HMDB0247895 RDKit 3D Acefylline 27 28 0 0 0 0 0 0 0 0999 V2000 -2.4465 2.1710 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.9570 -0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 1.0990 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 2.2427 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -0.0362 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.2419 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -2.1821 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -1.5568 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -0.2258 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.8316 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 1.2417 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 2.1712 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.6899 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -1.3555 -0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -2.6516 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 -0.2375 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.3586 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 3.0315 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 2.3647 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 2.0324 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -2.0701 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 0.5062 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7214 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -0.0945 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -2.9272 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 -2.6863 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 -3.4360 0.0489 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 2 0 11 13 1 0 6 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 2 1 0 9 5 1 0 1 18 1 0 1 19 1 0 1 20 1 0 8 21 1 0 10 22 1 0 10 23 1 0 13 24 1 0 15 25 1 0 15 26 1 0 15 27 1 0 M END