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...........:      1.2123:      0.8147:      0.3583:          84:          78:          78:      0.0004
     2:  528:[xyyx0].....:      2.0067:      2.1328:      1.8985:          78:          80:          83:      0.0006
     3:  444:c...........:      0.3638:      0.3431:      0.2450:          71:          70:          68:      0.0005
     4:  102:=...........:      0.0235:      0.2990:      0.4285:          68:          64:          68:      0.0002
     5:  449:c...1.......:      0.6207:      0.5027:      0.3778:          65:          66:          65:      0.0005
     6:  431:c...(.......:      0.2278:      0.3956:      0.3959:          60:          63:          61:      0.0008
     7:  317:O...=.......:      1.4660:      1.0478:      0.6168:          58:          52:          51:      0.0008
     8:  100:=...(.......:      0.5912:      0.4904:      0.3850:          55:          56:          58:      0.0006
     9:    3:(...(.......:      0.6435:      0.2164:      0.8160:          54:          47:          59:      0.0014
    10:  256:N...........:      0.1300:      0.3211:      0.0618:          50:          43:          37:      0.0020
    11:  501:c...c...1...:      0.0053:      1.2036:      0.3145:          50:          53:          48:      0.0010
    12:   46:2...........:      0.9918:      0.3120:      0.4910:          48:          44:          38:      0.0015
    13:  224:Cl..........:      0.4756:      0.5467:      0.3817:          47:          39:          48:      0.0013
    14:  163:C...C.......:      0.3017:      0.4303:      0.1296:          46:          53:          45:      0.0015
    15:  316:O...=...(...:      0.1132:      0.3332:      0.2621:          44:          41:          42:      0.0002
    16:  323:O...C.......:      0.2767:      0.1238:      0.1251:          42:          49:          57:      0.0024
    17:  459:c...2.......:      0.3005:      0.3963:      0.2269:          39:          34:          28:      0.0022
    18:  214:Cl..(.......:      0.4843:      0.2803:      0.3749:          34:          33:          36:      0.0006
    19:  372:S...........:      0.5722:      0.9140:      0.6740:          32:          35:          31:      0.0012
    20:   31:1...(.......:      0.8719:      1.0343:      0.7993:          31:          31:          33:      0.0006
    21:  129:C...(...=...:      0.5328:      0.3036:      0.5791:          30:          29:          37:      0.0018
    22:   40:1...c...(...:      0.4919:      0.7081:      0.3598:          27:          28:          20:      0.0027
    23:  295:O...(...C...:      0.3303:      0.4794:      0.6294:          27:          32:          40:      0.0030
    24:  327:O...C...C...:      0.4015:      0.0875:      0.3052:          24:          29:          23:      0.0020
    25:  253:N...(...C...:      0.1508:      0.3685:      0.1086:          23:          25:          17:      0.0030
    26:  347:P...........:      0.8929:      0.6082:      0.4657:          23:          23:          32:      0.0027
    27:  341:P...(.......:      0.8752:      0.9882:      0.6569:          22:          23:          32:      0.0030
    28:  277:N...C.......:      0.4700:      0.8091:      0.7427:          20:          21:          21:      0.0008
    29:  322:O...C...(...:      0.5547:      0.1456:      0.3318:          20:          22:          32:      0.0037
    30:  533:[xyzyx1]....:      0.8449:      1.4012:      0.2632:          20:          12:          15:      0.0034
    31:   57:2...c...(...:      0.8161:      0.5025:      0.2031:          19:          19:          10:      0.0045
    32:  342:P...(...=...:      0.6898:      0.1923:      0.0612:          19:          20:          26:      0.0025
    33:  383:S...C.......:      0.7491:      1.2304:      1.1105:          19:          18:          16:      0.0011
    34:  122:C...(...(...:      0.2762:      0.3848:      0.1176:          17:          12:          20:      0.0034
    35:  544:n...........:      0.2894:      0.3061:      0.0953:          17:          19:          22:      0.0021
