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:  269:N...........:     1.37100:     0.75139:         100:          98:         100:      0.0001
     2:  468:c...(.......:     0.49812:     1.31460:          97:          95:          92:      0.0002
     3:  189:C...C.......:     1.81486:     1.44083:          94:          92:          92:      0.0000
     4:  546:c...c...1...:     1.43966:     0.69103:          86:          84:          86:      0.0001
     5:   74:2...........:     1.56301:     1.12136:          82:          81:          88:      0.0004
     6:  324:O...=.......:     0.50361:     1.62762:          81:          79:          80:      0.0000
     7:  474:c...(...C...:     2.12866:     1.75336:          81:          80:          75:      0.0003
     8:  498:c...1...c...:     0.93758:     0.50204:          81:          77:          85:      0.0003
     9:  263:N...(.......:     0.62663:     2.25406:          80:          81:          83:      0.0003
    10:   36:(...C...(...:     1.12923:     1.55796:          78:          79:          69:      0.0005
    11:  152:C...(...=...:     2.44063:     0.05972:          75:          71:          76:      0.0002
    12:  286:N...C.......:     2.99770:     2.00068:          70:          68:          64:      0.0003
    13:  500:c...2.......:     1.75294:     1.75340:          70:          72:          81:      0.0008
    14:  323:O...=...(...:     3.30930:     3.12094:          67:          65:          72:      0.0004
    15:  131:=...O...(...:     3.62039:     4.75069:          66:          72:          74:      0.0007
    16:  153:C...(...C...:     0.49974:     0.12547:          58:          60:          57:      0.0000
    17:  196:C...C...C...:     1.18919:     1.37575:          58:          58:          62:      0.0004
    18:  547:c...c...2...:     1.74829:     1.19151:          56:          67:          70:      0.0012
    19:  160:C...1.......:     4.56594:     4.25200:          54:          46:          52:      0.0001
    20:  361:[...(...C...:     0.37523:     0.25075:          54:          53:          48:      0.0005
    21:   89:3...........:     0.37723:     2.43833:          51:          47:          40:      0.0011
    22:  198:C...N...(...:     4.75278:     3.87432:          50:          60:          51:      0.0002
    23:  522:c...C.......:     2.12679:     0.93797:          49:          64:          58:      0.0009
    24:  480:c...(...c...:     1.80820:     0.18679:          46:          59:          45:      0.0000
    25:  330:O...C.......:     0.18442:     0.75173:          45:          46:          54:      0.0010
    26:  421:[...N.......:     2.62449:     4.56114:          45:          54:          43:      0.0001
    27:   88:3...(.......:     1.43783:     1.49656:          42:          37:          30:      0.0015
    28:  236:H...........:     0.18894:     0.75259:          42:          30:          31:      0.0014
    29:  290:N...C...C...:     1.56035:     3.43788:          41:          46:          51:      0.0012
    30:  521:c...C...(...:     7.62729:     8.93870:          41:          51:          43:      0.0003
    31:  487:c...1...(...:     0.80935:     0.37662:          40:          42:          35:      0.0006
    32:  413:[...C...C...:     2.25459:     1.99747:          38:          40:          45:      0.0009
    33:  507:c...3.......:     1.24870:     0.87306:          38:          32:          29:      0.0012
    34:  511:c...3...c...:     1.93540:     1.75309:          38:          32:          29:      0.0012
    35:  314:O...(...N...:     4.87557:     3.74788:          36:          40:          42:      0.0009
    36:  329:O...C...(...:     3.49864:     1.43362:          33:          40:          41:      0.0012
    37:   41:(...N...(...:     3.81115:     0.93344:          32:          21:          29:      0.0004
    38:   85:2...c...1...:     3.25131:     2.18777:          32:          35:          38:      0.0009
    39:  564:n...........:     2.31564:     4.06455:          32:          23:          31:      0.0001
    40:  205:C...O...(...:     0.19005:     1.18506:          31:          30:          35:      0.0007
