 2 0 1 14 1 0 1 15 1 0 1 16 1 0 5 17 1 0 8 18 1 0 10 19 1 0 10 20 1 0 10 21 1 0 M END