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...........:     2.30409:     2.68979:     2.13500:          33:          33:          15:      0.0000
     2:   43:EC0-N...1...:     0.41451:     0.57406:     0.51734:          33:          33:          15:      0.0000
     3:   82:NNC-N...110.:     0.91072:     1.02213:     0.39675:          33:          33:          15:      0.0000
     4:  108:c...1.......:     5.99752:     6.00141:     5.99838:          33:          33:          15:      0.0000
     5:   22:C5......0...:     4.20421:     4.19682:     3.90043:          29:          25:          13:      0.0003
     6:   55:HALO00000000:     2.59712:     2.60027:     2.74867:          28:          30:          12:      0.0012
     7:   31:BOND00000000:     3.97994:     3.35157:     4.05060:          26:          28:          12:      0.0003
     8:  106:c...(.......:     2.03507:     2.19561:     2.14250:          25:          20:          11:      0.0007
     9:    8:2...........:     2.17331:     2.17810:     2.24802:          24:          27:           9:      0.0039
    10:   77:NNC-C...330.:     0.12117:     0.52632:     0.29531:          24:          26:          12:      0.0020
    11:  109:c...2.......:     1.90232:     1.51554:     1.97196:          24:          26:           9:      0.0039
    12:   90:NOSP10000000:     3.66457:     4.32480:     3.89884:          21:          24:          12:      0.0050
    13:   10:3...........:     1.80133:     2.09748:     2.09688:          10:          16:           3:      0.0079
    14:  110:c...3.......:     3.20263:     3.39654:     3.34575:          10:          16:           3:      0.0079
    15:   25:C6...A..1...:     1.34796:     1.70234:     1.75000:           9:           6:           6:      0.0085
    16:    3:+...........:     0.67200:     0.17564:     0.91376:           7:           4:           3:      0.0012
    17:    5:1...(.......:     3.90178:     3.69167:     3.90223:           7:          10:           4:      0.0050
    18:   14:=...(.......:     2.84717:     2.60289:     2.26508:           7:           5:           3:      0.0012
    19:   15:=...........:     1.97797:     2.86244:     2.69834:           7:           5:           3:      0.0012
    20:   45:EC0-N...3...:     0.87400:     1.22355:     1.02790:           7:           4:           3:      0.0012
    21:   66:O...-.......:     1.05822:     1.45403:     0.54559:           7:           4:           3:      0.0012
    22:   69:O...=.......:     2.91220:     2.98465:     3.09661:           7:           5:           3:      0.0012
    23:   72:NNC-C...110.:     0.64625:     0.54550:     1.02515:           7:           5:           2:      0.0088
    24:   84:NNC-N...312.:     1.06519:     0.22655:     0.81638:           7:           4:           3:      0.0012
    25:   98:[...-.......:     0.21397:     0.55801:     0.22619:           7:           4:           3:      0.0012
    26:   99:[...........:     0.28850:     0.60289:     0.24830:           7:           4:           3:      0.0012
    27:    7:2...(.......:     1.78480:     1.69952:     1.69704:           5:           2:           0:      1.0000
    28:    9:2...1.......:     1.09954:     0.29691:     0.72884:           5:           7:           1:      0.0141
    29:   21:C...C.......:     1.18857:     1.15157:     1.27342:           5:           2:           1:      0.0141
    30:   62:N...1.......:     1.30048:     1.09977:     1.20354:           5:           1:           2:      0.0026
    31:  123:n...c.......:     2.87038:     3.40205:     2.56598:           5:           4:           0:      1.0000
    32:   47:EC0-O...2...:     0.01468:     0.63924:     0.70381:           4:           2:           0:      1.0000
    33:   65:O...(.......:     1.87444:     2.02678:     2.17510:           4:           4:           1:      0.0109
    34:   87:NNC-O...220.:     0.48788:     0.62586:     0.84987:           4:           2:           0:      1.0000
    35:   12:4...........:     0.70119:     0.64530:     0.65472:           3:           3:           2:      0.0085
    36:   23:C5...A..1...:     5.46251:     5.70380:     5.72106:           3:           6:           2:      0.0085
    37:   27:C6...A..3...:     6.00283:     6.00435:     6.00054:           3:           6:           1:      0.0061
    38:   42:EC0-Cl..1...:     0.90347:     1.19632:     1.20015:           3:           1:           1:      0.0061
