XXXXXX #分子名称 XXXXXX # 生成该文件的软件名称
9 8 0 0 0 0 0 0 0999 V2000 #第一个和第二个参数分别代表原子和键的数量 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.
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参考来源：http://www.nonlinear.com/progenesis/sdf-studio/v0.9/faq/sdf-file-format-guidance.aspx