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:   33:1...........:      0.5135:      0.1402:      0.5893:          84:          78:          78:      0.0004
     2:  528:[xyyx0].....:      1.4749:      0.3566:      0.5203:          78:          80:          83:      0.0006
     3:  131:C...........:      0.3714:      0.0377:      0.4241:          77:          80:          88:      0.0011
     4:  123:C...(.......:      0.0303:      0.4330:      0.1507:          76:          75:          88:      0.0013
     5:  300:O...........:      0.5085:      0.0057:      0.0718:          73:          73:          74:      0.0004
     6:  444:c...........:      0.5006:      0.2546:      0.5817:          71:          70:          68:      0.0005
     7:  500:c...c.......:      0.2784:      0.4691:      0.2120:          67:          64:          56:      0.0012
     8:  449:c...1.......:      0.6037:      0.1484:      0.2254:          65:          66:          65:      0.0005
     9:  431:c...(.......:      0.2467:      0.5993:      0.3133:          60:          63:          61:      0.0008
    10:  317:O...=.......:      0.4214:      0.5784:      1.1043:          58:          52:          51:      0.0008
    11:  499:c...c...(...:      0.0394:      0.0120:      0.5946:          50:          50:          45:      0.0010
    12:  501:c...c...1...:      0.1416:      0.3855:      0.1384:          50:          53:          48:      0.0010
    13:   46:2...........:      0.0417:      0.5848:      0.1686:          48:          44:          38:      0.0015
    14:  224:Cl..........:      0.2285:      0.0176:      0.4911:          47:          39:          48:      0.0013
    15:  163:C...C.......:      0.1517:      0.4916:      0.4052:          46:          53:          45:      0.0015
    16:  250:N...(.......:      0.5385:      0.0771:      0.5787:          40:          37:          34:      0.0010
    17:  214:Cl..(.......:      0.3644:      0.3068:      0.3399:          34:          33:          36:      0.0006
    18:   15:(...Cl..(...:      0.2862:      0.0419:      0.0818:          31:          30:          33:      0.0006
    19:   31:1...(.......:      0.5943:      0.0974:      1.2762:          31:          31:          33:      0.0006
    20:  295:O...(...C...:      0.3845:      0.1045:      0.2741:          27:          32:          40:      0.0030
    21:  327:O...C...C...:      0.1709:      0.1094:      0.4614:          24:          29:          23:      0.0020
    22:  253:N...(...C...:      0.4142:      0.8885:      0.3849:          23:          25:          17:      0.0030
    23:  347:P...........:      0.7378:      1.6258:      0.4134:          23:          23:          32:      0.0027
    24:  341:P...(.......:      1.5435:      0.7441:      1.9549:          22:          23:          32:      0.0030
    25:  322:O...C...(...:      0.8968:      0.6114:      1.3063:          20:          22:          32:      0.0037
    26:  435:c...(...C...:      0.5039:      0.0687:      0.1323:          20:          22:          22:      0.0011
    27:  533:[xyzyx1]....:      0.2197:      0.7526:      0.6691:          20:          12:          15:      0.0034
    28:  342:P...(...=...:      0.5881:      0.8884:      0.3710:          19:          20:          26:      0.0025
    29:  487:c...Cl......:      1.2503:      0.2801:      0.6599:          19:          17:          23:      0.0020
    30:  107:=...C...(...:      0.8987:      0.5614:      1.1426:          17:          13:          18:      0.0021
    31:  520:[xyx2]......:      0.7222:      0.7871:      0.9365:          17:          15:          15:      0.0008
    32:  544:n...........:      0.3260:      0.0323:      0.3417:          17:          19:          22:      0.0021
    33:  229:Cl..1.......:      0.9844:      0.7826:      1.1687:          16:          11:          10:      0.0034
    34:  493:c...O.......:      1.0427:      0.4845:      1.5413:          16:          16:          18:      0.0010