    36:  229:Cl..1.......:      2.2296:      1.8454:      1.5564:          16:          11:          10:      0.0034
    37:  493:c...O.......:      1.2315:      0.3781:      1.2120:          16:          16:          18:      0.0010
    38:  562:n...c.......:      0.1855:      0.2424:      0.0885:          16:          19:          22:      0.0025
    39:  119:=...S...(...:      0.9568:      0.1001:      0.3891:          14:          19:          18:      0.0026
    40:  143:C...2.......:      0.1003:      0.4076:      0.0274:          14:          17:          12:      0.0029
    41:  170:C...N...(...:      0.7183:      0.7653:      0.9817:          14:          19:          20:      0.0026
    42:  364:S...(...(...:      1.8217:      1.4639:      1.2474:          14:          19:          19:      0.0025
    43:  440:c...(...N...:      1.5277:      1.4654:      1.0258:          13:           7:          13:      0.0039
    44:  480:c...C.......:      1.6653:      1.5207:      1.9112:          13:           8:           7:      0.0045
    45:   17:(...N...(...:      1.0405:      1.1168:      1.2722:          12:          14:          12:      0.0016
    46:  168:C...C...C...:      0.5795:      0.2207:      0.6077:          12:          16:           7:      0.0061
    47:  276:N...C...(...:      2.5531:      1.4912:      1.1046:          12:           7:          10:      0.0034
    48:  338:O...c...1...:      1.8440:      2.5848:      1.4868:          12:          12:          16:      0.0024
    49:  529:[xyyx1].....:      2.5680:      2.7131:      1.7742:          12:           5:           7:      0.0061
    50:  243:Cl..c...1...:      1.5650:      3.0476:      1.9208:          11:          13:          16:      0.0029
    51:  321:O...=...C...:      1.2108:      1.3397:      0.6611:          11:          10:           9:      0.0013
    52:  368:S...(...C...:      1.0292:      0.9648:      1.7120:          11:          10:           8:      0.0021
    53:  458:c...2...(...:      1.7242:      1.4741:      0.7036:          11:           9:           7:      0.0031
    54:  221:Cl..(...C...:      0.7790:      0.8314:      0.5747:          10:          13:          11:      0.0024
    55:  523:[xyx5]......:      0.3817:      0.1530:      0.3732:          10:           9:          14:      0.0032
    56:  425:[C@H].......:      0.4944:      0.6521:      0.3482:           9:           2:           7:      0.0083
    57:  511:c...n...c...:      0.6317:      0.2633:      0.6459:           9:           6:           9:      0.0026
    58:   35:1...C...(...:      1.8194:      1.0201:      0.7775:           8:          11:          10:      0.0027
    59:   36:1...Cl..(...:      0.8125:      0.9692:      0.9136:           8:           3:           6:      0.0062
    60:  356:P...O...(...:      0.7662:      0.7381:      0.8603:           8:          10:           7:      0.0030
    61:  386:S...C...C...:      0.5528:      0.4665:      0.4668:           8:           9:           4:      0.0056
    62:  503:c...c...3...:      0.6322:      0.7808:      0.3074:           8:           4:           4:      0.0053
    63:  104:=...1.......:      0.0633:      0.3385:      0.1090:           7:           4:           3:      0.0061
    64:  213:Cl..(...(...:      0.3577:      0.3932:      0.2132:           7:           8:           5:      0.0036
    65:  236:Cl..C.......:      1.2456:      0.9182:      0.2355:           7:           8:           8:      0.0014
    66:  360:P...O...C...:      0.2748:      0.3159:      0.4437:           7:           6:           7:      0.0009
    67:  367:S...(...=...:      3.2112:      2.0645:      2.4194:           7:           8:           0:      1.0000
    68:  427:[N+]........:      0.0543:      0.9142:      0.5052:           7:           6:           9:      0.0028
    69:  428:[O-]........:      2.2334:      1.4321:      0.9399:           7:           6:           9:      0.0028
    70:  454:c...1...N...:      0.0026:      0.5390:      0.1659:           7:           2:           0:      1.0000
