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天际之虹

木虫 (小有名气)

应助: 1 (幼儿园)
金币: 1746
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在线: 145.7小时
虫号: 1845365
注册: 2012-06-03
性别: GG
专业: 橡胶及弹性体

[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

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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[基金申请] 基金系统什么内容也没有 30+4	winsaint 2026-08-27	10/500	2026-09-02 11:35 by 大不刘6
[文学芳草园] 梦想 +5	myrtle 2026-08-26	8/400	2026-09-02 02:42 by Leogzhya
[基金申请] 面上合作单位盖章 +6	ssyjh 2026-08-27	9/450	2026-09-01 20:01 by huagongfeihu
[基金申请] 为什么资助数各大高校都创新高，自己申请怎么就这么难 +13	Kittylucky 2026-08-27	14/700	2026-09-01 11:06 by feng6531
[论文投稿] 小白求助投论文要求的highlights应该如何写 5+3	l1963982152 2026-08-29	4/200	2026-09-01 09:04 by 北京莱茵编辑
[基金申请] 麻烦专家们看看评委们的意见（F口面上） +7	gdd2018 2026-08-28	12/600	2026-09-01 08:32 by 尼古拉斯小虫
[基金申请] 国社科又开始会评了，不知道这次命运如何 +7	雨打竹帘 2026-08-30	11/550	2026-08-31 23:16 by hittle2008
[基金申请] 基金未中，这种答复是模板吗？ +6	zhaosm1982 2026-08-27	7/350	2026-08-31 21:18 by qdxxmc
[基金申请] 能否申诉？ +7	echo8914667 2026-08-30	8/400	2026-08-31 17:00 by yihongxu
[基金申请] 中青基了要发朋友圈吗？ +7	349506619 2026-08-28	7/350	2026-08-31 13:39 by 冼亮淀粉酶
[基金申请] 29号明天会评吗 +4	笨笨唐 2026-08-28	4/200	2026-08-31 09:30 by huixian257
[基金申请] 基金不中，共勉 +12	eulota 2026-08-26	12/600	2026-08-31 08:42 by ZJTJZ
[基金申请] 为什么到现在没收到通知？ +5	tannykie 2026-08-29	5/250	2026-08-30 21:05 by purplejack
[基金申请] 有没有仍没收到信息的 +7	德尚中行 2026-08-27	8/400	2026-08-30 20:52 by purplejack
[考博] 找导师 +6	yuanjiabao 2026-08-29	7/350	2026-08-30 14:40 by 生科新手
[基金申请] 我就是申请一个面上项目而已，这评审意见是按照杰青的条件评的吧？ +6	gouxfjh 2026-08-28	11/550	2026-08-30 07:57 by gouxfjh
[基金申请] 国自然评审意见 +13	wangmingqi 2026-08-28	19/950	2026-08-29 10:22 by Poppy1104
[基金申请] 2026年叶企孙基金 +4	bud_bud 2026-08-27	7/350	2026-08-29 07:23 by foolishmani
[基金申请] 看板上这么多中的，有点像50人群里49个人都是骗子的那种感觉…… +5	a089 2026-08-26	6/300	2026-08-27 14:05 by jonewore