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.

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:        NSs :        NSc :        NSv : Defect[SAk]:
     1:  468:c...(.......:     0.31060:     0.18648:          97:          95:          92:      0.0002
     2:  189:C...C.......:     2.24715:     0.80775:          94:          92:          92:      0.0000
     3:  117:=...........:     0.06562:     1.06458:          88:          85:          87:      0.0000
     4:  546:c...c...1...:     1.50293:     1.00159:          86:          84:          86:      0.0001
     5:   74:2...........:     0.81044:     1.87534:          82:          81:          88:      0.0004
     6:  324:O...=.......:     1.49919:     1.37792:          81:          79:          80:      0.0000
     7:  474:c...(...C...:     3.06313:     1.81266:          81:          80:          75:      0.0003
     8:  263:N...(.......:     4.37610:     2.56099:          80:          81:          83:      0.0003
     9:   36:(...C...(...:     0.75253:     0.81558:          78:          79:          69:      0.0005
    10:  544:c...c...(...:     0.62696:     0.74691:          76:          82:          69:      0.0004
    11:  152:C...(...=...:     0.87163:     1.12713:          75:          71:          76:      0.0002
    12:  310:O...(.......:     0.56184:     1.55822:          75:          80:          83:      0.0006
    13:  286:N...C.......:     2.87247:     2.81211:          70:          68:          64:      0.0003
    14:  500:c...2.......:     1.31723:     1.56356:          70:          72:          81:      0.0008
    15:  323:O...=...(...:     0.87019:     2.87210:          67:          65:          72:      0.0004
    16:  131:=...O...(...:     4.25498:     3.24758:          66:          72:          74:      0.0007
    17:  153:C...(...C...:     0.62755:     0.49635:          58:          60:          57:      0.0000
    18:  547:c...c...2...:     0.93271:     0.00261:          56:          67:          70:      0.0012
    19:  160:C...1.......:     3.93953:     4.56261:          54:          46:          52:      0.0001
    20:  361:[...(...C...:     1.37053:     0.62642:          54:          53:          48:      0.0005
    21:   89:3...........:     2.68601:     1.81314:          51:          47:          40:      0.0011
    22:  198:C...N...(...:     4.50073:     4.74802:          50:          60:          51:      0.0002
    23:  522:c...C.......:     4.56554:     2.99773:          49:          64:          58:      0.0009
    24:   27:$10111000000:     0.12236:     2.37087:          47:          50:          40:      0.0007
    25:  480:c...(...c...:     0.68917:     1.12217:          46:          59:          45:      0.0000
    26:  330:O...C.......:     0.31168:     0.25211:          45:          46:          54:      0.0010
    27:  421:[...N.......:     3.74957:     4.24882:          45:          54:          43:      0.0001
    28:   88:3...(.......:     1.18862:     2.31384:          42:          37:          30:      0.0015
    29:  415:[...H.......:     0.44021:     0.00338:          42:          29:          29:      0.0017
    30:  290:N...C...C...:     3.25032:     2.12165:          41:          46:          51:      0.0012
    31:  521:c...C...(...:     8.87478:     8.81117:          41:          51:          43:      0.0003
    32:  487:c...1...(...:     0.19204:     1.75431:          40:          42:          35:      0.0006
    33:  413:[...C...C...:     2.31478:     1.56530:          38:          40:          45:      0.0009
    34:  507:c...3.......:     1.18402:     1.43660:          38:          32:          29:      0.0012
    35:  511:c...3...c...:     1.24853:     2.49787:          38:          32:          29:      0.0012
    36:  180:C...=.......:     0.12742:     0.25058:          37:          39:          28:      0.0013
    37:  412:[...C...@@..:     0.93736:     0.30832:          37:          24:          24:      0.0020
    38:  314:O...(...N...:     6.49514:     6.00368:          36:          40:          42:      0.0009
    39:  329:O...C...(...:     2.18844:     2.43805:          33:          40:          41:      0.0012
