

This file contains example of DCW-calculation

SMILES:  O[C@@H](C(=O)N1COC2([C@H]1C(=O)NCc1c(C)nsc1C)CCCC2)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1
Set (#):   training +; invisible training -; calibration #
Number of structure 1
CAS  1
Number of Monte Carlo optimization probe 1
Threshold 1
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)    :            :     :     :     :    

O...........:     -0.1191:   70:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
=...........:      0.1915:   25:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
N...........:     -0.2644:   65:  116:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
2...........:      0.5441:   19:   90:   94:   99
(...........:     -0.1043:    3:  116:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
=...........:      0.1915:   25:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
N...........:     -0.2644:   65:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
n...........:     -0.0669:  111:   36:   25:   41
s...........:     -0.1155:  124:    7:    4:    7
c...........:      0.0352:   97:  114:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
2...........:      0.5441:   19:   90:   94:   99
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
=...........:      0.1915:   25:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
N...........:     -0.2644:   65:  116:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
O...........:     -0.1191:   70:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
2...........:      0.5441:   19:   90:   94:   99
c...........:      0.0352:   97:  114:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
2...........:      0.5441:   19:   90:   94:   99
(...........:     -0.1043:    3:  116:  110:  111
C...........:      0.4101:   42:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
c...........:      0.0352:   97:  114:  110:  111
1...........:     -0.0324:   17:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
=...(.......:      0.4040:   24:  116:  109:  111
O...=.......:     -0.0384:   73:  116:  110:  111
O...(.......:      0.2428:   69:  116:  110:  111
N...(.......:      0.4729:   64:  116:  110:  111
N...1.......:      0.8120:   66:   68:   55:   69
C...1.......:      0.6863:   44:   79:   65:   80
O...C.......:      0.7375:   74:   76:   84:   82
O...C.......:      0.7375:   74:   76:   84:   82
C...2.......:     -0.1701:   45:   16:   22:   21
2...(.......:     -0.4246:   18:   78:   77:   86
C...1.......:      0.6863:   44:   79:   65:   80
C...(.......:     -0.0605:   41:  116:  110:  111
=...(.......:      0.4040:   24:  116:  109:  111
O...=.......:     -0.0384:   73:  116:  110:  111
O...(.......:      0.2428:   69:  116:  110:  111
N...(.......:      0.4729:   64:  116:  110:  111
N...C.......:     -0.6152:   68:  103:   95:   99
c...C.......:      0.0205:  103:  114:  110:  111
c...1.......:      1.3203:   99:  112:  108:  106
c...1.......:      1.3203:   99:  112:  108:  106
c...(.......:      0.4059:   96:   77:   66:   79
C...(.......:     -0.0605:   41:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
n...(.......:      0.2664:  110:   16:   11:   15
s...n.......:      2.0006:  127:    1:    0:    1
s...c.......:     -0.0621:  126:    3:    3:    3
c...1.......:      1.3203:   99:  112:  108:  106
C...1.......:      0.6863:   44:   79:   65:   80
C...(.......:     -0.0605:   41:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
C...C.......:      0.2450:   48:   89:   80:   80
C...C.......:      0.2450:   48:   89:   80:   80
C...C.......:      0.2450:   48:   89:   80:   80
C...2.......:     -0.1701:   45:   16:   22:   21
2...(.......:     -0.4246:   18:   78:   77:   86
C...(.......:     -0.0605:   41:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
=...(.......:      0.4040:   24:  116:  109:  111
O...=.......:     -0.0384:   73:  116:  110:  111
O...(.......:      0.2428:   69:  116:  110:  111
N...(.......:      0.4729:   64:  116:  110:  111
O...(.......:      0.2428:   69:  116:  110:  111
O...(.......:      0.2428:   69:  116:  110:  111
C...(.......:     -0.0605:   41:  116:  110:  111
O...C.......:      0.7375:   74:   76:   84:   82
c...O.......:     -0.3135:  106:   24:   24:   29
c...2.......:      0.7982:  100:   80:   79:   84
c...2.......:      0.7982:  100:   80:   79:   84
c...1.......:      1.3203:   99:  112:  108:  106
c...1.......:      1.3203:   99:  112:  108:  106
c...c.......:      0.3227:  109:  114:  110:  111
c...c.......:      0.3227:  109:  114:  110:  111
c...c.......:      0.3227:  109:  114:  110:  111
c...2.......:      0.7982:  100:   80:   79:   84
2...(.......:     -0.4246:   18:   78:   77:   86
C...(.......:     -0.0605:   41:  116:  110:  111
c...C.......:      0.0205:  103:  114:  110:  111
c...1.......:      1.3203:   99:  112:  108:  106
c...1.......:      1.3203:   99:  112:  108:  106
c...c.......:      0.3227:  109:  114:  110:  111
c...c.......:      0.3227:  109:  114:  110:  111
c...c.......:      0.3227:  109:  114:  110:  111
c...c.......:      0.3227:  109:  114:  110:  111
c...1.......:      1.3203:   99:  112:  108:  106
<N>..0003...:     -1.4338:   29:   36:   37:   40
<O>..0007...:      4.7858:   37:    6:    5:    7
Cmax 0002...:      0.0262:   60:   88:   93:   98
[C@@H]......:      1.1048:   82:  109:  103:  106
[C@H].......:      1.2250:   84:  102:  104:  108
[C@H].......:      1.2250:   84:  102:  104:  108
[C@H].......:      1.2250:   84:  102:  104:  108
[C@@H]......:      1.1048:   82:  109:  103:  106
(F..N)..Y.Y.:      3.4755:    5:  116:  110:  111
(F..#)..Y.Y.:      0.2019:    4:  116:  110:  111
(Cl.O)..Y.Y.:      2.3519:    9:  116:  110:  111
(Cl.=)..Y.Y.:      0.0262:    8:  116:  110:  111
(Br.S)..Y.Y.:      0.7743:    7:  116:  110:  111
(Br.P)..Y.Y.:      4.2956:    6:  116:  110:  111
(N..S)..Y.Y.:      1.3782:   11:  116:  110:  111
(N..P)..Y.Y.:      0.4229:   10:  116:  110:  111
(O..=)..Y.Y.:      4.0149:   12:  116:  110:  111
(S..#)..Y.Y.:      2.0256:   13:  116:  110:  111

DCW=    58.07061
