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



Hydrogen suppressed graph (HSG) is used in the model
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 subtraining, calibration, and test sets, respectively

  No. :  ID : SAk        : CWs Probe 1: CWs Probe 2: CWs Probe 3:        NSs :        NSc :        NSv : Defect[SAk]:
     1:    6:1...........:     2.85906:     1.82507:     2.35791:          33:          33:          15:      0.0000
     2:   43:EC0-N...1...:     1.04928:     1.35036:     1.50820:          33:          33:          15:      0.0000
     3:   82:NNC-N...110.:     1.29763:     1.00484:     0.94179:          33:          33:          15:      0.0000
     4:  108:c...1.......:     5.99793:     6.00222:     6.00148:          33:          33:          15:      0.0000
     5:   22:C5......0...:     4.20032:     3.90327:     3.90328:          29:          25:          13:      0.0003
     6:   55:HALO00000000:     2.72665:     2.69734:     2.60094:          28:          30:          12:      0.0012
     7:   31:BOND00000000:     3.74776:     3.95211:     4.17704:          26:          28:          12:      0.0003
     8:  106:c...(.......:     2.05992:     2.19827:     2.27972:          25:          20:          11:      0.0007
     9:    8:2...........:     1.89618:     2.05448:     1.65829:          24:          27:           9:      0.0039
    10:   77:NNC-C...330.:     0.34848:     0.29864:     0.61628:          24:          26:          12:      0.0020
    11:  109:c...2.......:     1.87942:     1.86615:     2.13376:          24:          26:           9:      0.0039
    12:   90:NOSP10000000:     4.17532:     4.35189:     4.28548:          21:          24:          12:      0.0050
    13:   10:3...........:     2.40023:     2.59809:     2.40247:          10:          16:           3:      0.0079
    14:  110:c...3.......:     3.29549:     3.42619:     3.65017:          10:          16:           3:      0.0079
    15:   25:C6...A..1...:     2.87921:     2.53382:     2.34611:           9:           6:           6:      0.0085
    16:    4:-...........:     0.63993:     0.40193:     0.04178:           7:           4:           3:      0.0012
    17:    5:1...(.......:     3.65187:     3.60152:     3.59638:           7:          10:           4:      0.0050
    18:   14:=...(.......:     2.83758:     3.09957:     2.52396:           7:           5:           3:      0.0012
    19:   15:=...........:     2.67044:     2.27315:     3.06408:           7:           5:           3:      0.0012
    20:   45:EC0-N...3...:     0.68000:     0.19171:     0.87999:           7:           4:           3:      0.0012
    21:   69:O...=.......:     1.99560:     3.29774:     2.20299:           7:           5:           3:      0.0012
    22:   72:NNC-C...110.:     0.70038:     1.07266:     0.89734:           7:           5:           2:      0.0088
    23:   84:NNC-N...312.:     0.77840:     0.24997:     0.26391:           7:           4:           3:      0.0012
    24:   85:NNC-O...101.:     0.48542:     1.64529:     0.39907:           7:           4:           3:      0.0012
    25:   97:[...+.......:     0.72798:     0.01668:     0.73703:           7:           4:           3:      0.0012
    26:   98:[...-.......:     0.18838:     0.44636:     1.24034:           7:           4:           3:      0.0012
    27:   99:[...........:     0.52958:     0.66533:     0.53303:           7:           4:           3:      0.0012
    28:  103:[...N.......:     0.91293:     0.34128:     1.51613:           7:           4:           3:      0.0012
    29:  104:[...O.......:     1.32856:     0.86685:     0.50191:           7:           4:           3:      0.0012
    30:    7:2...(.......:     2.15489:     1.90443:     2.19900:           5:           2:           0:      1.0000
    31:   21:C...C.......:     1.38820:     0.62601:     1.33704:           5:           2:           1:      0.0141
    32:   62:N...1.......:     0.84648:     0.99662:     0.77734:           5:           1:           2:      0.0026
    33:  119:n...........:     1.47574:     1.17724:     1.35954:           5:           4:           0:      1.0000
    34:  123:n...c.......:     4.07325:     4.15013:     4.13373:           5:           4:           0:      1.0000
    35:   47:EC0-O...2...:     1.24586:     1.02504:     1.15429:           4:           2:           0:      1.0000