    40:   41:(...N...(...:     1.31059:     0.93321:          32:          21:          29:      0.0004
    41:   85:2...c...1...:     4.25034:     4.00312:          32:          35:          38:      0.0009
    42:  564:n...........:     3.87118:     4.68381:          32:          23:          31:      0.0001
    43:  239:H...@@......:     0.24725:     0.68423:          30:          17:          19:      0.0021
    44:  302:N...[...C...:     3.24540:     4.12447:          30:          44:          36:      0.0010
    45:  417:[...H...@@..:     0.06081:     0.43930:          30:          17:          19:      0.0021
    46:  478:c...(...O...:     0.12044:     0.99730:          30:          44:          34:      0.0007
    47:  170:C...3.......:     2.93312:     0.05751:          29:          22:          26:      0.0004
    48:  222:C...c...1...:     2.62430:     5.00278:          28:          29:          28:      0.0001
    49:   96:3...c...(...:     1.87426:     2.56253:          25:          17:          19:      0.0012
    50:  423:[...N...@@..:     1.37305:     0.68606:          24:          30:          27:      0.0007
    51:  477:c...(...N...:     1.24816:     2.43667:          24:          21:          28:      0.0009
    52:  118:=...1.......:     2.31639:     1.24976:          23:          21:          13:      0.0026
    53:  169:C...3...(...:     0.00245:     0.62289:          23:          11:          17:      0.0014
    54:  190:C...C...1...:     4.99629:     5.74506:          23:          28:          30:      0.0014
    55:  276:N...2.......:     2.37288:     1.43879:          23:          11:          16:      0.0017
    56:  165:C...2.......:     2.12271:     0.18653:          21:          23:          21:      0.0001
    57:  285:N...C...(...:     3.81721:     1.56147:          21:          24:          15:      0.0015
    58:  506:c...3...(...:     1.93324:     0.62838:          21:          28:          16:      0.0012
    59:  581:n...c...3...:     2.12892:     2.00471:          20:           8:          13:      0.0020
    60:   18:$10011000000:     5.56078:     6.31331:          19:          11:          16:      0.0007
    61:  192:C...C...3...:     2.62018:     4.37413:          19:          12:          16:      0.0007
    62:   43:(...c...(...:     2.62555:     2.25497:          18:          20:          26:      0.0019
    63:  237:H...@.......:     0.93712:     1.74649:          18:          13:          13:      0.0015
    64:  238:H...@...C...:     0.31243:     2.62535:          18:          13:          13:      0.0015
    65:  405:[...@@..C...:     1.55757:     1.62642:          18:          13:          10:      0.0027
    66:  416:[...H...@...:     0.62009:     1.18297:          18:          13:          13:      0.0015
    67:  150:C...(...3...:     2.12664:     2.87846:          17:          23:          13:      0.0012
    68:  162:C...1...=...:     3.37557:     0.31623:          17:          17:          12:      0.0016
    69:  479:c...(...[...:     1.87390:     0.99901:          17:          10:          10:      0.0024
    70:   45:+...[...(...:     0.81447:     1.37727:          15:          12:          13:      0.0006
    71:   81:2...N...(...:     3.49704:     4.43464:          14:           5:           8:      0.0026
    72:  407:[...C...(...:     4.68990:     2.75046:          14:          21:          11:      0.0011
    73:   50:/...........:     0.81274:     2.50457:          13:          13:           5:      0.0043
    74:  184:C...=...C...:     0.05908:     0.18400:          13:          12:          11:      0.0007
    75:  502:c...2...N...:     3.00376:     3.99823:          13:           3:           3:      0.0060
    76:  181:C...=...1...:     2.25081:     3.12903:          12:           9:           6:      0.0032
    77:  267:N...+.......:     1.81627:     3.93714:          12:           9:          12:      0.0001
    78:  367:[...+...N...:     0.87782:     0.44092:          12:           9:          12:      0.0001
    79:  560:n...(.......:     2.93564:     4.94199:          12:           4:           6:      0.0032
