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...........:     2.18660:     2.30898:     1.92539:          33:          33:          15:      0.0000
     2:   82:NNC-N...110.:     0.12346:     0.89629:     0.44096:          33:          33:          15:      0.0000
     3:  107:c...........:     0.04108:     0.00140:     0.09512:          33:          33:          15:      0.0000
     4:  108:c...1.......:     5.78335:     5.99962:     6.00211:          33:          33:          15:      0.0000
     5:   22:C5......0...:     4.20313:     4.02333:     4.19923:          29:          25:          13:      0.0003
     6:   55:HALO00000000:     3.69540:     3.05242:     3.80080:          28:          30:          12:      0.0012
     7:   31:BOND00000000:     1.99661:     1.70088:     1.62731:          26:          28:          12:      0.0003
     8:  106:c...(.......:     2.10860:     2.17468:     2.07638:          25:          20:          11:      0.0007
     9:    8:2...........:     2.50047:     1.96563:     2.29834:          24:          27:           9:      0.0039
    10:   77:NNC-C...330.:     0.20168:     0.29828:     0.39896:          24:          26:          12:      0.0020
    11:  109:c...2.......:     1.72112:     1.62061:     1.72848:          24:          26:           9:      0.0039
    12:   90:NOSP10000000:     3.86630:     3.86650:     3.94552:          21:          24:          12:      0.0050
    13:   26:C6...A..2...:     0.29540:     0.30253:     0.19552:          15:          16:           7:      0.0006
    14:   92:NOSP11000000:     0.19098:     0.24100:     0.07483:          12:           8:           3:      0.0109
    15:   10:3...........:     2.10186:     1.99837:     2.10074:          10:          16:           3:      0.0079
    16:  110:c...3.......:     3.25098:     3.38797:     3.19510:          10:          16:           3:      0.0079
    17:   25:C6...A..1...:     1.65229:     1.80419:     1.97666:           9:           6:           6:      0.0085
    18:    5:1...(.......:     3.90411:     3.90464:     3.89972:           7:          10:           4:      0.0050
    19:   14:=...(.......:     2.01682:     2.00931:     1.85320:           7:           5:           3:      0.0012
    20:   15:=...........:     2.47998:     0.82465:     2.02121:           7:           5:           3:      0.0012
    21:   32:BOND10000000:     1.77755:     1.94237:     1.83622:           7:           5:           3:      0.0012
    22:   45:EC0-N...3...:     0.37350:     0.39770:     0.33476:           7:           4:           3:      0.0012
    23:   60:N...+.......:     0.56709:     0.68350:     0.07249:           7:           4:           3:      0.0012
    24:   69:O...=.......:     1.70066:     1.09923:     1.81437:           7:           5:           3:      0.0012
    25:   72:NNC-C...110.:     0.94190:     0.42107:     0.79864:           7:           5:           2:      0.0088
    26:   97:[...+.......:     0.32917:     0.58372:     0.47982:           7:           4:           3:      0.0012
    27:   99:[...........:     0.42159:     0.48310:     0.04795:           7:           4:           3:      0.0012
    28:  103:[...N.......:     0.30270:     0.53990:     0.66151:           7:           4:           3:      0.0012
    29:  104:[...O.......:     0.11362:     1.01303:     0.79079:           7:           4:           3:      0.0012
    30:    7:2...(.......:     2.39893:     2.22771:     2.57138:           5:           2:           0:      1.0000
    31:    9:2...1.......:     0.74865:     0.64941:     0.59847:           5:           7:           1:      0.0141
    32:   21:C...C.......:     1.04047:     1.01403:     1.25272:           5:           2:           1:      0.0141
    33:   62:N...1.......:     1.69942:     1.75218:     1.58655:           5:           1:           2:      0.0026
    34:  123:n...c.......:     2.72007:     2.90270:     3.50338:           5:           4:           0:      1.0000
    35:   65:O...(.......:     1.29875:     1.02440:     1.02989:           4:           4:           1:      0.0109
    36:   12:4...........:     0.79653:     0.68815:     0.89794:           3:           3:           2:      0.0085
    37:   23:C5...A..1...:     5.29886:     5.59624:     5.57001:           3:           6:           2:      0.0085
    38:   27:C6...A..3...:     5.99738:     5.99856:     6.00409:           3:           6:           1:      0.0061