    36:   65:O...(.......:     0.93338:     0.99966:     1.04535:           4:           4:           1:      0.0109
    37:   87:NNC-O...220.:     0.91071:     0.45957:     0.80255:           4:           2:           0:      1.0000
    38:   12:4...........:     0.65187:     0.60367:     0.60235:           3:           3:           2:      0.0085
    39:   23:C5...A..1...:     5.99897:     5.99745:     5.99729:           3:           6:           2:      0.0085
    40:   27:C6...A..3...:     5.99984:     5.99975:     5.99736:           3:           6:           1:      0.0061
    41:   42:EC0-Cl..1...:     1.20338:     1.20458:     1.49972:           3:           1:           1:      0.0061
    42:   52:Cl..(.......:     1.20468:     1.49914:     1.20066:           3:           1:           1:      0.0061
    43:   53:Cl..........:     1.19636:     1.20437:     1.40025:           3:           1:           1:      0.0061
    44:   57:HALO01000000:     1.19602:     1.40191:     1.50201:           3:           1:           1:      0.0061
    45:   68:O...1.......:     4.12242:     3.97720:     4.09743:           3:           1:           0:      1.0000
    46:   70:O...C.......:     3.04987:     3.97805:     3.28426:           3:           2:           0:      1.0000
    47:   81:NNC-Cl..110.:     1.19654:     1.19662:     1.20256:           3:           1:           1:      0.0061
    48:  111:c...4.......:     0.59533:     0.74789:     0.64992:           3:           3:           2:      0.0085
    49:  116:c...O.......:     2.37859:     2.25383:     1.95334:           3:           0:           0:      1.0000
    50:  122:n...3.......:     1.07022:     1.30012:     1.24991:           3:           3:           0:      1.0000
     1:   37:EC0-C...2...:    -0.32705:    -0.24893:    -0.13352:          33:          33:          15:      0.0000
     2:   38:EC0-C...3...:    -0.00371:    -0.00470:    -0.09714:          33:          33:          15:      0.0000
     3:   61:N...........:    -1.24750:    -1.40330:    -1.49814:          33:          33:          15:      0.0000
     4:   76:NNC-C...321.:    -1.27221:    -1.27908:    -1.12238:          33:          33:          15:      0.0000
     5:  118:c...c.......:    -0.14991:    -0.17382:    -0.21682:          33:          33:          15:      0.0000
     6:    2:(...........:    -0.12715:    -0.24640:    -0.28542:          25:          20:          11:      0.0007
     7:  115:c...N.......:    -0.30430:    -0.47804:    -0.29860:          25:          27:          11:      0.0007
     8:   26:C6...A..2...:    -0.20139:    -0.57899:    -0.65076:          15:          16:           7:      0.0006
     9:   59:N...(.......:    -0.50416:    -0.57724:    -0.48800:          14:          12:           7:      0.0020
    10:   67:O...........:    -0.76245:    -0.32745:    -0.73402:          12:           8:           3:      0.0109
    11:   92:NOSP11000000:    -1.30104:    -1.31077:    -1.02041:          12:           8:           3:      0.0109
    12:   17:C...........:    -0.80167:    -0.39771:    -0.74658:          11:          10:           5:      0.0000
    13:   16:C...(.......:    -1.45420:    -1.50229:    -1.45025:           8:           7:           3:      0.0039
    14:   36:EC0-C...1...:    -0.12412:    -0.72751:    -0.20800:           8:           5:           2:      0.0109
    15:   46:EC0-O...1...:    -0.80012:    -1.01136:    -0.48460:           8:           6:           3:      0.0039
    16:   32:BOND10000000:    -0.07905:    -0.39508:    -0.10896:           7:           5:           3:      0.0012
    17:   96:[...(.......:    -0.77035:    -0.71302:    -0.74771:           7:           4:           3:      0.0012
    18:   44:EC0-N...2...:    -0.80465:    -0.90086:    -0.90389:           5:           7:           0:      1.0000
    19:   83:NNC-N...220.:    -1.00220:    -0.89720:    -0.89501:           5:           7:           0:      1.0000
    20:   73:NNC-C...211.:    -1.49881:    -1.50225:    -1.49655:           3:           1:           0:      1.0000
     1:   74:NNC-C...220.:    -0.14544:     0.01600:    -0.13699:          33:          33:          15:      0.0000
     2:  107:c...........:     0.05294:    -0.00100:    -0.00277:          33:          33:          15:      0.0000
     3:    3:+...........:    -0.17561:     0.14201:     0.48316:           7:           4:           3:      0.0012