    41:   73:2...(.......:     0.06711:     0.75273:          30:          31:          36:      0.0010
    42:  239:H...@@......:     0.18531:     0.68711:          30:          17:          19:      0.0021
    43:  240:H...@@..C...:     0.25315:     1.24851:          30:          17:          19:      0.0021
    44:  302:N...[...C...:     1.74517:     2.50337:          30:          44:          36:      0.0010
    45:  417:[...H...@@..:     0.00133:     0.56567:          30:          17:          19:      0.0021
    46:  170:C...3.......:     0.12105:     0.31265:          29:          22:          26:      0.0004
    47:  222:C...c...1...:     3.62890:     5.50442:          28:          29:          28:      0.0001
    48:  319:O...1.......:     2.31421:     1.37904:          27:          37:          32:      0.0009
    49:   96:3...c...(...:     2.18598:     3.24553:          25:          17:          19:      0.0012
    50:  406:[...@@..N...:     0.81357:     1.44140:          24:          30:          27:      0.0007
    51:  477:c...(...N...:     2.81118:     3.00438:          24:          21:          28:      0.0009
    52:  118:=...1.......:     0.87353:     0.43712:          23:          21:          13:      0.0026
    53:  169:C...3...(...:     0.06558:     1.37522:          23:          11:          17:      0.0014
    54:  190:C...C...1...:     2.87482:     4.68675:          23:          28:          30:      0.0014
    55:  276:N...2.......:     1.43837:     0.81167:          23:          11:          16:      0.0017
    56:  548:c...c...3...:     1.31317:     0.74974:          22:          26:          20:      0.0004
    57:  149:C...(...2...:     0.80832:     0.56163:          21:          26:          28:      0.0015
    58:  165:C...2.......:     2.81230:     2.93775:          21:          23:          21:      0.0001
    59:  285:N...C...(...:     2.87589:     1.69114:          21:          24:          15:      0.0015
    60:  506:c...3...(...:     3.49766:     1.25285:          21:          28:          16:      0.0012
    61:  581:n...c...3...:     2.25061:     1.68598:          20:           8:          13:      0.0020
    62:   18:$10011000000:     4.05764:     5.62663:          19:          11:          16:      0.0007
    63:  192:C...C...3...:     4.43572:     2.75006:          19:          12:          16:      0.0007
    64:   43:(...c...(...:     1.94088:     2.62681:          18:          20:          26:      0.0019
    65:  124:=...C...(...:     1.37010:     0.68610:          18:          16:          11:      0.0023
    66:  238:H...@...C...:     1.18332:     0.99964:          18:          13:          13:      0.0015
    67:  405:[...@@..C...:     1.37772:     1.87426:          18:          13:          10:      0.0027
    68:  411:[...C...@...:     0.87720:     1.25169:          18:          14:          13:      0.0015
    69:  499:c...2...(...:     0.37373:     0.00097:          18:          19:          24:      0.0015
    70:  150:C...(...3...:     1.49720:     2.43564:          17:          23:          13:      0.0012
    71:  162:C...1...=...:     1.12058:     1.24685:          17:          17:          12:      0.0016
    72:  479:c...(...[...:     0.50331:     0.49771:          17:          10:          10:      0.0024
    73:   44:+...........:     1.87053:     0.50360:          16:          13:          14:      0.0006
    74:  365:[...+.......:     0.30909:     0.87491:          16:          13:          14:      0.0006
    75:   45:+...[...(...:     1.56713:     0.81434:          15:          12:          13:      0.0006
    76:   81:2...N...(...:     3.81307:     3.62599:          14:           5:           8:      0.0026
    77:  407:[...C...(...:     2.00405:     1.43531:          14:          21:          11:      0.0011
    78:  184:C...=...C...:     3.37282:     0.24551:          13:          12:          11:      0.0007
    79:  502:c...2...N...:     2.12857:     2.31613:          13:           3:           3:      0.0060
    80:  181:C...=...1...:     2.00309:     1.24630:          12:           9:           6:      0.0032