    80:  561:n...(...c...:     2.75412:     0.80958:          12:           4:           6:      0.0032
    81:  223:C...c...2...:     0.68938:     0.37960:          11:          16:          23:      0.0036
    82:  389:[...3.......:     2.56315:     3.37774:          11:          12:           8:      0.0015
    83:  410:[...C...=...:     1.37301:     2.68893:          11:           2:           5:      0.0036
    84:  135:@...[...(...:     6.05925:     5.49811:          10:          16:           7:      0.0016
    85:  142:@@..[...2...:     1.81327:     4.75266:          10:          12:           7:      0.0016
    86:  163:C...1...C...:     4.00164:     4.81399:          10:          11:          21:      0.0036
    87:  206:C...O...1...:     6.56233:     7.68727:          10:          12:           9:      0.0004
    88:  283:N...@.......:     0.87475:     1.18789:          10:          17:           6:      0.0024
    89:  386:[...2...N...:     2.68481:     2.56112:          10:           8:          13:      0.0014
    90:  403:[...@...N...:     1.75220:     0.75467:          10:          17:           6:      0.0024
    91:  422:[...N...@...:     0.31707:     0.37690:          10:          17:           6:      0.0024
    92:  555:c...n...2...:     2.62006:     3.56656:          10:           9:          15:      0.0021
    93:  567:n...2.......:     1.06228:     2.81025:          10:           9:          15:      0.0021
    94:  568:n...2...c...:     2.68258:     2.43279:          10:           9:          15:      0.0021
    95:   35:(...C...#...:    12.87833:    12.30972:           9:           7:           7:      0.0011
    96:   59:1.../.......:     2.18362:     3.12270:           9:           5:           2:      0.0061
    97:  164:C...2...(...:     2.80891:     1.87928:           9:           5:           8:      0.0005
    98:  244:H...[...3...:     2.49608:     4.05904:           9:          12:           8:      0.0005
    99:  259:Cl..c...1...:     3.37079:     1.80998:           9:           9:          12:      0.0015
   100:  272:N...1.......:     2.81728:     3.00240:           9:           5:           9:      0.0001
   101:  409:[...C...1...:     8.43418:    10.75332:           9:           6:          11:      0.0011
   102:  456:\...C...=...:     1.43931:     1.99966:           9:           2:           2:      0.0061
   103:  529:c...Cl......:     2.74600:     3.81040:           9:           9:          12:      0.0015
   104:  587:o...........:     4.24631:     5.12671:           9:          10:           8:      0.0005
   105:  588:o...1.......:     3.43654:     2.18410:           9:          10:           6:      0.0019
   106:  100:4...........:     0.00428:     0.06285:           8:           6:           8:      0.0001
   107:  144:C...#...C...:     3.30897:     0.00179:           8:           8:           7:      0.0006
   108:  191:C...C...2...:     4.87810:     2.80974:           8:          10:          12:      0.0021
   109:  200:C...N...1...:     3.94088:     6.18604:           8:           3:           6:      0.0013
   110:  275:N...1...C...:     3.25221:     2.06070:           8:           3:           6:      0.0013
   111:  328:O...=...C...:     3.81231:     1.43740:           8:           4:           3:      0.0044
   112:  461:\...N...=...:     3.62034:     2.05875:           8:           1:           2:      0.0058
   113:  501:c...2...C...:     2.37050:     2.74558:           8:          11:          12:      0.0021
   114:  103:4...C...(...:     3.49590:     4.25171:           7:           3:           4:      0.0026
   115:  158:C.../...C...:     3.12813:     1.99596:           7:           1:           2:      0.0054
   116:  174:C...4.......:     4.81198:     4.24760:           7:           3:           5:      0.0015
   117:  182:C...=...2...:     3.81450:     2.93884:           7:           1:           2:      0.0054
   118:  384:[...2...3...:     3.06311:     2.06443:           7:           9:           5:      0.0015
   119:  393:[...3...[...:     4.37513:     2.93878:           7:           7:           4:      0.0026
   120:  447:\...1.......:     4.06108:     3.05915:           7:           4:           1:      0.0073
