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...........:      0.3261:      0.6589:      0.4028:          84:          78:          78:      0.0004
     2:  528:[xyyx0].....:      0.9587:      1.0575:      0.6330:          78:          80:          83:      0.0006
     3:  131:C...........:      0.1434:      0.2454:      0.0631:          77:          80:          88:      0.0011
     4:  123:C...(.......:      0.0039:      0.0115:      0.2671:          76:          75:          88:      0.0013
     5:  300:O...........:      0.4555:      0.6584:      0.3752:          73:          73:          74:      0.0004
     6:  444:c...........:      0.7291:      0.1100:      0.3281:          71:          70:          68:      0.0005
     7:  102:=...........:      0.8385:      0.0718:      0.5417:          68:          64:          68:      0.0002
     8:  449:c...1.......:      0.4931:      0.5411:      0.3156:          65:          66:          65:      0.0005
     9:  431:c...(.......:      0.4692:      0.5777:      0.3289:          60:          63:          61:      0.0008
    10:  317:O...=.......:      0.4905:      0.7405:      0.0966:          58:          52:          51:      0.0008
    11:  256:N...........:      0.0844:      0.7232:      0.0971:          50:          43:          37:      0.0020
    12:  499:c...c...(...:      0.6182:      0.2049:      0.1386:          50:          50:          45:      0.0010
    13:  501:c...c...1...:      0.3524:      0.6168:      0.0397:          50:          53:          48:      0.0010
    14:  323:O...C.......:      0.7258:      0.1880:      0.0565:          42:          49:          57:      0.0024
    15:  372:S...........:      0.6224:      0.6688:      0.1098:          32:          35:          31:      0.0012
    16:   15:(...Cl..(...:      0.5843:      0.3057:      0.6090:          31:          30:          33:      0.0006
    17:   31:1...(.......:      0.8267:      0.9231:      0.8046:          31:          31:          33:      0.0006
    18:  295:O...(...C...:      0.2161:      0.0476:      0.2892:          27:          32:          40:      0.0030
    19:  327:O...C...C...:      0.0598:      0.1949:      0.3230:          24:          29:          23:      0.0020
    20:  253:N...(...C...:      0.1023:      0.0033:      0.1465:          23:          25:          17:      0.0030
    21:  347:P...........:      0.7569:      1.0349:      0.8673:          23:          23:          32:      0.0027
    22:  341:P...(.......:      1.9385:      1.5399:      1.1101:          22:          23:          32:      0.0030
    23:  322:O...C...(...:      0.2080:      0.4954:      0.4223:          20:          22:          32:      0.0037
    24:  383:S...C.......:      1.4131:      0.8868:      1.4728:          19:          18:          16:      0.0011
    25:  487:c...Cl......:      0.5207:      0.3778:      0.4291:          19:          17:          23:      0.0020
    26:   44:2...(.......:      0.7925:      0.3601:      0.0955:          17:          13:          16:      0.0015
    27:  122:C...(...(...:      0.7061:      0.7136:      0.5493:          17:          12:          20:      0.0034
    28:  520:[xyx2]......:      1.0943:      0.7953:      0.4218:          17:          15:          15:      0.0008
    29:  544:n...........:      0.4870:      0.1153:      0.0452:          17:          19:          22:      0.0021
    30:  229:Cl..1.......:      0.8142:      0.9953:      1.4008:          16:          11:          10:      0.0034
    31:  493:c...O.......:      0.1283:      0.8131:      0.3737:          16:          16:          18:      0.0010
    32:  519:[xyx1]......:      0.9445:      0.6757:      0.0373:          16:          16:          11:      0.0029
    33:  562:n...c.......:      0.1957:      0.0602:      0.2676:          16:          19:          22:      0.0025
    34:  119:=...S...(...:      0.2451:      0.6391:      0.6359:          14:          19:          18:      0.0026