    35:  519:[xyx1]......:      0.1673:      0.6830:      0.6399:          16:          16:          11:      0.0029
    36:  562:n...c.......:      0.2581:      0.1226:      0.7374:          16:          19:          22:      0.0025
    37:  357:P...O.......:      0.9327:      0.2198:      0.7099:          15:          16:          20:      0.0023
    38:  170:C...N...(...:      0.9903:      0.9659:      0.9516:          14:          19:          20:      0.0026
    39:  260:N...1.......:      0.2247:      0.7639:      0.8901:          13:           5:           3:      0.0103
    40:  440:c...(...N...:      0.7565:      1.3722:      0.8878:          13:           7:          13:      0.0039
    41:   17:(...N...(...:      0.5657:      0.0846:      0.4851:          12:          14:          12:      0.0016
    42:  168:C...C...C...:      0.1759:      0.3319:      0.1254:          12:          16:           7:      0.0061
    43:  276:N...C...(...:      1.0732:      0.9773:      1.5882:          12:           7:          10:      0.0034
    44:  338:O...c...1...:      0.9394:      1.8203:      0.6890:          12:          12:          16:      0.0024
    45:  529:[xyyx1].....:      2.2023:      1.1899:      1.3182:          12:           5:           7:      0.0061
    46:  243:Cl..c...1...:      0.6359:      1.4508:      0.7465:          11:          13:          16:      0.0029
    47:  321:O...=...C...:      1.0999:      0.3255:      0.5475:          11:          10:           9:      0.0013
    48:  523:[xyx5]......:      1.1232:      1.1317:      0.8527:          10:           9:          14:      0.0032
    49:  425:[C@H].......:      0.8462:      0.4358:      0.5739:           9:           2:           7:      0.0083
    50:  511:c...n...c...:      0.7603:      0.1307:      0.0802:           9:           6:           9:      0.0026
    51:   35:1...C...(...:      1.0047:      0.5419:      1.2401:           8:          11:          10:      0.0027
    52:   36:1...Cl..(...:      1.1383:      0.3774:      0.4960:           8:           3:           6:      0.0062
    53:  356:P...O...(...:      0.0498:      0.3226:      0.6920:           8:          10:           7:      0.0030
    54:  386:S...C...C...:      1.2467:      0.0239:      0.4056:           8:           9:           4:      0.0056
    55:  474:c...3...c...:      0.1828:      1.0724:      0.1664:           8:           4:           4:      0.0053
    56:  104:=...1.......:      0.8236:      0.1527:      0.3171:           7:           4:           3:      0.0061
    57:  125:C...(...1...:      1.3820:      0.2863:      0.5873:           7:           9:           6:      0.0033
    58:  140:C...1...=...:      0.5045:      0.2863:      0.5825:           7:           4:           3:      0.0061
    59:  236:Cl..C.......:      2.5756:      2.0582:      2.0331:           7:           8:           8:      0.0014
    60:  360:P...O...C...:      0.3674:      0.4101:      0.1020:           7:           6:           7:      0.0009
    61:  367:S...(...=...:      1.6884:      2.5304:      2.0142:           7:           8:           0:      1.0000
    62:  427:[N+]........:      1.3987:      0.8455:      0.4877:           7:           6:           9:      0.0028
    63:  428:[O-]........:      1.1193:      0.8941:      1.4473:           7:           6:           9:      0.0028
    64:  489:c...N.......:      2.0136:      0.7078:      0.6312:           7:           2:           3:      0.0088
    65:  109:=...C...1...:      0.4477:      1.6802:      0.4850:           6:           3:           3:      0.0053
    66:  120:C...#.......:      1.4266:      0.7393:      0.8607:           6:           3:           3:      0.0053
    67:  160:C...=...C...:      0.6108:      0.9531:      0.9352:           6:           2:           7:      0.0073
    68:  179:C...O...C...:      1.7087:      2.0752:      1.1814:           6:           4:           2:      0.0072
