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:   10:L...........:      0.2110:      0.1969:      0.2026:        2079:        2070:        2040:      0.0000
     2:   13:P...........:      0.1185:      0.0157:      0.0611:        1797:        1798:        1833:      0.0000
     3:    9:K...........:      0.6794:      0.4876:      0.4753:        1765:        1765:        1767:      0.0000
     4:    2:C...........:      2.2375:      1.9097:      1.8091:        1295:        1318:        1276:      0.0000
     5:   24:[xyx0]......:      1.7268:      1.6922:      1.0029:         972:         973:         971:      0.0000
     6:    7:H...........:      0.3933:      0.3299:      0.3143:         892:         900:         911:      0.0000
     7:   25:[xyx1]......:      0.9286:      0.9721:      0.2419:         876:         888:         896:      0.0000
     8:   19:W...........:      0.9093:      0.8339:      0.8135:         713:         699:         696:      0.0000
     9:   41:[xyzyx1]....:      1.2205:      0.3177:      1.0688:         247:         253:         245:      0.0000
    10:   42:[xyzyx2]....:      1.4872:      1.5025:      2.0981:          22:          19:          10:      0.0002
     1:   40:[xyzyx0]....:     -0.3522:     -1.0202:     -0.0778:        2490:        2518:        2496:      0.0000
     2:   34:[xyyx0].....:     -0.6079:     -0.9345:     -0.1824:        2460:        2492:        2438:      0.0000
     3:    6:G...........:     -0.1399:     -0.1994:     -0.1302:        2181:        2225:        2203:      0.0000
     4:   16:S...........:     -0.5317:     -0.5101:     -0.4591:        1981:        1986:        1946:      0.0000
     5:    1:A...........:     -0.1980:     -0.1437:     -0.1089:        1964:        1956:        1994:      0.0000
     6:   18:V...........:     -0.6925:     -0.6168:     -0.5277:        1819:        1862:        1809:      0.0000
     7:    8:I...........:     -0.0128:     -0.1099:     -0.1043:        1738:        1786:        1687:      0.0000
     8:   15:R...........:     -0.1576:     -0.1116:     -0.1365:        1616:        1605:        1627:      0.0000
     9:   17:T...........:     -0.7195:     -0.6273:     -0.6181:        1604:        1614:        1593:      0.0000
    10:    3:D...........:     -0.3956:     -0.3482:     -0.2629:        1509:        1589:        1504:      0.0000
    11:    4:E...........:     -0.3625:     -0.3160:     -0.3486:        1489:        1517:        1452:      0.0000
    12:    5:F...........:     -0.1837:     -0.0590:     -0.1286:        1488:        1554:        1511:      0.0000
    13:   20:Y...........:     -0.8386:     -0.5549:     -0.6286:        1196:        1189:        1193:      0.0000
    14:   14:Q...........:     -0.6604:     -0.4771:     -0.4820:        1124:        1206:        1168:      0.0000
    15:   11:M...........:     -0.9187:     -0.7998:     -0.6922:         942:        1015:         942:      0.0000
    16:   28:[xyx4]......:     -0.4432:     -0.2387:     -0.7749:          82:          85:          98:      0.0000
    17:   29:[xyx5]......:     -2.5210:     -2.4742:     -2.8092:          39:          36:          30:      0.0001
    18:   36:[xyyx2].....:     -0.8612:     -1.1458:     -0.3562:          21:          20:          22:      0.0000
    19:   30:[xyx6]......:     -1.7435:     -2.5646:     -3.5347:          10:           9:           9:      0.0000
     1:   12:N...........:     -0.0120:      0.1039:      0.0775:        1528:        1525:        1489:      0.0000
     2:   26:[xyx2]......:     -0.0009:      0.1395:     -0.6726:         537:         556:         504:      0.0000
     3:   35:[xyyx1].....:     -0.4910:     -0.4519:      0.0382:         280:         276:         291:      0.0000
     4:   27:[xyx3]......:      0.2931:      0.2910:     -0.2967:         242:         243:         242:      0.0000
     5:   31:[xyx7]......:         0.0:         0.0:         0.0:           3:           0:           3:      1.0000
     1:   23:[xyx13].....:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     2:   33:[xyx9]......:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     3:   38:[xyyx5].....:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     4:   39:[xyyx9].....:         0.0:         0.0:         0.0:           1:           1:           0:      1.0000
     5:   43:[xyzyx3]....:         0.0:         0.0:         0.0:           1:           2:           2:      1.0000
     6:   44:[xyzyx4]....:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     7:   45:[xyzyx5]....:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     8:   48:[xyzyx8]....:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
     9:   49:l...........:         0.0:         0.0:         0.0:           1:           1:           0:      1.0000
    10:   21:[xyx10].....:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    11:   22:[xyx12].....:         0.0:         0.0:         0.0:           0:           1:           1:      1.0000
    12:   32:[xyx8]......:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    13:   37:[xyyx3].....:         0.0:         0.0:         0.0:           0:           4:           3:      1.0000
    14:   46:[xyzyx6]....:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    15:   47:[xyzyx7]....:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000

