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...........:     1.45624:     0.83931:     0.38966:          24:          24:          23:      0.0000
     2:   54:c...........:     0.17772:     0.17163:     0.02525:          24:          24:          23:      0.0000
     3:   55:c...1.......:     2.06316:     1.43399:     1.41107:          24:          24:          23:      0.0000
     4:   53:c...(.......:     0.26788:     0.37040:     0.22332:          16:          16:          15:      0.0005
     5:    8:2...........:     0.08830:     0.06138:     0.46056:          15:          19:          19:      0.0059
     6:   56:c...2.......:     0.26166:     0.17206:     0.14048:          15:          19:          18:      0.0048
     7:   10:3...........:     0.39620:     0.02410:     0.25494:           7:           9:           8:      0.0037
     8:   57:c...3.......:     1.28081:     1.04499:     0.98961:           7:           9:           8:      0.0037
     9:   37:O...(.......:     0.10966:     0.33102:     0.43623:           4:           1:           3:      0.0052
    10:   71:n...c.......:     0.61327:     0.65507:     0.57233:           4:           1:           1:      0.0246
    11:    5:1...(.......:     0.83189:     0.86464:     0.68131:           3:           5:           9:      0.0222
    12:   18:C...1.......:     0.57548:     0.44789:     0.55198:           3:           0:           0:      1.0000
    13:   58:c...4.......:     0.54827:     0.30416:     0.53036:           3:           1:           2:      0.0076
    14:   22:F...(.......:     0.31010:     0.42909:     0.15279:           2:           1:           0:      1.0000
    15:   23:F...........:     0.02685:     0.21931:     0.17323:           2:           1:           0:      1.0000
    16:   28:Cl..(.......:     0.33606:     0.40483:     0.23552:           2:           3:           0:      1.0000
    17:   29:Cl..........:     0.49394:     0.27519:     0.22447:           2:           3:           1:      0.0133
    18:   42:O...C.......:     1.11960:     0.63922:     0.84795:           2:           0:           1:      0.0133
    19:   70:n...3.......:     0.86119:     0.61363:     0.80293:           2:           0:           1:      0.0133
    20:    4:-...........:     0.03096:     0.22394:     0.12525:           1:           2:           6:      0.0313
    21:   14:=...(.......:     0.21559:     0.13420:     0.30994:           1:           2:           6:      0.0313
    22:   26:Br..........:     0.78951:     1.01283:     0.70458:           1:           0:           2:      0.0151
    23:   32:N...+.......:     0.48197:     0.25862:     0.30643:           1:           2:           6:      0.0313
    24:   34:N...1.......:     1.27077:     1.11010:     1.00376:           1:           4:           3:      0.0222
    25:   35:N...2.......:     1.05182:     0.78458:     1.04889:           1:           0:           0:      1.0000
    26:   43:S...(.......:     1.01355:     0.17860:     0.83813:           1:           0:           0:      1.0000
    27:   44:S...........:     0.62046:     0.41617:     0.31541:           1:           0:           0:      1.0000
     1:   33:N...........:    -0.76537:    -0.58416:    -0.54559:          24:          24:          23:      0.0000
     2:   31:N...(.......:    -0.24355:    -0.00823:    -0.11184:          11:          11:           7:      0.0086
     3:   16:C...(.......:    -0.46623:    -0.13284:    -0.21258:           5:           5:           6:      0.0048
     4:   39:O...........:    -0.26454:    -0.33353:    -0.68635:           5:           4:           8:      0.0107
     5:    9:2...1.......:    -0.17944:    -0.15359:    -0.35486:           4:           6:           1:      0.0246
     6:   67:n...........:    -0.11649:    -0.12467:    -0.26962:           4:           1:           1:      0.0246
     7:   12:4...........:    -0.52359:    -0.03921:    -0.37351:           3:           1:           2:      0.0076
     8:   59:c...C.......:    -0.48936:    -0.40686:    -0.47247:           3:           6:           6:      0.0151
     9:   11:3...2.......:    -0.38155:    -0.20785:    -0.46942:           2:           1:           3:      0.0094
    10:   36:N...3.......:    -0.78353:    -0.98398:    -0.85513:           2:           1:           0:      1.0000
    11:   60:c...F.......:    -0.78123:    -0.86901:    -0.99551:           2:           0:           0:      1.0000
    12:   69:n...2.......:    -0.16177:    -0.33598:    -0.46649:           2:           1:           1:      0.0133
    13:    7:2...(.......:    -0.08718:    -0.11428:    -0.07090:           1:           2:           4:      0.0264
    14:   25:Br..(.......:    -0.04160:    -0.24370:    -0.28767:           1:           0:           1:      0.0009
    15:   68:n...1.......:    -0.21468:    -0.59529:    -0.56600:           1:           0:           0:      1.0000
     1:   66:c...c.......:     0.06431:    -0.11172:    -0.00140:          24:          24:          23:      0.0000
     2:   63:c...N.......:    -0.37035:     0.07170:    -0.16701:          18:          17:          19:      0.0021
     3:    2:(...........:     0.28964:    -0.19855:     0.12687:          16:          16:          15:      0.0005
     4:   17:C...........:     0.05034:     0.12051:    -0.03868:           7:           7:           8:      0.0037
     5:   21:C...C.......:     0.11501:    -0.04314:     0.03872:           2:           1:           3:      0.0094
     6:   40:O...1.......:    -0.17646:    -0.02003:     0.33142:           2:           0:           1:      0.0133
     7:    3:+...........:    -0.24012:     0.56103:     0.44105:           1:           2:           6:      0.0313
     8:   15:=...........:     0.25330:    -0.02458:    -0.09520:           1:           2:           6:      0.0313
     9:   38:O...-.......:     0.17020:     0.02235:    -0.01950:           1:           2:           6:      0.0313
    10:   41:O...=.......:    -0.22833:     0.11981:     0.08950:           1:           2:           6:      0.0313
    11:   45:[...(.......:    -0.03237:     0.19210:     0.05025:           1:           2:           6:      0.0313
    12:   46:[...+.......:     0.05832:     0.13340:    -0.40432:           1:           2:           6:      0.0313
    13:   47:[...-.......:     0.11008:    -0.35946:     0.39457:           1:           2:           6:      0.0313
    14:   48:[...........:     0.01662:    -0.00689:     0.02678:           1:           2:           6:      0.0313
    15:   50:[...N.......:    -0.35466:     0.09079:     0.14568:           1:           2:           6:      0.0313
    16:   51:[...O.......:     0.37768:    -0.02131:     0.09671:           1:           2:           6:      0.0313
    17:   52:[...[.......:     0.14677:     0.51676:    -0.03611:           1:           0:           1:      0.0009
    18:   65:c...S.......:     0.09910:     0.84439:    -0.03766:           1:           0:           0:      1.0000
     1:    1:(...(.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
     2:   13:4...3.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
     3:   19:C...2.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     4:   20:C...3.......:         0.0:         0.0:         0.0:           0:           2:           2:      0.0000
     5:   24:F...C.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
     6:   27:Br..1.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     7:   30:Cl..1.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
     8:   49:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     9:   61:c...Br......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    10:   62:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    11:   64:c...O.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000