    35:  170:C...N...(...:      2.1765:      1.7913:      1.0461:          14:          19:          20:      0.0026
    36:  364:S...(...(...:      0.3093:      1.1025:      0.3263:          14:          19:          19:      0.0025
    37:  260:N...1.......:      0.0714:      0.6014:      0.2069:          13:           5:           3:      0.0103
    38:  378:S...=...(...:      1.6597:      1.7818:      0.6381:          13:          18:          18:      0.0027
    39:  440:c...(...N...:      0.6337:      0.4397:      0.9535:          13:           7:          13:      0.0039
    40:   17:(...N...(...:      0.7962:      2.1047:      0.2971:          12:          14:          12:      0.0016
    41:  168:C...C...C...:      0.5750:      0.2196:      0.4571:          12:          16:           7:      0.0061
    42:  276:N...C...(...:      1.5493:      1.6846:      0.9638:          12:           7:          10:      0.0034
    43:  338:O...c...1...:      2.2089:      1.5188:      1.1215:          12:          12:          16:      0.0024
    44:  529:[xyyx1].....:      1.9052:      1.9273:      1.3815:          12:           5:           7:      0.0061
    45:  243:Cl..c...1...:      1.7388:      2.6640:      1.4649:          11:          13:          16:      0.0029
    46:  321:O...=...C...:      1.0888:      1.3437:      0.5743:          11:          10:           9:      0.0013
    47:  368:S...(...C...:      2.0207:      1.8530:      0.6202:          11:          10:           8:      0.0021
    48:  299:O...(...O...:      0.3092:      0.0569:      0.1791:          10:           7:          17:      0.0064
    49:  523:[xyx5]......:      1.9188:      1.5660:      1.1954:          10:           9:          14:      0.0032
    50:  511:c...n...c...:      0.3569:      0.9746:      0.1366:           9:           6:           9:      0.0026
    51:   35:1...C...(...:      1.1849:      1.5113:      0.0284:           8:          11:          10:      0.0027
    52:   36:1...Cl..(...:      1.1658:      0.7572:      0.9548:           8:           3:           6:      0.0062
    53:   37:1...N...(...:      0.9162:      1.4071:      0.2646:           8:           3:           1:      0.0126
    54:  356:P...O...(...:      1.6014:      0.1515:      0.4060:           8:          10:           7:      0.0030
    55:  386:S...C...C...:      1.0166:      0.3157:      0.3984:           8:           9:           4:      0.0056
    56:  433:c...(...1...:      0.9876:      0.6219:      0.2661:           8:           4:           5:      0.0048
    57:  474:c...3...c...:      1.0123:      0.6699:      1.4173:           8:           4:           4:      0.0053
    58:  503:c...c...3...:      1.4913:      0.3471:      0.3688:           8:           4:           4:      0.0053
    59:  104:=...1.......:      0.5541:      0.3401:      1.0986:           7:           4:           3:      0.0061
    60:  125:C...(...1...:      0.6746:      1.3093:      0.5112:           7:           9:           6:      0.0033
    61:  213:Cl..(...(...:      0.9655:      0.6554:      0.4750:           7:           8:           5:      0.0036
    62:  236:Cl..C.......:      1.4095:      2.1420:      1.4511:           7:           8:           8:      0.0014
    63:  367:S...(...=...:      3.0127:      2.7098:      2.4017:           7:           8:           0:      1.0000
    64:  427:[N+]........:      0.9873:      2.0316:      1.2193:           7:           6:           9:      0.0028
    65:  428:[O-]........:      1.2606:      1.5730:      1.2397:           7:           6:           9:      0.0028
    66:  489:c...N.......:      0.8648:      0.9735:      1.5648:           7:           2:           3:      0.0088
    67:  540:n...(...C...:      0.3533:      0.8366:      0.5309:           7:           7:          11:      0.0037
    68:  109:=...C...1...:      1.1829:      0.4479:      1.0679:           6:           3:           3:      0.0053