     4:   60:N...+.......:     0.42950:     0.32089:    -0.02198:           7:           4:           3:      0.0012
     5:   66:O...-.......:     0.52899:    -0.11194:     0.71279:           7:           4:           3:      0.0012
     6:  112:c...C.......:     0.10129:     0.12435:    -0.37820:           7:           7:           3:      0.0012
     7:    9:2...1.......:    -0.00490:     0.00479:    -0.29610:           5:           7:           1:      0.0141
     1:   11:3...2.......:         0.0:         0.0:         0.0:           2:           5:           1:      0.0000
     2:   20:C...3.......:         0.0:         0.0:         0.0:           2:           2:           1:      0.0000
     3:   28:C6...A..4...:         0.0:         0.0:         0.0:           2:           1:           1:      0.0000
     4:   29:C6...AH.2...:         0.0:         0.0:         0.0:           2:           1:           0:      0.0000
     5:   30:C6...AH.3...:         0.0:         0.0:         0.0:           2:           3:           0:      0.0000
     6:   71:NNC-C...101.:         0.0:         0.0:         0.0:           2:           2:           0:      0.0000
     7:   86:NNC-O...110.:         0.0:         0.0:         0.0:           2:           2:           0:      0.0000
     8:  121:n...2.......:         0.0:         0.0:         0.0:           2:           3:           0:      0.0000
     9:   13:4...3.......:         0.0:         0.0:         0.0:           1:           1:           0:      0.0000
    10:   18:C...1.......:         0.0:         0.0:         0.0:           1:           1:           1:      0.0000
    11:   24:C5...AH.1...:         0.0:         0.0:         0.0:           1:           2:           0:      0.0000
    12:   34:F...........:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    13:   40:EC0-F...1...:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    14:   41:EC0-Br..1...:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    15:   49:Br..(.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    16:   50:Br..........:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    17:   51:Br..1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    18:   54:Cl..1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    19:   56:HALO00100000:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    20:   58:HALO10000000:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    21:   79:NNC-F...110.:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    22:   80:NNC-Br..110.:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    23:  100:[...1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    24:  113:c...F.......:         0.0:         0.0:         0.0:           1:           2:           0:      0.0000
    25:  120:n...1.......:         0.0:         0.0:         0.0:           1:           1:           0:      0.0000
    26:    1:(...(.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    27:   19:C...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    28:   33:F...(.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000
    29:   35:F...C.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    30:   39:EC0-C...4...:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    31:   48:EC0-S...2...:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    32:   63:N...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    33:   64:N...3.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    34:   75:NNC-C...312.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    35:   78:NNC-C...413.:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    36:   88:NNC-S...211.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    37:   89:NNC-S...220.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    38:   91:NOSP10100000:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    39:   93:S...(.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    40:   94:S...........:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    41:   95:S...S.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    42:  101:[...2.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    43:  102:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    44:  105:[...[.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    45:  114:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    46:  117:c...S.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000