    39:   42:EC0-Cl..1...:     1.20221:     1.39728:     1.19724:           3:           1:           1:      0.0061
    40:   52:Cl..(.......:     1.32258:     1.20131:     1.40174:           3:           1:           1:      0.0061
    41:   53:Cl..........:     1.20370:     1.19530:     1.50111:           3:           1:           1:      0.0061
    42:   57:HALO01000000:     1.80185:     1.19529:     1.50466:           3:           1:           1:      0.0061
    43:   68:O...1.......:     5.09961:     5.10145:     5.10036:           3:           1:           0:      1.0000
    44:   70:O...C.......:     3.32784:     3.32446:     2.77111:           3:           2:           0:      1.0000
    45:   81:NNC-Cl..110.:     1.22971:     1.20448:     1.19984:           3:           1:           1:      0.0061
    46:  111:c...4.......:     0.79603:     0.60030:     0.49760:           3:           3:           2:      0.0085
    47:  116:c...O.......:     1.10170:     1.27252:     0.95400:           3:           0:           0:      1.0000
    48:  122:n...3.......:     0.69217:     0.22206:     0.68572:           3:           3:           0:      1.0000
    49:   11:3...2.......:     1.14728:     1.35225:     1.14660:           2:           5:           1:      0.0020
    50:   20:C...3.......:     1.80341:     1.80100:     2.10482:           2:           2:           1:      0.0020
    51:   30:C6...AH.3...:     6.00329:     5.89845:     5.99807:           2:           3:           0:      1.0000
    52:  121:n...2.......:     2.44695:     2.69996:     2.29892:           2:           3:           0:      1.0000
    53:   13:4...3.......:     0.42319:     0.60340:     0.30017:           1:           1:           0:      1.0000
    54:   18:C...1.......:     1.94906:     2.27384:     2.29826:           1:           1:           1:      0.0182
    55:   34:F...........:     0.99610:     0.92828:     0.73676:           1:           2:           1:      0.0182
    56:   40:EC0-F...1...:     0.88476:     0.48998:     1.12318:           1:           2:           1:      0.0182
    57:   41:EC0-Br..1...:     1.10166:     2.18685:     1.94899:           1:           0:           1:      0.0182
    58:   49:Br..(.......:     1.95298:     1.99863:     2.22862:           1:           0:           1:      0.0182
    59:   50:Br..........:     2.30134:     1.71654:     2.30333:           1:           0:           1:      0.0182
    60:   51:Br..1.......:     2.20335:     1.90314:     1.94753:           1:           0:           0:      1.0000
    61:   54:Cl..1.......:     0.29710:     0.12264:     0.29853:           1:           0:           0:      1.0000
    62:   56:HALO00100000:     2.14706:     1.65439:     2.33445:           1:           0:           1:      0.0182
    63:   79:NNC-F...110.:     0.27765:     0.20236:     0.41717:           1:           2:           1:      0.0182
    64:   80:NNC-Br..110.:     2.12360:     1.99507:     1.93322:           1:           0:           1:      0.0182
     1:   37:EC0-C...2...:    -0.42744:    -0.09119:    -0.34688:          33:          33:          15:      0.0000
     2:   38:EC0-C...3...:    -0.30064:    -0.00000:    -0.25341:          33:          33:          15:      0.0000
     3:   61:N...........:    -1.01728:    -1.14660:    -1.15263:          33:          33:          15:      0.0000
     4:   74:NNC-C...220.:    -0.05067:    -0.18906:    -0.06214:          33:          33:          15:      0.0000
     5:   76:NNC-C...321.:    -1.17604:    -1.32990:    -1.32566:          33:          33:          15:      0.0000
     6:  118:c...c.......:    -0.20456:    -0.15473:    -0.17215:          33:          33:          15:      0.0000
     7:    2:(...........:    -0.32439:    -0.17692:    -0.22596:          25:          20:          11:      0.0007
     8:  115:c...N.......:    -0.59594:    -0.24732:    -0.49869:          25:          27:          11:      0.0007
     9:   59:N...(.......:    -0.36158:    -0.27094:    -0.27492:          14:          12:           7:      0.0020
    10:   67:O...........:    -1.15030:    -0.92975:    -0.56039:          12:           8:           3:      0.0109
    11:   17:C...........:    -0.94563:    -0.89822:    -0.97974:          11:          10:           5:      0.0000
    12:   16:C...(.......:    -1.17474:    -1.25217:    -1.27449:           8:           7:           3:      0.0039
    13:   36:EC0-C...1...:    -0.44933:    -0.34871:    -0.32590:           8:           5:           2:      0.0109