    39:   52:Cl..(.......:     1.20060:     1.19564:     1.25292:           3:           1:           1:      0.0061
    40:   53:Cl..........:     0.90484:     1.20109:     1.20059:           3:           1:           1:      0.0061
    41:   57:HALO01000000:     1.39856:     1.19789:     1.49873:           3:           1:           1:      0.0061
    42:   68:O...1.......:     4.32973:     4.42859:     4.54593:           3:           1:           0:      1.0000
    43:   70:O...C.......:     3.42879:     2.97458:     3.33963:           3:           2:           0:      1.0000
    44:   81:NNC-Cl..110.:     1.19669:     1.19913:     1.20181:           3:           1:           1:      0.0061
    45:  111:c...4.......:     0.85126:     0.79960:     0.57516:           3:           3:           2:      0.0085
    46:  116:c...O.......:     1.84604:     1.90335:     1.72614:           3:           0:           0:      1.0000
    47:  122:n...3.......:     0.47428:     0.62702:     0.22377:           3:           3:           0:      1.0000
    48:   11:3...2.......:     0.99897:     0.95479:     0.67197:           2:           5:           1:      0.0020
    49:   20:C...3.......:     1.94961:     2.10277:     2.10274:           2:           2:           1:      0.0020
    50:   30:C6...AH.3...:     6.00150:     6.00080:     5.89610:           2:           3:           0:      1.0000
    51:  121:n...2.......:     2.50000:     2.79931:     2.60230:           2:           3:           0:      1.0000
     1:   61:N...........:    -1.28361:    -1.32447:    -1.42297:          33:          33:          15:      0.0000
     2:   74:NNC-C...220.:    -0.24151:    -0.37296:    -0.13805:          33:          33:          15:      0.0000
     3:   76:NNC-C...321.:    -1.16660:    -1.02265:    -1.25472:          33:          33:          15:      0.0000
     4:  118:c...c.......:    -0.12500:    -0.24540:    -0.07268:          33:          33:          15:      0.0000
     5:  115:c...N.......:    -0.30971:    -0.49819:    -0.09582:          25:          27:          11:      0.0007
     6:   59:N...(.......:    -0.59630:    -0.67072:    -0.60415:          14:          12:           7:      0.0020
     7:   67:O...........:    -0.89154:    -0.71038:    -0.94754:          12:           8:           3:      0.0109
     8:   92:NOSP11000000:    -1.03583:    -0.95272:    -1.06521:          12:           8:           3:      0.0109
     9:   17:C...........:    -0.56195:    -0.86577:    -0.67951:          11:          10:           5:      0.0000
    10:   16:C...(.......:    -1.27927:    -1.41104:    -1.42335:           8:           7:           3:      0.0039
    11:   46:EC0-O...1...:    -0.62400:    -0.84783:    -1.04729:           8:           6:           3:      0.0039
    12:   96:[...(.......:    -0.68443:    -0.54949:    -0.52970:           7:           4:           3:      0.0012
    13:  112:c...C.......:    -0.72955:    -0.65752:    -0.42680:           7:           7:           3:      0.0012
    14:   44:EC0-N...2...:    -1.19635:    -1.15074:    -1.20310:           5:           7:           0:      1.0000
    15:   83:NNC-N...220.:    -0.89802:    -1.19569:    -0.89887:           5:           7:           0:      1.0000
    16:   73:NNC-C...211.:    -1.10290:    -1.19822:    -1.50478:           3:           1:           0:      1.0000
    17:   29:C6...AH.2...:    -1.49512:    -1.49640:    -1.50124:           2:           1:           0:      1.0000
    18:   71:NNC-C...101.:    -0.55304:    -0.60071:    -0.47851:           2:           2:           0:      1.0000
    19:   86:NNC-O...110.:    -1.29958:    -1.19803:    -1.40859:           2:           2:           0:      1.0000
     1:   37:EC0-C...2...:    -0.50293:     0.02534:    -0.44878:          33:          33:          15:      0.0000
     2:   38:EC0-C...3...:    -0.20342:    -0.30403:     0.00045:          33:          33:          15:      0.0000
     3:  107:c...........:     0.05250:     0.05104:    -0.00497:          33:          33:          15:      0.0000
     4:    2:(...........:    -0.12721:    -0.18631:     0.03808:          25:          20:          11:      0.0007
     5:   26:C6...A..2...:    -0.00482:     0.32968:    -0.64825:          15:          16:           7:      0.0006
     6:   36:EC0-C...1...:     0.01307:     0.56554:    -0.67945:           8:           5:           2:      0.0109
