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.

N1, N2, and N3 are numbers of SMILES which contain SA 
in training, invisible training, and calibration sets, respectively

  No. :  ID : SAk        : CWs Probe 1:        N1  :        N2  :        N3  : Defect[SAk]:
     1:   72:NNC-C...220.:     0.29868:          93:          73:          28:      0.0019
     2:    3:1...........:     0.14537:          90:          60:          29:      0.0037
     3:   66:O...........:     1.32241:          87:          73:          25:      0.0013
     4:   76:NNC-C...330.:     0.28390:          80:          48:          26:      0.0046
     5:    9:=...........:     0.52327:          76:          71:          19:      0.0018
     6:   40:EC1-O...3...:     1.11707:          71:          57:          19:      0.0017
     7:   96:NNC-O...110.:     0.97295:          67:          53:          21:      0.0019
     8:   65:N...........:     0.04712:          63:          48:          14:      0.0029
     9:    4:2...........:     0.77571:          61:          41:          14:      0.0033
    10:   74:NNC-C...312.:     0.40522:          59:          38:          13:      0.0037
    11:   23:EC1-C...8...:     0.27719:          52:          32:           9:      0.0051
    12:   71:NNC-C...211.:     1.01343:          52:          46:          13:      0.0019
    13:   18:EC1-C...3...:     0.94625:          48:          48:          19:      0.0024
    14:   98:NNC-O...220.:     0.04312:          44:          32:          17:      0.0049
    15:   89:NNC-N...220.:     2.34028:          40:          25:          10:      0.0039
    16:   41:EC1-O...4...:     1.63681:          24:          23:           8:      0.0008
    17:  128:[chaos6]....:     0.95823:          22:          16:           7:      0.0028
    18:   68:NNC-C...101.:     0.28574:          19:          25:          10:      0.0051
    19:   93:NNC-N...330.:     0.97942:          16:          14:           4:      0.0019
    20:  126:[chaos4]....:     1.51394:          16:          18:           3:      0.0049
    21:   78:NNC-C...413.:     0.23566:          13:           5:           1:      0.0106
    22:   80:NNC-C...431.:     1.04479:          13:           7:           4:      0.0050
    23:   25:EC1-F...3...:     0.73452:          10:           4:           0:      1.0000
    24:   37:EC1-N...8...:     0.03070:          10:           7:           2:      0.0038
    25:   32:EC1-N...3...:     0.25600:           9:           6:           1:      0.0074
    26:  118:[O-]........:     0.99615:           9:           8:           1:      0.0066
    27:  127:[chaos5]....:     2.87655:           9:          16:           4:      0.0053
    28:   44:EC1-O...7...:     1.91134:           8:           6:           2:      0.0023
    29:  123:[chaos1]....:     0.05387:           8:           5:           1:      0.0070
    30:  124:[chaos2]....:     1.57915:           8:           9:           2:      0.0031
    31:   97:NNC-O...211.:     1.06929:           7:           9:           1:      0.0073
    32:  109:NNC-S...413.:     2.51437:           6:           4:           0:      1.0000
    33:   52:EC1-S...5...:     1.74449:           5:           3:           0:      1.0000
    34:  130:[chaos8]....:     2.85474:           4:           2:           1:      0.0057
    35:  131:[chaos9]....:     1.13324:           4:           4:           1:      0.0020
    36:   13:EC1-C...11..:     1.94654:           3:           1:           0:      1.0000
    37:   48:EC1-P...7...:     0.80733:           3:           3:           0:      1.0000
    38:   54:EC1-S...7...:     2.22725:           3:           4:           0:      1.0000
    39:   99:NNC-P...404.:     0.14765:           3:           5:           0:      1.0000
    40:  132:[nH]........:     2.65978:           2:           0:           0:      1.0000
    41:   45:EC1-O...8...:     2.57362:           1:           0:           0:      1.0000
    42:   53:EC1-S...6...:     2.56920:           1:           6:           0:      1.0000
    43:   58:EC1-o...5...:     0.64177:           1:           0:           0:      1.0000
    44:   87:NNC-N...202.:     3.01421:           1:           1:           0:      1.0000
    45:   94:NNC-N...440.:     6.24125:           1:           1:           0:      1.0000
    46:  103:NNC-S...101.:     2.59805:           1:           2:           0:      1.0000
    47:  114:NNC-s...211.:     1.35927:           1:           1:           0:      1.0000
    48:  122:[chaos14]...:     1.07724:           1:           0:           0:      1.0000
    49:  136:s...........:     2.41653:           1:           3:           0:      1.0000
    50:    8:6...........:     0.33761:           0:           1:           0:      1.0000
    51:   15:EC1-C...13..:     0.02624:           0:           1:           0:      1.0000
    52:   16:EC1-C...14..:     0.24466:           0:           1:           0:      1.0000
    53:   27:EC1-Br..2...:     0.07726:           0:           2:           0:      1.0000
    54:   30:EC1-I...2...:     0.17590:           0:           1:           0:      1.0000