    69:  247:N...#.......:      2.0013:      1.3934:      1.3438:           6:           2:           1:      0.0120
    70:  248:N...#...C...:      2.0542:      1.4681:      0.1620:           6:           2:           1:      0.0120
    71:  561:n...c...(...:      1.0803:      0.7982:      0.0183:           6:           8:          11:      0.0046
    72:   30:1...(...(...:      0.5226:      0.4390:      0.6619:           5:           6:           9:      0.0046
    73:   42:1...n...(...:      0.2907:      0.0859:      0.1204:           5:           7:          10:      0.0052
    74:   43:2...(...(...:      1.4419:      2.0578:      1.5916:           5:           0:           1:      0.0181
    75:  288:N...c...1...:      0.6901:      1.7897:      1.6891:           5:           1:           2:      0.0107
    76:  409:\...C.......:      0.3252:      1.6539:      0.6722:           5:           3:          11:      0.0092
    77:  525:[xyx7]......:      1.2543:      1.1276:      0.2876:           5:           4:           3:      0.0035
    78:  568:n...c...n...:      1.1253:      2.2244:      0.6742:           5:           5:           9:      0.0048
    79:   24:/...........:      1.4765:      0.3078:      0.5549:           4:           3:          11:      0.0097
    80:   58:2...c...1...:      1.4962:      1.9735:      0.6806:           4:           3:           1:      0.0081
    81:  118:=...P...(...:      1.9910:      2.0288:      0.2866:           4:           3:           6:      0.0050
    82:  145:C...2...C...:      1.1902:      2.2369:      2.2863:           4:           3:           2:      0.0047
    83:  157:C...=...1...:      0.1794:      1.1524:      0.0355:           4:           2:           2:      0.0053
    84:  171:C...N...1...:      2.0820:      1.9197:      1.1810:           4:           2:           1:      0.0092
    85:  215:Cl..(...1...:      0.9919:      1.1148:      1.0963:           4:           1:           5:      0.0088
    86:  292:O...(...1...:      1.9014:      2.1398:      1.7264:           4:           3:           2:      0.0047
    87:  468:c...2...O...:      1.5409:      2.7052:      3.2007:           4:           1:           2:      0.0091
    88:  488:c...N...(...:      0.5074:      0.8246:      0.9195:           4:           1:           0:      1.0000
    89:  506:c...n...(...:      1.9905:      1.8858:      1.5439:           4:           6:          12:      0.0082
    90:  552:n...2...c...:      0.9335:      0.8768:      0.2810:           4:           3:           6:      0.0050
    91:   18:(...O...(...:      5.3876:      4.7161:      4.3582:           3:           1:           1:      0.0086
    92:  141:C...1...C...:      3.5231:      2.1962:      2.6040:           3:           6:           4:      0.0056
    93:  144:C...2...=...:      0.9705:      1.0720:      0.7621:           3:           6:           6:      0.0048
    94:  178:C...O...2...:      1.2148:      0.5573:      0.4111:           3:           1:           0:      1.0000
    95:  220:Cl..(...=...:      1.4653:      0.4511:      0.9918:           3:           0:           2:      0.0130
    96:  223:Cl..(...Cl..:      0.4427:      0.5625:      0.3827:           3:           8:           6:      0.0070
    97:  228:Cl..1...(...:      1.8934:      2.5920:      1.8520:           3:           1:           0:      1.0000
    98:  263:N...2.......:      1.3425:      1.4545:      1.7081:           3:           4:           2:      0.0053
    99:  363:P...S...C...:      1.1852:      0.4308:      1.6591:           3:           3:           4:      0.0024
   100:  414:\...Cl......:      1.2071:      2.1946:      1.4254:           3:           0:           3:      0.0111
   101:  462:c...2...C...:      2.0225:      2.6964:      2.4382:           3:           6:           4:      0.0056
     1:  505:c...c...c...:     -0.2067:     -0.1580:     -0.0267:          48:          48:          47:      0.0004
