HMDB0251602 RDKit 3D Doxofylline 33 35 0 0 0 0 0 0 0 0999 V2000 -2.7152 -1.3410 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 -0.6218 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.9816 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -2.0091 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -0.2928 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.8249 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.3381 2.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 0.5782 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -0.4195 1.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -1.4442 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -1.0997 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 0.0132 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 0.6020 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 0.2434 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -0.9264 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.1696 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 2.3470 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.4754 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 0.8210 -1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -2.4054 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.3609 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -0.9138 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 0.7389 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -2.3602 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.8049 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -1.9665 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 1.6919 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 0.1544 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 0.0844 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.0462 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 2.9451 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 2.9257 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 1.9483 1.2560 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 1 0 12 13 1 0 13 14 1 0 14 15 1 0 6 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 2 1 0 9 5 1 0 15 11 1 0 1 20 1 0 1 21 1 0 1 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 M END