    55:   46:EC1-P...5...:     0.26318:           0:           2:           0:      1.0000
    56:   47:EC1-P...6...:     0.35940:           0:           1:           0:      1.0000
    57:   49:EC1-P...8...:     0.44717:           0:           3:           0:      1.0000
    58:   50:EC1-S...3...:     0.21700:           0:           2:           0:      1.0000
    59:   55:EC1-S...8...:     0.29976:           0:           2:           0:      1.0000
    60:   56:EC1-Si..8...:     0.19288:           0:           1:           0:      1.0000
    61:   57:EC1-Si..9...:     0.08318:           0:           1:           0:      1.0000
    62:   59:EC1-o...6...:     0.13837:           0:           1:           0:      1.0000
    63:   61:EC1-s...6...:     0.44498:           0:           1:           0:      1.0000
    64:   63:I...........:     0.07919:           0:           1:           0:      1.0000
    65:   79:NNC-C...422.:     0.45396:           0:           4:           1:      0.0170
    66:   84:NNC-I...110.:     0.26128:           0:           1:           0:      1.0000
    67:   85:NNC-N...101.:     0.01650:           0:           2:           0:      1.0000
    68:   90:NNC-N...303.:     0.06113:           0:           3:           0:      1.0000
    69:  100:NNC-P...413.:     0.21765:           0:           2:           0:      1.0000
    70:  101:NNC-P...422.:     0.06901:           0:           1:           0:      1.0000
    71:  102:NNC-P...440.:     0.48659:           0:           1:           0:      1.0000
    72:  104:NNC-S...110.:     0.39609:           0:           2:           0:      1.0000
    73:  105:NNC-S...211.:     0.35354:           0:           4:           0:      1.0000
    74:  107:NNC-S...303.:     0.48766:           0:           1:           0:      1.0000
    75:  108:NNC-S...321.:     0.45251:           0:           1:           0:      1.0000
    76:  111:NNC-Si..422.:     0.48716:           0:           1:           0:      1.0000
    77:  112:NNC-Si..440.:     0.23724:           0:           1:           0:      1.0000
    78:  115:NNC-s...220.:     0.08809:           0:           2:           0:      1.0000
    79:  119:[Si]........:     0.05795:           0:           2:           0:      1.0000
    80:  121:[chaos11]...:     0.11262:           0:           1:           0:      1.0000
     1:    2:(...........:    -0.14514:          94:          91:          28:      0.0003
     2:   10:C...........:    -0.71692:          92:          89:          29:      0.0002
     3:   20:EC1-C...5...:    -0.49248:          91:          68:          28:      0.0023
     4:   19:EC1-C...4...:    -0.19033:          88:          71:          24:      0.0017
     5:  133:c...........:    -0.46689:          88:          36:          28:      0.0072
     6:   21:EC1-C...6...:    -0.07165:          83:          55:          24:      0.0033
     7:   75:NNC-C...321.:    -0.10420:          79:          48:          24:      0.0040
     8:   69:NNC-C...110.:    -0.49804:          75:          63:          23:      0.0013
     9:   22:EC1-C...7...:    -0.13028:          68:          41:          19:      0.0041
    10:   17:EC1-C...2...:    -0.44035:          63:          60:          20:      0.0004
    11:   64:Cl..........:    -0.21805:          38:          32:          10:      0.0015
    12:   35:EC1-N...6...:    -0.08256:          34:          26:          10:      0.0021
    13:   24:EC1-C...9...:    -1.14451:          32:          28:           7:      0.0029
    14:    5:3...........:    -0.13441:          30:          14:           5:      0.0065
    15:   34:EC1-N...5...:    -0.54196:          26:          23:           9:      0.0019
    16:  134:n...........:    -0.77497:          24:          16:           8:      0.0040
    17:   43:EC1-O...6...:    -0.76570:          23:          14:           7:      0.0040
    18:   11:F...........:    -0.58394:          21:           9:           1:      0.0118
    19:   82:NNC-F...110.:    -0.22903:          21:           9:           1:      0.0118
    20:   86:NNC-N...110.:    -0.10941:          21:          10:           3:      0.0069
    21:   42:EC1-O...5...:    -0.38973:          20:          19:           4:      0.0034
    22:   88:NNC-N...211.:    -0.31637:          19:          17:           5:      0.0014
    23:   73:NNC-C...303.:    -1.71247:          18:          26:           6:      0.0036
    24:   95:NNC-O...101.:    -0.02219:          16:          20:           1:      0.0097
    25:  129:[chaos7]....:    -0.56124:          15:           7:           2:      0.0073
    26:    1:#...........:    -0.96139:          14:          10:           2:      0.0060
    27:   26:EC1-F...4...:    -0.21490:          14:           5:           1:      0.0111
    28:   36:EC1-N...7...:    -0.24833:          14:          11:           3:      0.0032
    29:   81:NNC-C...440.:    -0.83918:          14:          17:           1:      0.0092
    30:   31:EC1-N...2...:    -0.66509:          12:           6:           2:      0.0060