    69:  120:C...#.......:      0.3278:      0.4686:      0.4084:           6:           3:           3:      0.0053
    70:  164:C...C...1...:      1.2439:      0.2057:      0.5565:           6:           7:           2:      0.0078
    71:  179:C...O...C...:      1.9223:      1.9914:      1.5865:           6:           4:           2:      0.0072
    72:  194:F...(...C...:      3.3739:      0.7214:      0.4155:           6:           4:           3:      0.0049
    73:  247:N...#.......:      2.1550:      1.6538:      2.4963:           6:           2:           1:      0.0120
    74:  248:N...#...C...:      1.8067:      1.6745:      1.1729:           6:           2:           1:      0.0120
    75:   52:2...C...(...:      0.2935:      0.6285:      0.1898:           5:           6:           2:      0.0072
    76:   62:3...(.......:      1.2499:      1.3000:      1.0067:           5:           4:           9:      0.0060
    77:  261:N...1...C...:      0.0519:      0.7015:      0.6137:           5:           1:           1:      0.0124
    78:  288:N...c...1...:      2.0171:      2.0817:      0.2661:           5:           1:           2:      0.0107
    79:  409:\...C.......:      1.7902:      1.9206:      1.3131:           5:           3:          11:      0.0092
    80:  522:[xyx4]......:      1.4980:      1.4692:      0.8222:           5:          14:          10:      0.0073
    81:  525:[xyx7]......:      1.4006:      1.6549:      1.8000:           5:           4:           3:      0.0035
    82:  548:n...1...c...:      2.3375:      1.9376:      2.2361:           5:          10:          14:      0.0070
    83:  563:n...c...1...:      1.7103:      2.2353:      1.5123:           5:           4:           5:      0.0014
    84:  564:n...c...2...:      0.7381:      0.0051:      0.5808:           5:           6:           5:      0.0018
    85:  568:n...c...n...:      1.1898:      2.3901:      1.2985:           5:           5:           9:      0.0048
    86:  133:C.../.......:      2.3376:      2.6126:      2.3036:           4:           1:          10:      0.0133
    87:  145:C...2...C...:      1.5754:      2.1760:      2.9869:           4:           3:           2:      0.0047
    88:  157:C...=...1...:      1.6247:      1.3774:      0.1855:           4:           2:           2:      0.0053
    89:  171:C...N...1...:      3.4835:      1.2158:      2.0465:           4:           2:           1:      0.0092
    90:  215:Cl..(...1...:      2.8148:      1.4286:      1.0809:           4:           1:           5:      0.0088
    91:  292:O...(...1...:      1.8141:      1.3976:      1.3970:           4:           3:           2:      0.0047
    92:  352:P...=.......:      1.0282:      1.4122:      1.4343:           4:           3:           6:      0.0050
    93:  408:\...C...(...:      1.3174:      0.6182:      0.6039:           4:           3:           7:      0.0062
    94:  436:c...(...F...:      0.7796:      0.6764:      0.1932:           4:           5:           3:      0.0040
    95:  468:c...2...O...:      2.5654:      3.4851:      3.3872:           4:           1:           2:      0.0091
    96:  488:c...N...(...:      0.8649:      2.0734:      1.1886:           4:           1:           0:      1.0000
    97:  552:n...2...c...:      1.4721:      0.8103:      0.5901:           4:           3:           6:      0.0050
     1:  532:[xyzyx0]....:     -0.4652:     -0.4028:     -0.1190:          70:          72:          68:      0.0007
     2:    3:(...(.......:     -0.2236:     -0.9225:     -0.2484:          54:          47:          59:      0.0014
     3:  176:C...O...(...:     -0.2822:     -0.7821:     -0.3898:          30:          41:          45:      0.0030
     4:  138:C...1.......:     -0.9220:     -0.8173:     -0.3278:          22:          16:          17:      0.0020
     5:   57:2...c...(...:     -0.5972:     -0.5576:     -0.1031:          19:          19:          10:      0.0045
