HMDB0259919 RDKit 3D Xanthinol 43 44 0 0 0 0 0 0 0 0999 V2000 -3.6843 -1.1371 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -0.1636 -0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 0.2132 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 1.0112 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 2.1641 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.5604 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -0.7845 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.3231 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -1.2408 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.4405 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.5187 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -2.2702 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.9985 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.4904 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 0.8220 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.3652 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 1.5627 0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 2.9402 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 1.0007 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.6634 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -0.2664 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.8573 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -1.8541 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -0.6156 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -1.7723 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 -0.7634 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 0.7272 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 1.2861 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 0.4238 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9614 2.9426 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -1.3528 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 0.3457 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -1.6187 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 1.1114 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -2.1974 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.5307 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -3.4465 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.2289 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 3.5512 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 3.1143 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -1.0866 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -1.7381 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -0.0924 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 14 10 1 0 21 13 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 11 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 22 41 1 0 22 42 1 0 22 43 1 0 M END