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[求助]
msi2lmp将MS文件转换为lammps的data文件时，出现Unable to find bond data for c1 ct 已有1人参与
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我按照论坛里面其他帖子的方法，将MS中的文件保存为car格式后，利用msi2lmp转换时，在data.xxxx中出现这样的信息。我是在Windows下运行的。 Running msi2lmp v3.9.6 / 11 Sep 2014 Forcefield: Class II Forcefield file name: ..\frc_files\cff91.frc Output is recentered around geometrical center Output contains style flag hints System translated by: 0 0 0 Reading car file: test.car Reading mdf file: test.mdf Building internal coordinate lists Reading forcefield file Get force field parameters for this system Unable to find bond data for c1 ct 最后一句是找不到c1 和 ct的化学键数据吗？我在下面把我的mdf文件中的信息列出来了，请各位大侠帮忙看看应该怎么解决这个问题，跪谢orz !BIOSYM molecular_data 4 !Date: Mon May 11 21:45:42 2015 Materials Studio Generated MDF file #topology @column 1 element @column 2 atom_type @column 3 charge_group @column 4 isotope @column 5 formal_charge @column 6 charge @column 7 switching_atom @column 8 oop_flag @column 9 chirality_flag @column 10 occupancy @column 11 xray_temp_factor @column 12 connections @molecule Sketch1 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch3 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch1_AC1 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC2 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC3 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC4 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC5 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC6 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC7 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC8 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC9 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch3_AC1 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC2 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC3 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC4 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC5 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC6 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC7 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC8 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC9 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 ! #symmetry @periodicity 3 xyz @group (P1) #atomset @list backbone Sketch1 Sketch1:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch3 Sketch3:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch1_AC1 Sketch1_AC1:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC2 Sketch1_AC2:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC3 Sketch1_AC3:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC4 Sketch1_AC4:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC5 Sketch1_AC5:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC6 Sketch1_AC6:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC7 Sketch1_AC7:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC8 Sketch1_AC8:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC9 Sketch1_AC9:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch3_AC1 Sketch3_AC1:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC2 Sketch3_AC2:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC3 Sketch3_AC3:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC4 Sketch3_AC4:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC5 Sketch3_AC5:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC6 Sketch3_AC6:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC7 Sketch3_AC7:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC8 Sketch3_AC8:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC9 Sketch3_AC9:C4H8_2:H1 C1 C2 C3 C4 H8 #end |
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