     6:  448:c...1...(...:     -1.7753:     -1.6550:     -1.1501:          19:          25:          19:      0.0026
     7:  441:c...(...O...:     -0.9213:     -0.6951:     -0.0287:          18:          20:           8:      0.0061
     8:  379:S...=.......:     -0.5371:     -0.4243:     -0.1248:          16:          20:          21:      0.0021
     9:   66:3...........:     -0.3843:     -0.4443:     -0.4935:          14:           9:          14:      0.0028
    10:  524:[xyx6]......:     -0.4778:     -0.4776:     -0.1993:          12:           3:           7:      0.0087
    11:   99:=...(...(...:     -1.3369:     -1.0835:     -1.2448:          11:          11:           7:      0.0034
    12:  458:c...2...(...:     -0.2096:     -0.5333:     -0.1540:          11:           9:           7:      0.0031
    13:  492:c...O...(...:     -1.7879:     -1.5815:     -1.1792:          11:           8:          11:      0.0020
    14:  196:F...........:     -0.4129:     -0.4636:     -0.3788:          10:           9:           6:      0.0034
    15:  186:C...c...1...:     -1.0166:     -1.1558:     -1.0303:           9:           7:           6:      0.0028
    16:  298:O...(...N...:     -0.3238:     -0.9817:     -0.4983:           9:          15:           7:      0.0061
    17:  537:n...(.......:     -0.6823:     -0.3675:     -0.0685:           9:           9:          16:      0.0047
    18:   12:(...F...(...:     -0.4434:     -0.3678:     -0.7289:           8:           8:           5:      0.0035
    19:  193:F...(.......:     -0.5522:     -0.4129:     -0.2390:           8:           9:           5:      0.0044
    20:  140:C...1...=...:     -0.7846:     -0.0570:     -0.3931:           7:           4:           3:      0.0061
    21:  454:c...1...N...:     -0.3520:     -1.0171:     -1.1840:           7:           2:           0:      1.0000
    22:  507:c...n...1...:     -1.8013:     -1.5646:     -1.0224:           7:          10:          14:      0.0051
    23:    2:(...(...(...:     -0.7908:     -0.4210:     -0.5921:           6:           6:           5:      0.0016
    24:  147:C...3.......:     -1.2418:     -1.4307:     -0.8645:           6:           4:           7:      0.0037
    25:  430:c...(...(...:     -0.3721:     -0.3769:     -0.2890:           6:           5:           6:      0.0011
    26:  451:c...1...C...:     -0.7315:     -0.9530:     -0.2687:           6:           5:           6:      0.0011
    27:   10:(...C...#...:     -3.2146:     -2.5408:     -3.1164:           5:           0:           2:      0.0155
    28:   16:(...N...#...:     -3.0028:     -2.4793:     -2.5470:           5:           0:           1:      0.0181
    29:   77:3...c...(...:     -0.8138:     -1.1989:     -0.5144:           5:           2:           3:      0.0063
    30:  126:C...(...2...:     -1.6227:     -0.7661:     -0.4728:           5:           8:           6:      0.0040
    31:  307:O...2.......:     -1.5108:     -2.0023:     -1.2279:           5:           2:           2:      0.0071
    32:  395:S...P...(...:     -0.9425:     -0.8329:     -2.1792:           5:           3:           5:      0.0032
    33:  405:\...........:     -3.0157:     -2.2548:     -2.2290:           5:           4:          11:      0.0076
    34:  551:n...2.......:     -1.5348:     -1.0913:     -0.4486:           5:           4:           6:      0.0028
    35:   81:4...........:     -0.9507:     -0.9229:     -0.5403:           4:           2:           2:      0.0053
    36:  177:C...O...1...:     -2.8015:     -1.4841:     -1.7234:           4:           0:           0:      1.0000
    37:  195:F...(...F...:     -2.2732:     -2.7190:     -1.2240:           4:           2:           2:      0.0053
    38:  271:N...=.......:     -0.6503:     -1.0646:     -0.5800:           4:           9:           5:      0.0067
    39:  434:c...(...2...:     -2.6437:     -1.5298:     -0.6495:           4:           1:           1:      0.0108