     2:  323:O...C.......:     -0.1065:     -0.0390:     -0.1275:          42:          49:          57:      0.0024
     3:  130:C...(...C...:     -0.4991:     -0.4633:     -0.1303:          37:          37:          51:      0.0026
     4:  162:C...C...(...:     -0.1018:     -0.4103:     -0.4176:          37:          44:          41:      0.0017
     5:  176:C...O...(...:     -0.3877:     -0.1676:     -0.1059:          30:          41:          45:      0.0030
     6:  138:C...1.......:     -0.6785:     -0.0700:     -0.3822:          22:          16:          17:      0.0020
     7:  439:c...(...Cl..:     -0.1125:     -0.0568:     -0.0969:          22:          23:          23:      0.0007
     8:  448:c...1...(...:     -0.1932:     -0.3111:     -0.6112:          19:          25:          19:      0.0026
     9:  441:c...(...O...:     -0.4606:     -0.0972:     -0.1798:          18:          20:           8:      0.0061
    10:   44:2...(.......:     -0.3260:     -0.3655:     -0.0571:          17:          13:          16:      0.0015
    11:  521:[xyx3]......:     -0.6071:     -0.3259:     -0.3623:          16:          18:          17:      0.0013
    12:   66:3...........:     -0.5614:     -0.6048:     -0.5980:          14:           9:          14:      0.0028
    13:  480:c...C.......:     -1.5256:     -0.5672:     -1.0475:          13:           8:           7:      0.0045
    14:  524:[xyx6]......:     -0.0389:     -0.0956:     -0.4911:          12:           3:           7:      0.0087
    15:   99:=...(...(...:     -0.4718:     -0.7903:     -0.8046:          11:          11:           7:      0.0034
    16:  458:c...2...(...:     -0.5593:     -0.3315:     -0.2865:          11:           9:           7:      0.0031
    17:  492:c...O...(...:     -2.1312:     -1.7483:     -1.2258:          11:           8:          11:      0.0020
    18:  186:C...c...1...:     -1.2019:     -1.4118:     -1.6494:           9:           7:           6:      0.0028
    19:  537:n...(.......:     -0.1239:     -0.2009:     -0.2344:           9:           9:          16:      0.0047
    20:   12:(...F...(...:     -0.7272:     -0.6384:     -0.4278:           8:           8:           5:      0.0035
    21:  454:c...1...N...:     -0.4861:     -0.4372:     -0.2182:           7:           2:           0:      1.0000
    22:  507:c...n...1...:     -1.1796:     -0.4618:     -0.5989:           7:          10:          14:      0.0051
    23:  518:[xyx0]......:     -1.5720:     -0.5550:     -1.0745:           7:           5:           5:      0.0024
    24:  147:C...3.......:     -0.6923:     -0.6006:     -0.5536:           6:           4:           7:      0.0037
    25:  192:F...(...(...:     -0.3144:     -0.4915:     -0.3048:           6:           5:           3:      0.0046
    26:  244:Cl..c...2...:     -0.8560:     -0.1195:     -1.3450:           6:           4:           7:      0.0037
    27:  430:c...(...(...:     -0.4175:     -0.8125:     -0.8093:           6:           5:           6:      0.0011
    28:  451:c...1...C...:     -0.6941:     -0.4084:     -0.8399:           6:           5:           6:      0.0011
    29:   10:(...C...#...:     -2.9296:     -1.2896:     -2.4795:           5:           0:           2:      0.0155
    30:   16:(...N...#...:     -4.1585:     -3.2676:     -2.7683:           5:           0:           1:      0.0181
    31:   77:3...c...(...:     -0.5684:     -0.4461:     -0.3815:           5:           2:           3:      0.0063
    32:  126:C...(...2...:     -0.5222:     -0.8696:     -0.7958:           5:           8:           6:      0.0040
    33:  307:O...2.......:     -0.6081:     -0.2415:     -0.2599:           5:           2:           2:      0.0071
    34:  395:S...P...(...:     -1.2659:     -0.5656:     -0.1102:           5:           3:           5:      0.0032
    35:  405:\...........:     -0.1364:     -1.2673:     -0.7759:           5:           4:          11:      0.0076
