

This file contains example of DCW-calculation

SMILES:  n1n[nH]cc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Set (*):   training +; invisible training -; calibration #
Number of structure 1
CAS  1
Number of Monte Carlo optimization probe 9
Threshold 5
SMILES is used in the model

ID is the number of SMILES attribute (SA) in global list of SA
CW(SA) is the correlation weight for SA
NT is the number of SA in training set
NiT is the number of SA in invisible training set
NC is the number of SA in calibration set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NT  : NiT : NC 
    (SA)    :            :     :     :     :    

[nH]........:      1.7045:   77:    6:    7:    4
[N+]........:     -0.2021:   70:   58:   63:   68
[O-]........:     -0.4521:   72:   58:   63:   69
[N+]........:     -0.2021:   70:   58:   63:   68
[O-]........:     -0.4521:   72:   58:   63:   69
[N+]........:     -0.2021:   70:   58:   63:   68
[O-]........:     -0.4521:   72:   58:   63:   69
n...........:     -1.3675:   93:   19:   25:   25
1...........:      1.1573:    7:   62:   72:   73
n...........:     -1.3675:   93:   19:   25:   25
c...........:      0.3431:   79:   46:   54:   63
c...........:      0.3431:   79:   46:   54:   63
1...........:      1.1573:    7:   62:   72:   73
N...........:      0.4888:   44:   85:   72:   63
c...........:      0.3431:   79:   46:   54:   63
1...........:      1.1573:    7:   62:   72:   73
c...........:      0.3431:   79:   46:   54:   63
(...........:     -0.6226:    3:  102:  100:  100
c...........:      0.3431:   79:   46:   54:   63
c...........:      0.3431:   79:   46:   54:   63
(...........:     -0.6226:    3:  102:  100:  100
c...........:      0.3431:   79:   46:   54:   63
c...........:      0.3431:   79:   46:   54:   63
1...........:      1.1573:    7:   62:   72:   73
(...........:     -0.6226:    3:  102:  100:  100
=...........:     -0.6333:   21:  102:  100:   99
O...........:     -0.2099:   53:  102:  100:   99
(...........:     -0.6226:    3:  102:  100:  100
(...........:     -0.6226:    3:  102:  100:  100
(...........:     -0.6226:    3:  102:  100:  100
=...........:     -0.6333:   21:  102:  100:   99
O...........:     -0.2099:   53:  102:  100:   99
(...........:     -0.6226:    3:  102:  100:  100
(...........:     -0.6226:    3:  102:  100:  100
(...........:     -0.6226:    3:  102:  100:  100
=...........:     -0.6333:   21:  102:  100:   99
O...........:     -0.2099:   53:  102:  100:   99
(...........:     -0.6226:    3:  102:  100:  100
n...1.......:     -0.5366:   94:    8:   18:   16
n...1.......:     -0.5366:   94:    8:   18:   16
n...c.......:      0.7686:  100:   14:   18:   20
c...c.......:      1.4090:   91:   32:   33:   48
c...1.......:     -0.3959:   81:   43:   52:   60
N...1.......:      1.3112:   46:   19:   15:   19
c...N.......:      2.0989:   87:   11:    7:   10
c...1.......:     -0.3959:   81:   43:   52:   60
c...1.......:     -0.3959:   81:   43:   52:   60
c...(.......:      1.2808:   78:   46:   52:   63
c...(.......:      1.2808:   78:   46:   52:   63
c...c.......:      1.4090:   91:   32:   33:   48
c...(.......:      1.2808:   78:   46:   52:   63
c...(.......:      1.2808:   78:   46:   52:   63
c...c.......:      1.4090:   91:   32:   33:   48
c...1.......:     -0.3959:   81:   43:   52:   60
1...(.......:      0.5931:    6:   51:   59:   59
=...(.......:     -0.8374:   20:  102:  100:   99
O...=.......:      0.3100:   57:  102:   99:   99
O...(.......:     -0.3231:   52:  102:  100:   99
(...(.......:     -0.2163:    2:   93:   91:   91
(...(.......:     -0.2163:    2:   93:   91:   91
=...(.......:     -0.8374:   20:  102:  100:   99
O...=.......:      0.3100:   57:  102:   99:   99
O...(.......:     -0.3231:   52:  102:  100:   99
(...(.......:     -0.2163:    2:   93:   91:   91
(...(.......:     -0.2163:    2:   93:   91:   91
=...(.......:     -0.8374:   20:  102:  100:   99
O...=.......:      0.3100:   57:  102:   99:   99
O...(.......:     -0.3231:   52:  102:  100:   99

DCW=      4.1629
