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...........:     0.60356:     1.06444:     0.64661:          24:          24:          23:      0.0000
     2:   33:N...........:     0.00628:     0.02472:     0.05731:          24:          24:          23:      0.0000
     3:   54:c...........:     0.14153:     0.23551:     0.11139:          24:          24:          23:      0.0000
     4:   55:c...1.......:     1.73495:     1.77372:     1.73894:          24:          24:          23:      0.0000
     5:    2:(...........:     0.30492:     0.03953:     0.17319:          16:          16:          15:      0.0005
     6:   53:c...(.......:     0.12192:     0.27811:     0.21665:          16:          16:          15:      0.0005
     7:    8:2...........:     0.12938:     0.13771:     0.27867:          15:          19:          19:      0.0059
     8:   56:c...2.......:     0.16461:     0.00744:     0.10885:          15:          19:          18:      0.0048
     9:   57:c...3.......:     1.17869:     1.22659:     0.95788:           7:           9:           8:      0.0037
    10:   71:n...c.......:     0.60618:     0.82547:     0.61941:           4:           1:           1:      0.0246
    11:    5:1...(.......:     0.65326:     0.71755:     0.46075:           3:           5:           9:      0.0222
    12:   18:C...1.......:     0.26116:     0.18295:     0.34253:           3:           0:           0:      1.0000
    13:   58:c...4.......:     0.35389:     0.42374:     0.68215:           3:           1:           2:      0.0076
    14:   22:F...(.......:     0.10055:     0.30083:     0.33553:           2:           1:           0:      1.0000
    15:   28:Cl..(.......:     0.34520:     0.38973:     0.13257:           2:           3:           0:      1.0000
    16:   29:Cl..........:     0.30363:     0.36389:     0.37937:           2:           3:           1:      0.0133
    17:   42:O...C.......:     0.79374:     0.54856:     0.61760:           2:           0:           1:      0.0133
    18:   70:n...3.......:     0.19296:     0.25483:     0.93658:           2:           0:           1:      0.0133
     1:   63:c...N.......:    -0.72092:    -0.41793:    -0.60307:          18:          17:          19:      0.0021
     2:   31:N...(.......:    -0.28340:    -0.19883:    -0.33592:          11:          11:           7:      0.0086
     3:   16:C...(.......:    -0.39371:    -0.20877:    -0.09205:           5:           5:           6:      0.0048
     4:    9:2...1.......:    -0.39352:    -0.46204:    -0.06119:           4:           6:           1:      0.0246
     5:   67:n...........:    -0.00394:    -0.23182:    -0.42599:           4:           1:           1:      0.0246
     6:   12:4...........:    -0.30934:    -0.37212:    -0.82608:           3:           1:           2:      0.0076
     7:   59:c...C.......:    -0.46570:    -0.24609:    -0.23040:           3:           6:           6:      0.0151
     8:   11:3...2.......:    -0.54415:    -0.64714:    -0.74417:           2:           1:           3:      0.0094
     9:   36:N...3.......:    -0.67945:    -0.50467:    -0.63768:           2:           1:           0:      1.0000
    10:   40:O...1.......:    -0.37754:    -0.74804:    -0.39809:           2:           0:           1:      0.0133
    11:   60:c...F.......:    -0.57700:    -0.89771:    -0.78970:           2:           0:           0:      1.0000
    12:   69:n...2.......:    -0.39499:    -0.38955:    -0.42329:           2:           1:           1:      0.0133
     1:   66:c...c.......:     0.07368:    -0.03598:    -0.03435:          24:          24:          23:      0.0000
     2:   10:3...........:     0.19231:    -0.13686:     0.13570:           7:           9:           8:      0.0037
     3:   17:C...........:     0.13123:     0.08866:    -0.20679:           7:           7:           8:      0.0037
     4:   39:O...........:    -0.16417:     0.16851:    -0.11896:           5:           4:           8:      0.0107
     5:   37:O...(.......:    -0.00613:    -0.07318:     0.04578:           4:           1:           3:      0.0052
     6:   21:C...C.......:    -0.07417:    -0.03097:     0.29518:           2:           1:           3:      0.0094
     7:   23:F...........:     0.06968:     0.12741:    -0.16847:           2:           1:           0:      1.0000
     1:    3:+...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
     2:    4:-...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
     3:    7:2...(.......:         0.0:         0.0:         0.0:           1:           2:           4:      0.0000
     4:   14:=...(.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
     5:   15:=...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
     6:   25:Br..(.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
     7:   26:Br..........:         0.0:         0.0:         0.0:           1:           0:           2:      0.0000
     8:   32:N...+.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
     9:   34:N...1.......:         0.0:         0.0:         0.0:           1:           4:           3:      0.0000
    10:   35:N...2.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    11:   38:O...-.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    12:   41:O...=.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    13:   43:S...(.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    14:   44:S...........:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    15:   45:[...(.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    16:   46:[...+.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    17:   47:[...-.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    18:   48:[...........:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    19:   50:[...N.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    20:   51:[...O.......:         0.0:         0.0:         0.0:           1:           2:           6:      0.0000
    21:   52:[...[.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    22:   65:c...S.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    23:   68:n...1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    24:    1:(...(.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    25:   13:4...3.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    26:   19:C...2.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    27:   20:C...3.......:         0.0:         0.0:         0.0:           0:           2:           2:      0.0000
    28:   24:F...C.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    29:   27:Br..1.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    30:   30:Cl..1.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    31:   49:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    32:   61:c...Br......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    33:   62:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    34:   64:c...O.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000