    14:   46:EC0-O...1...:    -0.75251:    -0.77504:    -0.72687:           8:           6:           3:      0.0039
    15:   96:[...(.......:    -0.93868:    -0.77716:    -1.11087:           7:           4:           3:      0.0012
    16:  112:c...C.......:    -0.60194:    -0.60045:    -0.84697:           7:           7:           3:      0.0012
    17:   44:EC0-N...2...:    -0.89934:    -0.89528:    -1.07558:           5:           7:           0:      1.0000
    18:   83:NNC-N...220.:    -1.12748:    -1.02208:    -0.97785:           5:           7:           0:      1.0000
    19:   73:NNC-C...211.:    -1.49974:    -1.41737:    -1.29825:           3:           1:           0:      1.0000
    20:   28:C6...A..4...:    -0.30266:    -0.29890:    -0.29956:           2:           1:           1:      0.0020
    21:   29:C6...AH.2...:    -1.50469:    -1.50354:    -1.49677:           2:           1:           0:      1.0000
    22:   71:NNC-C...101.:    -0.09740:    -0.14781:    -0.40487:           2:           2:           0:      1.0000
    23:   86:NNC-O...110.:    -1.14669:    -1.50372:    -1.30158:           2:           2:           0:      1.0000
    24:   24:C5...AH.1...:    -1.50457:    -1.50101:    -1.50139:           1:           2:           0:      1.0000
    25:   58:HALO10000000:    -1.27971:    -1.50326:    -1.41300:           1:           2:           1:      0.0182
    26:  100:[...1.......:    -1.49706:    -1.49833:    -1.35020:           1:           0:           0:      1.0000
    27:  113:c...F.......:    -1.44565:    -1.24500:    -1.30336:           1:           2:           0:      1.0000
    28:  120:n...1.......:    -1.20490:    -1.20070:    -1.20431:           1:           1:           0:      1.0000
     1:   43:EC0-N...1...:     0.40415:    -0.05108:     0.65484:          33:          33:          15:      0.0000
     2:    3:+...........:     1.21118:    -0.15059:     0.34730:           7:           4:           3:      0.0012
     3:    4:-...........:     0.81555:    -0.25952:    -0.02075:           7:           4:           3:      0.0012
     4:   66:O...-.......:    -0.29552:     0.75188:     0.20465:           7:           4:           3:      0.0012
     5:   84:NNC-N...312.:    -0.12200:    -0.42443:     0.15371:           7:           4:           3:      0.0012
     6:   85:NNC-O...101.:    -0.09825:    -0.08614:     0.59618:           7:           4:           3:      0.0012
     7:   98:[...-.......:    -0.03493:     0.63362:     0.34917:           7:           4:           3:      0.0012
     8:  119:n...........:     0.03847:     0.34873:    -0.14512:           5:           4:           0:      1.0000
     9:   47:EC0-O...2...:    -0.00353:     0.12852:     0.35341:           4:           2:           0:      1.0000
    10:   87:NNC-O...220.:     0.45123:    -0.04556:     0.62042:           4:           2:           0:      1.0000
     1:    1:(...(.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     2:   19:C...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
     3:   33:F...(.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000
     4:   35:F...C.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     5:   39:EC0-C...4...:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
     6:   48:EC0-S...2...:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
     7:   63:N...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
     8:   64:N...3.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
     9:   75:NNC-C...312.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    10:   78:NNC-C...413.:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    11:   88:NNC-S...211.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    12:   89:NNC-S...220.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    13:   91:NOSP10100000:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    14:   93:S...(.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    15:   94:S...........:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    16:   95:S...S.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    17:  101:[...2.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    18:  102:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    19:  105:[...[.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    20:  114:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    21:  117:c...S.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000