   121:  458:\...C...\...:     2.19049:     2.56692:           7:           1:           2:      0.0054
   122:  171:C...3...2...:     1.37828:     0.44023:           6:           9:           5:      0.0008
   123:  218:C...\...1...:     2.06323:     3.25116:           6:           1:           1:      0.0069
   124:  266:N...(...N...:     0.31034:     0.62011:           6:           2:           1:      0.0069
   125:  357:[...(...1...:     4.06658:     1.50259:           6:           0:           1:      0.0069
   126:  363:[...(...O...:     0.25011:     1.68617:           6:           5:           6:      0.0001
   127:  531:c...N.......:     2.93704:     3.93621:           6:          15:          16:      0.0046
   128:  558:c...o...1...:     0.05790:     2.06129:           6:           7:           2:      0.0048
   129:  593:o...c...(...:     2.19172:     1.93831:           6:           7:           2:      0.0048
   130:  594:o...c.......:     0.31367:     0.18629:           6:           7:           2:      0.0048
   131:  599:s...1...c...:     2.37579:     2.12464:           6:           4:           4:      0.0019
   132:  168:C...2...=...:     2.49556:     3.12031:           5:           5:           3:      0.0024
   133:  305:N...c...1...:     2.25242:     3.43685:           5:          10:          12:      0.0041
   134:  321:O...2.......:     3.99755:     3.75485:           5:           8:          13:      0.0045
   135:  343:S...(.......:     0.74521:     2.93988:           5:           7:           3:      0.0024
   136:  359:[...(...3...:     7.62595:     3.43528:           5:           6:           5:      0.0001
   137:  565:n...1.......:     5.30948:     7.94117:           5:           8:          10:      0.0034
   138:  574:n...[.......:     4.81463:     5.31618:           5:           5:           2:      0.0041
   139:   51:/...1...(...:     4.31483:     2.37509:           4:           0:           1:      0.0058
   140:  140:@@..[.../...:     2.94061:     0.43819:           4:           0:           1:      0.0058
   141:  193:C...C...4...:     2.75460:     4.43483:           4:           1:           4:      0.0001
   142:  242:H...[...1...:     9.44197:     8.62510:           4:           2:           3:      0.0013
   143:  288:N...C...2...:     3.75128:     3.49740:           4:           1:           2:      0.0032
   144:  303:N...\...(...:     3.18659:     4.19225:           4:           0:           1:      0.0058
   145:  360:[...(...=...:     1.24942:     1.12657:           4:           3:           3:      0.0013
   146:  373:[.../.......:     2.62772:     3.12129:           4:           1:           1:      0.0058
   147:  374:[.../...1...:     2.24649:     2.68557:           4:           0:           1:      0.0058
   148:  382:[...2...(...:     2.30874:     3.00333:           4:           6:           4:      0.0001
   149:  395:[...4...C...:     2.68707:     3.06612:           4:           0:           2:      0.0032
   150:  441:\...(...2...:     3.31532:     3.55827:           4:           1:           1:      0.0058
   151:  442:\...(...3...:     2.43269:     1.75208:           4:           1:           1:      0.0058
   152:  449:\...1...=...:     4.37562:     1.44064:           4:           0:           1:      0.0058
   153:  466:\...c...3...:     4.87966:     1.43773:           4:           0:           1:      0.0058
   154:  503:c...2...O...:     2.62859:     4.19082:           4:           6:          11:      0.0047
   155:  530:c...N...(...:     4.00404:     3.94185:           4:           7:           5:      0.0012
   156:  540:c...[.......:     8.68795:     9.93301:           4:           5:           2:      0.0032
   157:  542:c...\.......:     1.06306:     3.49880:           4:           0:           1:      0.0058
   158:  543:c...\...C...:     4.68341:     0.99860:           4:           0:           1:      0.0058
   159:  554:c...n...1...:     7.62874:     7.80904:           4:           4:           6:      0.0021
   160:  579:n...c...1...:     2.81240:     2.80829:           4:           2:           1:      0.0058
