HMDB0001847 RDKit 3D Caffeine 24 25 0 0 0 0 0 0 0 0999 V2000 -2.4636 -2.0174 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -0.9535 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 -1.2106 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -2.3903 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.2221 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 1.0812 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 1.8627 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.0949 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -0.1805 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -1.3035 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.3673 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 2.7381 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.3377 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 0.6243 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -1.5791 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -2.6697 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -2.6503 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 1.4588 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -1.4664 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -1.0117 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.2202 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 2.8541 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 3.4191 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 3.0373 -0.7639 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 6 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 2 1 0 9 5 1 0 1 15 1 0 1 16 1 0 1 17 1 0 8 18 1 0 10 19 1 0 10 20 1 0 10 21 1 0 12 22 1 0 12 23 1 0 12 24 1 0 M END