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.

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: CWs Probe 2: CWs Probe 3:        N1  :        N2  :        N3  : Defect[SAk]:
     1:   14:C...........:      0.2246:      1.0441:      0.4924:        2328:        2336:        2236:      0.0000
     2:   12:=...........:      0.0057:      0.1243:      0.0026:        1896:        1867:        1752:      0.0000
     3:   36:c...........:      0.2207:      1.0358:      0.4769:        1882:        1836:        2119:      0.0000
     4:   22:S...........:      0.2971:      1.1750:      0.5700:         407:         387:         401:      0.0000
     5:   18:Cl..........:      0.4031:      2.1110:      0.9378:         385:         366:         511:      0.0001
     6:   15:F...........:      0.1937:      0.6039:      0.4572:         192:         194:         209:      0.0000
     7:   29:[O-]........:      0.6582:      0.0709:      1.0601:         192:         195:         252:      0.0001
     8:    1:#...........:      0.1096:      0.5678:      0.2868:         111:         134:          98:      0.0001
     9:   16:Br..........:      0.5100:      1.8945:      1.3003:          82:          81:         111:      0.0001
    10:   21:P...........:      0.5775:      2.2213:      1.0357:          76:          64:          67:      0.0000
    11:   39:s...........:      0.2833:      1.3080:      0.6160:          57:          65:          79:      0.0001
    12:   17:I...........:      0.2423:      1.0150:      0.5303:          55:          31:          24:      0.0002
    13:   32:[Si]........:      0.6301:      2.9382:      1.2239:          12:          12:           5:      0.0002
    14:   28:[N-]........:      0.5113:      0.5561:      0.9119:           7:           6:           4:      0.0001
     1:   20:O...........:     -0.3719:     -1.8509:     -0.6237:        2062:        2050:        2020:      0.0000
     2:   19:N...........:     -0.3587:     -1.8225:     -0.7391:        1541:        1545:        1498:      0.0000
     3:    4:2...........:     -0.1023:     -0.4416:     -0.2248:        1157:        1139:        1202:      0.0000
     4:   37:n...........:     -0.2276:     -0.9047:     -0.3377:         494:         493:         516:      0.0000
     5:    5:3...........:     -0.1145:     -0.8075:     -0.3271:         481:         470:         359:      0.0001
     6:    6:4...........:     -0.1307:     -1.1945:     -0.3722:         199:         191:          77:      0.0002
     7:    7:5...........:     -0.0704:     -0.2923:     -0.0930:          87:          70:          22:      0.0003
     8:   35:[nH]........:     -0.2655:     -1.2532:     -0.5648:          77:          82:          94:      0.0000
     9:    8:6...........:     -0.2838:     -1.0537:     -0.8845:          34:          22:          12:      0.0003
    10:    9:7...........:     -0.0633:     -0.7124:     -0.0304:          11:          11:          10:      0.0000
    11:   10:8...........:     -0.0162:     -0.9720:     -0.6270:           5:           6:           6:      0.0000
    12:   34:[n+]........:     -0.8135:     -0.9963:     -1.2712:           5:           2:          14:      0.0004
     1:    2:(...........:     -0.0367:      0.0102:     -0.1026:        2364:        2354:        2417:      0.0000
     2:    3:1...........:      0.0204:     -0.0707:     -0.0402:        2206:        2199:        2330:      0.0000
     3:   26:[N+]........:     -0.3940:      0.9079:     -0.3759:         194:         199:         242:      0.0001
     4:   38:o...........:     -0.0492:      0.0312:      0.0341:          58:          60:          98:      0.0001
     5:   33:[Sn]........:         0.0:         0.0:        -2.6:           5:          14:           1:      0.0005
     6:   11:9...........:         0.0:         0.0:         0.0:           3:           1:           0:      1.0000
     7:   24:[Au]........:         0.0:         0.0:         0.0:           3:           0:           0:      1.0000
     1:   27:[Hg]........:         0.0:         0.0:         0.0:           2:           6:           1:      1.0000
     2:   13:B...........:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     3:   25:[Ge]........:         0.0:         0.0:         0.0:           1:           1:           0:      1.0000
     4:   30:[Pb]........:         0.0:         0.0:         0.0:           1:           3:           0:      1.0000
     5:   23:[As]........:         0.0:         0.0:         0.0:           0:           0:           0:      1.0000
     6:   31:[Se]........:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000