    71:  489:c...N.......:      2.0074:      2.9315:      2.1996:           7:           2:           3:      0.0088
    72:  540:n...(...C...:      0.7949:      0.7892:      0.7067:           7:           7:          11:      0.0037
     1:    4:(...........:     -0.0853:     -0.1916:     -0.2137:          90:          85:          90:      0.0002
     2:  457:c...1...c...:     -0.0513:     -1.0358:     -0.1630:          58:          56:          51:      0.0009
     3:  117:=...O...(...:     -0.3514:     -0.2235:     -0.1208:          41:          41:          40:      0.0004
     4:  250:N...(.......:     -0.0063:     -0.2066:     -0.0802:          40:          37:          34:      0.0010
     5:  469:c...2...c...:     -0.3636:     -0.5232:     -0.2784:          34:          31:          20:      0.0035
     6:   15:(...Cl..(...:     -0.6319:     -0.3270:     -0.2909:          31:          30:          33:      0.0006
     7:  138:C...1.......:     -0.9440:     -0.6661:     -0.4171:          22:          16:          17:      0.0020
     8:  443:c...(...c...:     -0.0892:     -0.0813:     -0.0999:          21:          27:          18:      0.0033
     9:  448:c...1...(...:     -0.2055:     -0.6963:     -0.7354:          19:          25:          19:      0.0026
    10:  441:c...(...O...:     -0.5633:     -0.3096:     -0.3930:          18:          20:           8:      0.0061
    11:   44:2...(.......:     -1.9939:     -1.7376:     -1.0927:          17:          13:          16:      0.0015
    12:  520:[xyx2]......:     -0.7023:     -0.6964:     -0.5865:          17:          15:          15:      0.0008
    13:  379:S...=.......:     -0.4963:     -0.2669:     -0.7204:          16:          20:          21:      0.0021
    14:  519:[xyx1]......:     -0.3644:     -0.5770:     -0.7953:          16:          16:          11:      0.0029
    15:  521:[xyx3]......:     -1.2081:     -0.8910:     -0.9105:          16:          18:          17:      0.0013
    16:  180:C...S...(...:     -0.4835:     -0.8847:     -0.5473:          15:          11:           8:      0.0044
    17:  453:c...1...Cl..:     -1.6193:     -1.4202:     -0.9556:          13:          10:           9:      0.0026
    18:  524:[xyx6]......:     -0.3781:     -0.6871:     -0.3525:          12:           3:           7:      0.0087
    19:   99:=...(...(...:     -1.1126:     -1.0887:     -1.3431:          11:          11:           7:      0.0034
    20:  492:c...O...(...:     -1.5548:     -1.4866:     -1.2054:          11:           8:          11:      0.0020
    21:  196:F...........:     -0.9676:     -0.5513:     -0.2235:          10:           9:           6:      0.0034
    22:  299:O...(...O...:     -0.8725:     -0.3031:     -0.5572:          10:           7:          17:      0.0064
    23:  186:C...c...1...:     -1.7432:     -0.4411:     -1.1481:           9:           7:           6:      0.0028
    24:  537:n...(.......:     -0.7373:     -0.8362:     -0.4653:           9:           9:          16:      0.0047
    25:   12:(...F...(...:     -0.6428:     -1.2938:     -0.6692:           8:           8:           5:      0.0035
    26:  193:F...(.......:     -0.6175:     -0.3673:     -0.5613:           8:           9:           5:      0.0044
    27:  125:C...(...1...:     -0.8152:     -0.6021:     -0.0494:           7:           9:           6:      0.0033
    28:  518:[xyx0]......:     -1.4941:     -0.7949:     -0.5425:           7:           5:           5:      0.0024
     1:  131:C...........:      0.3237:      0.0071:     -0.0448:          77:          80:          88:      0.0011
     2:  123:C...(.......:      0.0791:      0.2097:     -0.0666:          76:          75:          88:      0.0013
     3:  300:O...........:     -0.2205:      0.3374:      0.2278:          73:          73:          74:      0.0004
     4:  532:[xyzyx0]....:      0.4641:      0.9395:     -0.0503:          70:          72:          68:      0.0007
     5:  500:c...c.......:      0.5584:     -0.0896:      0.0220:          67:          64:          56:      0.0012