   161:    7:$00011000000:     4.06649:     6.31028:           3:           3:           2:      0.0019
   162:   12:$10001000000:     1.00050:     1.87812:           3:           3:           0:      1.0000
   163:   25:$10110000100:     2.44174:     1.81575:           3:           0:           1:      0.0048
   164:   49:/...(.......:     2.12862:     2.05950:           3:           5:           0:      1.0000
   165:   54:1...(...(...:     6.81256:     8.93889:           3:           4:           5:      0.0025
   166:   75:2.../.......:     3.06572:     3.49639:           3:           1:           1:      0.0048
   167:   76:2.../...1...:     2.18329:     2.81033:           3:           1:           1:      0.0048
   168:   99:4...(.......:     3.31598:     4.12483:           3:           3:           6:      0.0034
   169:  121:=...3...(...:     2.05929:     3.62329:           3:           1:           1:      0.0048
   170:  122:=...3.......:     2.43756:     2.50352:           3:           1:           1:      0.0048
   171:  151:C...(...4...:     2.56617:     1.49879:           3:           1:           4:      0.0015
   172:  155:C.../...(...:     3.44002:     2.49627:           3:           4:           0:      1.0000
   173:  166:C...2.../...:     3.75138:     2.06190:           3:           1:           1:      0.0048
   174:  173:C...4...(...:     4.18849:     4.75242:           3:           1:           3:      0.0001
   175:  183:C...=...3...:     5.24990:     3.05909:           3:           1:           1:      0.0048
   176:  202:C...N...3...:     9.81680:    10.18556:           3:           4:           3:      0.0001
   177:  207:C...O...2...:     2.30782:     2.12401:           3:           5:          10:      0.0054
   178:  214:C...[...3...:     6.12117:     3.00000:           3:           0:           0:      1.0000
   179:  219:C...\...2...:     0.68325:     1.00351:           3:           1:           1:      0.0048
   180:  230:F...........:     2.18889:     2.49521:           3:           2:           4:      0.0015
   181:  278:N...3...=...:     3.93685:     3.74909:           3:           1:           1:      0.0048
   182:  311:O...(.../...:     3.37353:     3.00320:           3:           4:           0:      1.0000
   183:  337:O...c...3...:     6.25289:    10.44234:           3:           4:           4:      0.0015
   184:  377:[...1.../...:     3.37974:     5.37305:           3:           1:           1:      0.0048
   185:  380:[...1...O...:     0.50249:     2.50274:           3:           4:           3:      0.0001
   186:  433:[...\...N...:     1.25287:     1.19110:           3:           1:           1:      0.0048
   187:  450:\...2.......:     1.87914:     1.00014:           3:           1:           1:      0.0048
   188:  451:\...2...=...:     1.37476:     2.68708:           3:           1:           1:      0.0048
   189:  464:\...[.......:     0.49601:     2.81160:           3:           1:           1:      0.0048
   190:  465:\...[...C...:     1.93908:     3.81285:           3:           1:           1:      0.0048
   191:  513:c...4.......:     2.44018:     1.87004:           3:           5:           5:      0.0025
   192:  516:c...4...c...:     1.12977:     2.43904:           3:           5:           5:      0.0025
   193:  551:c...c...[...:     4.05956:     1.37827:           3:           3:           0:      1.0000
   194:  576:n...[...c...:     0.56095:     1.50492:           3:           3:           0:      1.0000
   195:  577:n...c...(...:     5.80887:     5.24510:           3:           4:           9:      0.0050
   196:  590:o...1...n...:     6.31213:     7.31032:           3:           3:           4:      0.0015
   197:    4:$00010000100:    10.50039:    13.50090:           2:           1:           1:      0.0032
   198:   11:$00111000000:     0.49874:     4.74964:           2:           0:           1:      0.0032
   199:   37:(...F...(...:     2.74895:     1.62974:           2:           1:           2:      0.0001
   200:  106:4...c...3...:    10.56667:    12.87040:           2:           2:           2:      0.0001
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