    40:  567:n...c...c...:     -1.3140:     -1.1204:     -0.9343:           4:           1:           1:      0.0108
     1:    4:(...........:     -0.0825:      0.0766:      0.1017:          90:          85:          90:      0.0002
     2:  500:c...c.......:     -0.1616:      0.7465:      0.3036:          67:          64:          56:      0.0012
     3:  457:c...1...c...:     -0.4785:     -0.6754:      0.0018:          58:          56:          51:      0.0009
     4:  291:O...(.......:     -0.0087:      0.1286:     -0.2463:          56:          65:          63:      0.0015
     5:  100:=...(.......:      1.1775:     -0.3494:      0.0632:          55:          56:          58:      0.0006
     6:   46:2...........:      0.7229:      0.9414:     -0.2151:          48:          44:          38:      0.0015
     7:  505:c...c...c...:      0.2316:     -0.1837:      0.0608:          48:          48:          47:      0.0004
     8:  224:Cl..........:      0.5992:     -0.0997:     -0.2122:          47:          39:          48:      0.0013
     9:  163:C...C.......:     -0.0658:      0.3440:      0.0687:          46:          53:          45:      0.0015
    10:   11:(...C...(...:      0.5095:     -0.2292:     -0.4533:          45:          46:          56:      0.0018
    11:  316:O...=...(...:     -0.2086:      0.7588:      0.5872:          44:          41:          42:      0.0002
    12:  117:=...O...(...:      0.0355:     -0.2549:      0.1502:          41:          41:          40:      0.0004
    13:  250:N...(.......:      0.3010:     -0.1081:      0.4871:          40:          37:          34:      0.0010
    14:  459:c...2.......:     -0.0358:      1.1981:      0.4463:          39:          34:          28:      0.0022
    15:  130:C...(...C...:     -0.1476:      0.2135:     -0.1835:          37:          37:          51:      0.0026
    16:  162:C...C...(...:      0.4254:     -0.2491:     -0.0418:          37:          44:          41:      0.0017
    17:  502:c...c...2...:      0.2661:     -0.3733:      0.4438:          36:          30:          23:      0.0031
    18:  214:Cl..(.......:     -0.2994:      0.4790:      0.2129:          34:          33:          36:      0.0006
    19:  469:c...2...c...:      1.0405:     -0.9645:     -0.3637:          34:          31:          20:      0.0035
    20:  129:C...(...=...:     -0.7414:      0.0131:     -0.2261:          30:          29:          37:      0.0018
    21:   40:1...c...(...:      0.5815:      0.5995:     -0.2789:          27:          28:          20:      0.0027
    22:  365:S...(.......:     -0.9535:     -0.2652:      0.2581:          27:          30:          23:      0.0022
    23:  290:O...(...(...:      0.1008:      1.1160:     -0.0666:          26:          25:          32:      0.0018
    24:  156:C...=.......:      0.0238:     -0.5161:      0.3044:          24:          17:          28:      0.0034
    25:  439:c...(...Cl..:     -0.1743:     -0.2729:      0.0316:          22:          23:          23:      0.0007
    26:  443:c...(...c...:     -0.2064:      0.1215:      0.1695:          21:          27:          18:      0.0033
    27:  277:N...C.......:     -0.1736:      0.0222:     -0.1806:          20:          21:          21:      0.0008
    28:  435:c...(...C...:     -0.5003:      0.1059:      0.2475:          20:          22:          22:      0.0011
    29:  533:[xyzyx1]....:     -0.0790:      0.4203:     -0.0504:          20:          12:          15:      0.0034
    30:  342:P...(...=...:      0.7140:     -0.4414:      0.7371:          19:          20:          26:      0.0025
    31:  107:=...C...(...:      0.5247:      0.1629:     -0.1080:          17:          13:          18:      0.0021
    32:  521:[xyx3]......:     -0.0747:      0.1329:     -0.1796:          16:          18:          17:      0.0013
    33:  180:C...S...(...:      0.4903:      0.4521:     -0.0566:          15:          11:           8:      0.0044
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