     6:  291:O...(.......:      0.0569:     -0.3322:     -0.1862:          56:          65:          63:      0.0015
     7:  499:c...c...(...:      0.2446:     -0.0161:      0.0744:          50:          50:          45:      0.0010
     8:  505:c...c...c...:     -0.2906:     -0.1799:      0.1410:          48:          48:          47:      0.0004
     9:   11:(...C...(...:     -0.2653:     -0.0814:      0.1852:          45:          46:          56:      0.0018
    10:  130:C...(...C...:     -0.0196:     -0.1347:      0.3362:          37:          37:          51:      0.0026
    11:  162:C...C...(...:     -0.1301:      0.2104:      0.5216:          37:          44:          41:      0.0017
    12:  502:c...c...2...:     -0.0378:      1.3228:      0.6222:          36:          30:          23:      0.0031
    13:  176:C...O...(...:     -0.3385:     -0.0400:      0.1116:          30:          41:          45:      0.0030
    14:  365:S...(.......:      0.2278:      0.1480:     -0.3624:          27:          30:          23:      0.0022
    15:  290:O...(...(...:      0.4965:      0.0779:     -0.0685:          26:          25:          32:      0.0018
    16:  156:C...=.......:     -0.4886:     -0.1786:      0.2621:          24:          17:          28:      0.0034
    17:  439:c...(...Cl..:     -0.0552:     -0.0688:      0.0616:          22:          23:          23:      0.0007
    18:  435:c...(...C...:      0.0070:     -0.1258:      0.3842:          20:          22:          22:      0.0011
    19:  487:c...Cl......:      0.3434:     -1.1621:      0.1280:          19:          17:          23:      0.0020
    20:  107:=...C...(...:      1.2524:      0.1558:     -0.0421:          17:          13:          18:      0.0021
    21:  357:P...O.......:     -0.6861:      0.8582:      0.8121:          15:          16:          20:      0.0023
    22:   66:3...........:      0.0453:      0.1315:     -0.0222:          14:           9:          14:      0.0028
    23:  332:O...P...(...:      0.6513:     -0.0293:     -0.1597:          14:          16:          20:      0.0028
    24:  260:N...1.......:      1.2119:     -0.7035:      0.2210:          13:           5:           3:      0.0103
    25:  378:S...=...(...:      0.2132:     -0.0759:     -0.2144:          13:          18:          18:      0.0027
    26:   21:(...c...(...:      0.6596:      0.2431:     -0.2315:          12:          13:          10:      0.0022
    27:  423:[C@@H]......:      0.5174:      0.2800:     -0.1662:          11:           4:           8:      0.0064
    28:  546:n...1.......:     -0.0191:      0.7188:     -0.1261:          10:          13:          14:      0.0025
    29:  298:O...(...N...:     -0.0553:      0.0517:      0.0487:           9:          15:           7:      0.0061
    30:   37:1...N...(...:     -0.0882:      0.9635:      0.3549:           8:           3:           1:      0.0126
    31:  433:c...(...1...:     -0.0878:     -0.1344:      0.7862:           8:           4:           5:      0.0048
    32:  471:c...3.......:     -0.0084:      0.9061:      0.3324:           8:           5:           5:      0.0035
    33:  474:c...3...c...:      1.8895:     -0.0132:      0.9385:           8:           4:           4:      0.0053
    34:  140:C...1...=...:      0.6592:     -0.0523:      0.4194:           7:           4:           3:      0.0061
    35:  507:c...n...1...:      0.6972:     -0.4484:      0.3219:           7:          10:          14:      0.0051
    36:    1:#...........:         0.0:         0.0:         0.0:           6:           3:           3:      1.0000
    37:    2:(...(...(...:         0.0:         0.0:         0.0:           6:           6:           5:      1.0000
    38:  109:=...C...1...:         0.0:         0.0:         0.0:           6:           3:           3:      1.0000
    39:  120:C...#.......:         0.0:         0.0:         0.0:           6:           3:           3:      1.0000