    31:   92:NNC-N...321.:    -1.92751:          12:          14:           5:      0.0028
    32:   70:NNC-C...202.:    -0.40348:          11:           9:           5:      0.0057
    33:  116:S...........:    -1.58775:          11:          19:           1:      0.0109
    34:    6:4...........:    -0.25552:          10:           4:           1:      0.0093
    35:   38:EC1-N...9...:    -1.06152:           9:           5:           1:      0.0079
    36:  117:[N+]........:    -0.78259:           9:           9:           1:      0.0066
    37:  125:[chaos3]....:    -0.75526:           9:          14:           9:      0.0130
    38:   12:EC1-C...10..:    -0.75905:           8:          11:           0:      1.0000
    39:   33:EC1-N...4...:    -1.08834:           8:           9:           4:      0.0048
    40:   91:NNC-N...312.:    -0.38453:           8:           5:           1:      0.0070
    41:   28:EC1-Br..3...:    -0.91921:           5:           3:           1:      0.0044
    42:   62:Br..........:    -0.57109:           5:           5:           1:      0.0036
    43:   83:NNC-Br..110.:    -1.39679:           5:           5:           1:      0.0036
    44:  106:NNC-S...220.:    -2.29947:           4:           7:           1:      0.0069
    45:   67:P...........:    -0.98668:           3:           9:           0:      1.0000
    46:   39:EC1-O...2...:    -1.11318:           2:           4:           1:      0.0063
    47:   51:EC1-S...4...:    -5.19419:           2:           5:           1:      0.0081
    48:   77:NNC-C...404.:    -4.47689:           2:           1:           0:      1.0000
    49:    7:5...........:    -0.69050:           1:           3:           0:      1.0000
    50:   14:EC1-C...12..:    -1.43170:           1:           3:           0:      1.0000
    51:   29:EC1-Br..4...:    -0.66623:           1:           0:           0:      1.0000
    52:   60:EC1-s...5...:    -2.23076:           1:           2:           0:      1.0000
    53:  110:NNC-S...422.:    -6.96801:           1:           1:           0:      1.0000
    54:  113:NNC-o...220.:    -1.14841:           1:           1:           0:      1.0000
    55:  120:[chaos10]...:    -7.46339:           1:           2:           0:      1.0000
    56:  135:o...........:    -3.12850:           1:           1:           0:      1.0000
     1:    8:6...........:   0.3376145:           0:           1:           0:      1.0000
     2:   15:EC1-C...13..:   0.0262397:           0:           1:           0:      1.0000
     3:   16:EC1-C...14..:   0.2446577:           0:           1:           0:      1.0000
     4:   27:EC1-Br..2...:   0.0772595:           0:           2:           0:      1.0000
     5:   30:EC1-I...2...:   0.1758984:           0:           1:           0:      1.0000
     6:   46:EC1-P...5...:   0.2631787:           0:           2:           0:      1.0000
     7:   47:EC1-P...6...:   0.3594029:           0:           1:           0:      1.0000
     8:   49:EC1-P...8...:   0.4471700:           0:           3:           0:      1.0000
     9:   50:EC1-S...3...:   0.2170004:           0:           2:           0:      1.0000
    10:   55:EC1-S...8...:   0.2997576:           0:           2:           0:      1.0000
    11:   56:EC1-Si..8...:   0.1928796:           0:           1:           0:      1.0000
    12:   57:EC1-Si..9...:   0.0831791:           0:           1:           0:      1.0000
    13:   59:EC1-o...6...:   0.1383685:           0:           1:           0:      1.0000
    14:   61:EC1-s...6...:   0.4449797:           0:           1:           0:      1.0000
    15:   63:I...........:   0.0791894:           0:           1:           0:      1.0000
    16:   79:NNC-C...422.:   0.4539626:           0:           4:           1:      0.0170
    17:   84:NNC-I...110.:   0.2612828:           0:           1:           0:      1.0000
    18:   85:NNC-N...101.:   0.0165047:           0:           2:           0:      1.0000
    19:   90:NNC-N...303.:   0.0611274:           0:           3:           0:      1.0000
    20:  100:NNC-P...413.:   0.2176450:           0:           2:           0:      1.0000
    21:  101:NNC-P...422.:   0.0690128:           0:           1:           0:      1.0000
    22:  102:NNC-P...440.:   0.4865929:           0:           1:           0:      1.0000
    23:  104:NNC-S...110.:   0.3960861:           0:           2:           0:      1.0000
    24:  105:NNC-S...211.:   0.3535433:           0:           4:           0:      1.0000
    25:  107:NNC-S...303.:   0.4876610:           0:           1:           0:      1.0000
    26:  108:NNC-S...321.:   0.4525122:           0:           1:           0:      1.0000
    27:  111:NNC-Si..422.:   0.4871552:           0:           1:           0:      1.0000
    28:  112:NNC-Si..440.:   0.2372380:           0:           1:           0:      1.0000
    29:  115:NNC-s...220.:   0.0880941:           0:           2:           0:      1.0000
    30:  119:[Si]........:   0.0579483:           0:           2:           0:      1.0000
    31:  121:[chaos11]...:   0.1126225:           0:           1:           0:      1.0000

