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more issue252: sync the parameter text file with the C++ file

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Greg Landrum
2012-09-26 04:11:14 +00:00
parent 1ec40268c4
commit 282e330139
1 changed files with 5 additions and 5 deletions
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10
Data/Crippen.txt
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@@ -12,13 +12,13 @@ C1 [CH2](C)C 0.1441 2.503
C2 [CH](C)(C)C 0 2.433
C2 [C](C)(C)(C)C 0 2.433
C3 [CH3][N,O,P,S,F,Cl,Br,I] -0.2035 2.753
C3 [CH2X4]([N,O,P,S,F,Cl,Br,I])[A] -0.2035 2.753
C4 [CH1X4]([N,O,P,S,F,Cl,Br,I])([A])[A] -0.2051 2.731
C4 [CH0X4]([N,O,P,S,F,Cl,Br,I])([A])([A])[A] -0.2051 2.731
C3 [CH2X4]([N,O,P,S,F,Cl,Br,I])[A;!#1] -0.2035 2.753
C4 [CH1X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])[A;!#1] -0.2051 2.731
C4 [CH0X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])([A;!#1])[A;!#1] -0.2051 2.731
C5 [C]=[!C;A;!#1] -0.2783 5.007
C6 [CH2]=C 0.1551 3.513
C6 [CH1](=C)A 0.1551 3.513
C6 [CH0](=C)(A)A 0.1551 3.513
C6 [CH1](=C)[A;!#1] 0.1551 3.513
C6 [CH0](=C)([A;!#1])[A;!#1] 0.1551 3.513
C6 [C](=C)=C 0.1551 3.513
C7 [CX2]#[A;!#1] 0.0017 3.888
C8 [CH3]c 0.08452 2.464