    81:  243:H...[...2...:     1.69149:     0.68741:          12:          11:          15:      0.0012
    82:  553:c...n...(...:     0.24658:     0.05897:          12:           3:           6:      0.0032
    83:  560:n...(.......:     4.12177:     1.37182:          12:           4:           6:      0.0032
    84:  561:n...(...c...:     2.12740:     2.56568:          12:           4:           6:      0.0032
    85:  223:C...c...2...:     0.18995:     1.24836:          11:          16:          23:      0.0036
    86:  389:[...3.......:     0.87375:     2.37580:          11:          12:           8:      0.0015
    87:  410:[...C...=...:     2.25468:     2.12269:          11:           2:           5:      0.0036
    88:  135:@...[...(...:     4.37385:     4.30897:          10:          16:           7:      0.0016
    89:  163:C...1...C...:     5.50245:     3.18351:          10:          11:          21:      0.0036
    90:  206:C...O...1...:     4.06747:     4.68544:          10:          12:           9:      0.0004
    91:  213:C...[...1...:     1.43553:     0.87505:          10:           8:           6:      0.0024
    92:  282:N...=...C...:     2.74899:     0.18609:          10:           5:           4:      0.0041
    93:  283:N...@.......:     1.99947:     3.12769:          10:          17:           6:      0.0024
    94:  386:[...2...N...:     1.18532:     0.87551:          10:           8:          13:      0.0014
    95:  403:[...@...N...:     1.18361:     2.24767:          10:          17:           6:      0.0024
    96:  422:[...N...@...:     3.06395:     1.44031:          10:          17:           6:      0.0024
    97:  555:c...n...2...:     1.80814:     1.56179:          10:           9:          15:      0.0021
    98:   35:(...C...#...:     9.24560:     9.49942:           9:           7:           7:      0.0011
    99:   59:1.../.......:     3.55858:     2.31574:           9:           5:           2:      0.0061
   100:  244:H...[...3...:     1.93295:     2.18979:           9:          12:           8:      0.0005
   101:  254:Cl..........:     0.12345:     0.99688:           9:           9:          13:      0.0019
   102:  259:Cl..c...1...:     2.43668:     1.93269:           9:           9:          12:      0.0015
   103:  272:N...1.......:     2.12341:     2.94184:           9:           5:           9:      0.0001
   104:  362:[...(...N...:     0.06290:     0.50276:           9:           9:           5:      0.0027
   105:  409:[...C...1...:     6.31551:     7.44202:           9:           6:          11:      0.0011
   106:  456:\...C...=...:     3.50208:     2.74737:           9:           2:           2:      0.0061
   107:  529:c...Cl......:     2.81133:     2.68638:           9:           9:          12:      0.0015
   108:  587:o...........:     4.37011:     4.50376:           9:          10:           8:      0.0005
   109:  588:o...1.......:     3.93762:     5.93413:           9:          10:           6:      0.0019
   110:   79:2...C...(...:     1.93761:     2.06576:           8:           4:           5:      0.0022
   111:  100:4...........:     0.43746:     0.06271:           8:           6:           8:      0.0001
   112:  120:=...2.......:     1.18703:     0.18538:           8:           6:           4:      0.0032
   113:  191:C...C...2...:     2.00390:     3.56529:           8:          10:          12:      0.0021
   114:  200:C...N...1...:     3.06257:     4.49913:           8:           3:           6:      0.0013
   115:  275:N...1...C...:     4.06000:     1.87769:           8:           3:           6:      0.0013
   116:  328:O...=...C...:     0.37618:     0.75040:           8:           4:           3:      0.0044
   117:  461:\...N...=...:     2.62707:     2.62290:           8:           1:           2:      0.0058
   118:  501:c...2...C...:     0.81098:     4.49705:           8:          11:          12:      0.0021
   119:   91:3...2.......:     1.50317:     2.87220:           7:           9:           5:      0.0015
   120:  103:4...C...(...:     3.25213:     3.49641:           7:           3:           4:      0.0026
