This file contains the statistical classification of structural attributes (SA)



SMILES is used in the model
The classification is follows:
- if SA has CW(SA)>0 in all probes of the Monte Carlo optimization
then the SA is a promoter of the Endpoint increase (List 1)
- if SA has CW(SA)<0 in all probes of the Monte Carlo optimization
then the SA is a promoter of the Endpoint decrease (List 2)
- if SA has CW(SA)>0 together with CW(SA)<0 
then the role of SA is undefined (list 3)
- if SA is blocked, i.e., CW(SA)=0 
then the SA without of the model (list 4)

Each list is starting by No.=1, the ID is the numbering in total list of attributes.

NSs, NSc, and NVs are numbers of SMILES which contain SA 
in training, invisible training, and calibration sets, respectively

  No. :  ID : SAk        : CWs Probe 1: CWs Probe 2: CWs Probe 3:        NSs :        NSc :        NSv : Defect[SAk]:
     1:    6:1...........:     0.71993:     0.66823:     0.59046:          24:          24:          23:      0.0000
     2:   54:c...........:     0.02192:     0.14295:     0.18672:          24:          24:          23:      0.0000
     3:   55:c...1.......:     1.19662:     1.68126:     1.62323:          24:          24:          23:      0.0000
     4:   66:c...c.......:     0.05945:     0.02744:     0.02501:          24:          24:          23:      0.0000
     5:    2:(...........:     0.32869:     0.53223:     0.43204:          16:          16:          15:      0.0005
     6:   53:c...(.......:     0.25869:     0.25187:     0.36663:          16:          16:          15:      0.0005
     7:   56:c...2.......:     0.11781:     0.12812:     0.21641:          15:          19:          18:      0.0048
     8:   17:C...........:     0.04840:     0.00042:     0.10393:           7:           7:           8:      0.0037
     9:   57:c...3.......:     1.14619:     1.36907:     1.21893:           7:           9:           8:      0.0037
    10:   71:n...c.......:     0.56094:     0.73908:     0.60028:           4:           1:           1:      0.0246
    11:    5:1...(.......:     0.16669:     0.19074:     0.31661:           3:           5:           9:      0.0222
    12:   18:C...1.......:     0.17042:     0.26386:     0.04331:           3:           0:           0:      1.0000
    13:   58:c...4.......:     0.42289:     0.45294:     0.42689:           3:           1:           2:      0.0076
     1:   33:N...........:    -0.00807:    -0.36600:    -0.22308:          24:          24:          23:      0.0000
     2:   63:c...N.......:    -0.57153:    -0.21498:    -0.45368:          18:          17:          19:      0.0021
     3:   31:N...(.......:    -0.39882:    -0.26547:    -0.45843:          11:          11:           7:      0.0086
     4:   16:C...(.......:    -0.37673:    -0.47683:    -0.51298:           5:           5:           6:      0.0048
     5:   39:O...........:    -0.32277:    -0.29240:    -0.37469:           5:           4:           8:      0.0107
     6:    9:2...1.......:    -0.35635:    -0.35501:    -0.11676:           4:           6:           1:      0.0246
     7:   12:4...........:    -0.32301:    -0.49258:    -0.65451:           3:           1:           2:      0.0076
     8:   59:c...C.......:    -0.54049:    -0.68930:    -0.81277:           3:           6:           6:      0.0151
     1:    8:2...........:     0.21867:     0.14155:    -0.18591:          15:          19:          19:      0.0059
     2:   10:3...........:    -0.01907:     0.24791:     0.32541:           7:           9:           8:      0.0037
     3:   37:O...(.......:     0.05660:    -0.15779:     0.01912:           4:           1:           3:      0.0052
     4:   67:n...........:    -0.22655:    -0.18415:     0.03386:           4:           1:           1:      0.0246
     1:   11:3...2.......:         0.0:         0.0:         0.0:           2:           1:           3:      0.0000
     2:   21:C...C.......:         0.0:         0.0:         0.0:           2:           1:           3:      0.0000
     3:   22:F...(.......:         0.0:         0.0:         0.0:           2:           1:           0:      0.0000
     4:   23:F...........:         0.0:         0.0:         0.0:           2:           1:           0:      0.0000
     5:   28:Cl..(.......:         0.0:         0.0:         0.0:           2:           3:           0:      0.0000
     6:   29:Cl..........:         0.0:         0.0:         0.0:           2:           3:           1:      0.0000
     7:   36:N...3.......:         0.0:         0.0:         0.0:           2:           1:           0:      0.0000
     8:   40:O...1.......:         0.0:         0.0:         0.0:           2:           0:           1:      0.0000
     9:   42:O...C.......:         0.0:         0.0:         0.0:           2:           0:           1:      0.0000
    10:   60:c...F.......:         0.0:         0.0:         0.0:           2:           0:           0:      0.0000
    11:   69:n...2.......:         0.0:         0.0:         0.0:           2:           1:           1:      0.0000
    12:   70:n...3.......:         0.0:         0.0:         0.0:           2:           0:           1:      0.0000
    13:    3:+...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    14:    4:-...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    15:    7:2...(.......:         0.0:         0.0:         0.0:           1:           2:           4:      0.0000
    16:   14:=...(.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    17:   15:=...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    18:   25:Br..(.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    19:   26:Br..........:         0.0:         0.0:         0.0:           1:           0:           2:      0.0000
    20:   32:N...+.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    21:   34:N...1.......:         0.0:         0.0:         0.0:           1:           4:           3:      0.0000
    22:   35:N...2.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    23:   38:O...-.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    24:   41:O...=.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    25:   43:S...(.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    26:   44:S...........:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    27:   45:[...(.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    28:   46:[...+.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    29:   47:[...-.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    30:   48:[...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    31:   50:[...N.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    32:   51:[...O.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    33:   52:[...[.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    34:   65:c...S.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    35:   68:n...1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    36:    1:(...(.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    37:   13:4...3.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    38:   19:C...2.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    39:   20:C...3.......:         0.0:         0.0:         0.0:           0:           2:           2:      0.0000
    40:   24:F...C.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    41:   27:Br..1.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    42:   30:Cl..1.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    43:   49:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    44:   61:c...Br......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    45:   62:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    46:   64:c...O.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000

