SDF 文件格式说明

XXXXXX #分子名称
XXXXXX # 产生该文件的软件名称

9 8 0 0 0 0 0 0 0999 V2000 #第一二参数分别代表原子数量和键的数量
0.5369 0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 「
1.4030 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 原子坐标模块:
1.0044 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 1.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 X,Y,Z,‘Symbol’,…
2.8059 1.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 」
1 2 1 0 0 0 0 「
1 9 1 0 0 0 0
2 3 1 0 0 0 0 键参数模块
2 4 1 0 0 0 0 atom_i, atom_j, type_of_bond(1:sing,2:double,3:triple,4:Aromatic),
2 5 1 0 0 0 0 bond_stereo(0:Not stereo, 1:up,6:down)
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0 」
M END

「
00001 properties: charge, isotope, … 」

Solvent produced by yeast-based fermentation of sugars.

$$$$

参考来源：http://www.nonlinear.com/progenesis/sdf-studio/v0.9/faq/sdf-file-format-guidance.aspx