HMDB0041889 RDKit 3D Etamiphylline 41 42 0 0 0 0 0 0 0 0999 V2000 -4.7725 -0.5192 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 0.2678 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -0.6276 -0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.3312 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -0.4843 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 0.0028 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 0.5837 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 1.1969 -0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 2.4676 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 2.6422 0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 1.4570 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.5542 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -0.7426 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -1.5487 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -1.1392 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 -2.5107 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -0.2152 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.5571 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 1.0447 0.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 2.0190 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5735 -0.7117 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4492 -1.4505 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2511 0.1522 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 0.9493 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 0.8565 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -1.7416 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -2.1978 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 0.5816 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -0.8531 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -0.6981 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -0.6883 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.8642 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.2052 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.3557 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 3.2005 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -2.8179 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -3.2223 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 -2.5696 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 1.4599 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 2.8078 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 2.3681 0.2798 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 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 12 8 1 0 19 11 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 9 35 1 0 16 36 1 0 16 37 1 0 16 38 1 0 20 39 1 0 20 40 1 0 20 41 1 0 M END