    36:   53:2...C...1...:     -3.0156:     -4.0803:     -2.3151:           4:           2:           1:      0.0092
    37:   81:4...........:     -0.7044:     -0.6928:     -0.6888:           4:           2:           2:      0.0053
    38:  195:F...(...F...:     -0.7873:     -1.5239:     -0.7955:           4:           2:           2:      0.0053
    39:  318:O...=...1...:     -0.8799:     -0.0557:     -1.2935:           4:           2:           1:      0.0092
    40:  567:n...c...c...:     -1.3705:     -0.5415:     -1.1843:           4:           1:           1:      0.0108
    41:  110:=...C...2...:     -2.8457:     -1.8363:     -2.7844:           3:           1:           3:      0.0062
    42:  137:C...1...(...:     -1.5839:     -1.3606:     -1.6682:           3:           2:           5:      0.0065
    43:  324:O...C...1...:     -3.8891:     -4.3632:     -3.8317:           3:           2:           1:      0.0072
    44:  373:S...1.......:     -2.5543:     -1.9651:     -3.4843:           3:           3:           2:      0.0031
    45:  382:S...C...(...:     -1.5684:     -1.9339:     -1.1008:           3:           2:           5:      0.0065
     1:    4:(...........:      0.0452:      0.0115:     -0.4402:          90:          85:          90:      0.0002
     2:  532:[xyzyx0]....:     -0.5295:      0.6062:      0.2606:          70:          72:          68:      0.0007
     3:  102:=...........:     -0.1265:      0.3610:      0.0485:          68:          64:          68:      0.0002
     4:  457:c...1...c...:      0.1771:      0.8443:     -0.3089:          58:          56:          51:      0.0009
     5:  291:O...(.......:      0.0700:      0.1962:     -0.2844:          56:          65:          63:      0.0015
     6:  100:=...(.......:      0.6205:     -0.1441:      0.3804:          55:          56:          58:      0.0006
     7:    3:(...(.......:     -0.0151:      0.3100:      0.2446:          54:          47:          59:      0.0014
     8:  256:N...........:      0.2885:     -0.0237:     -0.0630:          50:          43:          37:      0.0020
     9:   11:(...C...(...:     -0.2461:     -0.1526:      0.2998:          45:          46:          56:      0.0018
    10:  316:O...=...(...:      0.1077:     -0.1046:      0.2198:          44:          41:          42:      0.0002
    11:  117:=...O...(...:     -0.1609:      0.0621:      0.2039:          41:          41:          40:      0.0004
    12:  459:c...2.......:      0.8301:     -0.0756:      0.2829:          39:          34:          28:      0.0022
    13:  502:c...c...2...:      0.3742:      0.5711:     -0.3163:          36:          30:          23:      0.0031
    14:  469:c...2...c...:     -1.0643:     -0.3394:      0.4794:          34:          31:          20:      0.0035
    15:  372:S...........:     -0.0934:      0.8214:      1.2940:          32:          35:          31:      0.0012
    16:  129:C...(...=...:      0.3746:      0.1853:     -0.1146:          30:          29:          37:      0.0018
    17:   40:1...c...(...:      0.1201:     -0.0015:      0.4335:          27:          28:          20:      0.0027
    18:  365:S...(.......:      0.5268:      0.3175:     -0.0730:          27:          30:          23:      0.0022
    19:  290:O...(...(...:      0.2871:     -0.1129:      0.8039:          26:          25:          32:      0.0018
    20:  156:C...=.......:     -0.0113:      0.4090:     -0.0200:          24:          17:          28:      0.0034
    21:  443:c...(...c...:     -0.6487:      0.0698:     -0.2845:          21:          27:          18:      0.0033
    22:  277:N...C.......:      0.5779:      0.0845:     -0.2237:          20:          21:          21:      0.0008
    23:   57:2...c...(...:      0.2773:      0.3279:     -0.0187:          19:          19:          10:      0.0045
    24:  383:S...C.......:      1.2396:      1.1560:     -0.3114:          19:          18:          16:      0.0011
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