   121:  158:C.../...C...:     4.24747:     3.00404:           7:           1:           2:      0.0054
   122:  174:C...4.......:     3.68704:     4.62153:           7:           3:           5:      0.0015
   123:  182:C...=...2...:     3.06234:     1.44050:           7:           1:           2:      0.0054
   124:  384:[...2...3...:     1.56454:     1.06107:           7:           9:           5:      0.0015
   125:  393:[...3...[...:     5.24812:     4.30973:           7:           7:           4:      0.0026
   126:  447:\...1.......:     3.49910:     2.80900:           7:           4:           1:      0.0073
   127:  458:\...C...\...:     3.06241:     2.18737:           7:           1:           2:      0.0054
   128:  171:C...3...2...:     4.12125:     3.30961:           6:           9:           5:      0.0008
   129:  218:C...\...1...:     2.68454:     2.62007:           6:           1:           1:      0.0069
   130:  357:[...(...1...:     1.37136:     5.18747:           6:           0:           1:      0.0069
   131:  524:c...C...C...:     0.06180:     1.87481:           6:          14:          14:      0.0040
   132:  531:c...N.......:     3.87006:     2.62555:           6:          15:          16:      0.0046
   133:  558:c...o...1...:     0.49519:     0.81238:           6:           7:           2:      0.0048
   134:  593:o...c...(...:     1.00489:     2.68299:           6:           7:           2:      0.0048
   135:  594:o...c.......:     1.37834:     0.50134:           6:           7:           2:      0.0048
   136:  599:s...1...c...:     1.12619:     1.74772:           6:           4:           4:      0.0019
   137:  168:C...2...=...:     1.06196:     1.25210:           5:           5:           3:      0.0024
   138:  245:H...[...4...:     1.25148:     0.87190:           5:           0:           2:      0.0041
   139:  305:N...c...1...:     2.87001:     3.81015:           5:          10:          12:      0.0041
   140:  321:O...2.......:     2.56702:     2.25025:           5:           8:          13:      0.0045
   141:  343:S...(.......:     0.00222:     0.31075:           5:           7:           3:      0.0024
   142:  359:[...(...3...:     6.31731:     7.06190:           5:           6:           5:      0.0001
   143:  565:n...1.......:     4.06075:     4.81486:           5:           8:          10:      0.0034
   144:  574:n...[.......:     2.31705:     0.31159:           5:           5:           2:      0.0041
   145:   51:/...1...(...:     1.37621:     2.49859:           4:           0:           1:      0.0058
   146:  140:@@..[.../...:     2.74612:     2.24756:           4:           0:           1:      0.0058
   147:  242:H...[...1...:     6.43526:     7.37974:           4:           2:           3:      0.0013
   148:  288:N...C...2...:     2.68268:     3.25086:           4:           1:           2:      0.0032
   149:  289:N...C...=...:     1.24671:     1.99917:           4:           3:           0:      1.0000
   150:  303:N...\...(...:     2.24756:     4.05972:           4:           0:           1:      0.0058
   151:  360:[...(...=...:     3.68884:     1.24565:           4:           3:           3:      0.0013
   152:  373:[.../.......:     5.12567:     3.80984:           4:           1:           1:      0.0058
   153:  374:[.../...1...:     2.19100:     2.12581:           4:           0:           1:      0.0058
   154:  382:[...2...(...:     3.56027:     3.12639:           4:           6:           4:      0.0001
   155:  395:[...4...C...:     2.06603:     2.93590:           4:           0:           2:      0.0032
   156:  441:\...(...2...:     1.06575:     3.05796:           4:           1:           1:      0.0058
   157:  442:\...(...3...:     1.49562:     4.31698:           4:           1:           1:      0.0058
   158:  449:\...1...=...:     2.50476:     1.25491:           4:           0:           1:      0.0058
   159:  466:\...c...3...:     2.25350:     1.50265:           4:           0:           1:      0.0058
   160:  503:c...2...O...:     0.49838:     1.12422:           4:           6:          11:      0.0047