     7:    4:-...........:    -0.06576:     0.10035:     0.27839:           7:           4:           3:      0.0012
     8:   32:BOND10000000:     0.40824:     0.04183:    -0.04793:           7:           5:           3:      0.0012
     9:   60:N...+.......:     0.18483:    -0.22768:     0.06436:           7:           4:           3:      0.0012
    10:   85:NNC-O...101.:    -0.02463:     0.20021:    -0.07484:           7:           4:           3:      0.0012
    11:   97:[...+.......:     0.42181:    -0.21428:     1.60120:           7:           4:           3:      0.0012
    12:  103:[...N.......:     0.28346:    -0.31193:     0.97695:           7:           4:           3:      0.0012
    13:  104:[...O.......:     0.68268:     0.72441:    -0.00228:           7:           4:           3:      0.0012
    14:  119:n...........:    -0.52178:    -0.18353:     0.29642:           5:           4:           0:      1.0000
    15:   28:C6...A..4...:    -0.09742:    -0.30155:     0.00246:           2:           1:           1:      0.0020
     1:   13:4...3.......:         0.0:         0.0:         0.0:           1:           1:           0:      0.0000
     2:   18:C...1.......:         0.0:         0.0:         0.0:           1:           1:           1:      0.0000
     3:   24:C5...AH.1...:         0.0:         0.0:         0.0:           1:           2:           0:      0.0000
     4:   34:F...........:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
     5:   40:EC0-F...1...:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
     6:   41:EC0-Br..1...:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
     7:   49:Br..(.......:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
     8:   50:Br..........:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
     9:   51:Br..1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    10:   54:Cl..1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    11:   56:HALO00100000:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    12:   58:HALO10000000:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    13:   79:NNC-F...110.:         0.0:         0.0:         0.0:           1:           2:           1:      0.0000
    14:   80:NNC-Br..110.:         0.0:         0.0:         0.0:           1:           0:           1:      0.0000
    15:  100:[...1.......:         0.0:         0.0:         0.0:           1:           0:           0:      0.0000
    16:  113:c...F.......:         0.0:         0.0:         0.0:           1:           2:           0:      0.0000
    17:  120:n...1.......:         0.0:         0.0:         0.0:           1:           1:           0:      0.0000
    18:    1:(...(.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    19:   19:C...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    20:   33:F...(.......:         0.0:         0.0:         0.0:           0:           2:           1:      0.0000
    21:   35:F...C.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    22:   39:EC0-C...4...:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    23:   48:EC0-S...2...:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    24:   63:N...2.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    25:   64:N...3.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    26:   75:NNC-C...312.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    27:   78:NNC-C...413.:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    28:   88:NNC-S...211.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    29:   89:NNC-S...220.:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    30:   91:NOSP10100000:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    31:   93:S...(.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    32:   94:S...........:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000
    33:   95:S...S.......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    34:  101:[...2.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    35:  102:[...=.......:         0.0:         0.0:         0.0:           0:           0:           1:      0.0000
    36:  105:[...[.......:         0.0:         0.0:         0.0:           0:           1:           1:      0.0000
    37:  114:c...Cl......:         0.0:         0.0:         0.0:           0:           1:           0:      0.0000
    38:  117:c...S.......:         0.0:         0.0:         0.0:           0:           2:           0:      0.0000