    40:  147:C...3.......:         0.0:         0.0:         0.0:           6:           4:           7:      1.0000
    41:  160:C...=...C...:         0.0:         0.0:         0.0:           6:           2:           7:      1.0000
    42:  164:C...C...1...:         0.0:         0.0:         0.0:           6:           7:           2:      1.0000
    43:  179:C...O...C...:         0.0:         0.0:         0.0:           6:           4:           2:      1.0000
    44:  192:F...(...(...:         0.0:         0.0:         0.0:           6:           5:           3:      1.0000
    45:  194:F...(...C...:         0.0:         0.0:         0.0:           6:           4:           3:      1.0000
    46:  244:Cl..c...2...:         0.0:         0.0:         0.0:           6:           4:           7:      1.0000
    47:  247:N...#.......:         0.0:         0.0:         0.0:           6:           2:           1:      1.0000
    48:  248:N...#...C...:         0.0:         0.0:         0.0:           6:           2:           1:      1.0000
    49:  430:c...(...(...:         0.0:         0.0:         0.0:           6:           5:           6:      1.0000
    50:  451:c...1...C...:         0.0:         0.0:         0.0:           6:           5:           6:      1.0000
    51:  561:n...c...(...:         0.0:         0.0:         0.0:           6:           8:          11:      1.0000
     1:   10:(...C...#...:         0.0:         0.0:         0.0:           5:           0:           2:      1.0000
     2:   16:(...N...#...:         0.0:         0.0:         0.0:           5:           0:           1:      1.0000
     3:   30:1...(...(...:         0.0:         0.0:         0.0:           5:           6:           9:      1.0000
     4:   42:1...n...(...:         0.0:         0.0:         0.0:           5:           7:          10:      1.0000
     5:   43:2...(...(...:         0.0:         0.0:         0.0:           5:           0:           1:      1.0000
     6:   52:2...C...(...:         0.0:         0.0:         0.0:           5:           6:           2:      1.0000
     7:   62:3...(.......:         0.0:         0.0:         0.0:           5:           4:           9:      1.0000
     8:   77:3...c...(...:         0.0:         0.0:         0.0:           5:           2:           3:      1.0000
     9:  126:C...(...2...:         0.0:         0.0:         0.0:           5:           8:           6:      1.0000
    10:  261:N...1...C...:         0.0:         0.0:         0.0:           5:           1:           1:      1.0000
    11:  288:N...c...1...:         0.0:         0.0:         0.0:           5:           1:           2:      1.0000
    12:  307:O...2.......:         0.0:         0.0:         0.0:           5:           2:           2:      1.0000
    13:  395:S...P...(...:         0.0:         0.0:         0.0:           5:           3:           5:      1.0000
    14:  396:S...P.......:         0.0:         0.0:         0.0:           5:           3:           5:      1.0000
    15:  405:\...........:         0.0:         0.0:         0.0:           5:           4:          11:      1.0000
    16:  409:\...C.......:         0.0:         0.0:         0.0:           5:           3:          11:      1.0000
    17:  522:[xyx4]......:         0.0:         0.0:         0.0:           5:          14:          10:      1.0000
    18:  525:[xyx7]......:         0.0:         0.0:         0.0:           5:           4:           3:      1.0000
    19:  548:n...1...c...:         0.0:         0.0:         0.0:           5:          10:          14:      1.0000
    20:  551:n...2.......:         0.0:         0.0:         0.0:           5:           4:           6:      1.0000
    21:  563:n...c...1...:         0.0:         0.0:         0.0:           5:           4:           5:      1.0000
    22:  564:n...c...2...:         0.0:         0.0:         0.0:           5:           6:           5:      1.0000
    23:  568:n...c...n...:         0.0:         0.0:         0.0:           5:           5:           9:      1.0000
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