   161:  530:c...N...(...:     3.62948:     1.50073:           4:           7:           5:      0.0012
   162:  540:c...[.......:     3.19184:     3.56129:           4:           5:           2:      0.0032
   163:  542:c...\.......:     6.12605:     5.06492:           4:           0:           1:      0.0058
   164:  543:c...\...C...:     3.81146:     2.99785:           4:           0:           1:      0.0058
   165:  554:c...n...1...:     5.56138:     7.30842:           4:           4:           6:      0.0021
   166:  579:n...c...1...:     3.31624:     3.50152:           4:           2:           1:      0.0058
   167:    7:$00011000000:     5.12256:     5.56649:           3:           3:           2:      0.0019
   168:   12:$10001000000:     2.12170:     2.24794:           3:           3:           0:      1.0000
   169:   25:$10110000100:     2.19174:     3.68847:           3:           0:           1:      0.0048
   170:   42:(...O...(...:     1.43347:     1.37196:           3:           3:           2:      0.0019
   171:   49:/...(.......:     3.37502:     1.87630:           3:           5:           0:      1.0000
   172:   54:1...(...(...:     7.12025:     8.56446:           3:           4:           5:      0.0025
   173:   75:2.../.......:     0.93560:     0.68372:           3:           1:           1:      0.0048
   174:   76:2.../...1...:     1.87543:     1.44056:           3:           1:           1:      0.0048
   175:   92:3...=...1...:     1.87487:     3.43874:           3:           1:           1:      0.0048
   176:   99:4...(.......:     4.24627:     2.99528:           3:           3:           6:      0.0034
   177:  121:=...3...(...:     0.74787:     3.74570:           3:           1:           1:      0.0048
   178:  122:=...3.......:     1.43371:     1.56509:           3:           1:           1:      0.0048
   179:  151:C...(...4...:     3.75235:     3.56515:           3:           1:           4:      0.0015
   180:  166:C...2.../...:     3.12960:     2.62266:           3:           1:           1:      0.0048
   181:  173:C...4...(...:     4.18848:     2.43250:           3:           1:           3:      0.0001
   182:  183:C...=...3...:     1.93867:     2.93597:           3:           1:           1:      0.0048
   183:  202:C...N...3...:     5.87079:     5.37070:           3:           4:           3:      0.0001
   184:  207:C...O...2...:     1.44054:     1.93463:           3:           5:          10:      0.0054
   185:  214:C...[...3...:     3.56396:     2.74626:           3:           0:           0:      1.0000
   186:  219:C...\...2...:     2.99555:     0.75179:           3:           1:           1:      0.0048
   187:  230:F...........:     2.81266:     2.00105:           3:           2:           4:      0.0015
   188:  277:N...3.......:     1.93788:     2.80818:           3:           5:           4:      0.0015
   189:  278:N...3...=...:     2.69167:     1.69229:           3:           1:           1:      0.0048
   190:  311:O...(.../...:     1.68763:     3.18630:           3:           4:           0:      1.0000
   191:  337:O...c...3...:     4.49868:     2.81236:           3:           4:           4:      0.0015
   192:  377:[...1.../...:     3.06708:     2.37201:           3:           1:           1:      0.0048
   193:  380:[...1...O...:     3.56085:     2.05814:           3:           4:           3:      0.0001
   194:  433:[...\...N...:     2.37181:     2.25423:           3:           1:           1:      0.0048
   195:  450:\...2.......:     1.87510:     3.43693:           3:           1:           1:      0.0048
   196:  451:\...2...=...:     2.68758:     3.19161:           3:           1:           1:      0.0048
   197:  464:\...[.......:     0.94210:     3.50284:           3:           1:           1:      0.0048
   198:  465:\...[...C...:     0.94042:     0.87554:           3:           1:           1:      0.0048
   199:  513:c...4.......:     0.55868:     0.62344:           3:           5:           5:      0.0025
   200:  516:c...4...c...:     1.75244:     1.30819:           3:           5:           5:      0.0025
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