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:  528:[xyyx0].....:      2.1446:      0.6401:      1.5476:          78:          80:          83:      0.0006
     2:  131:C...........:      0.3979:      0.1890:      0.1887:          77:          80:          88:      0.0011
     3:  300:O...........:      0.7485:      0.5889:      0.4294:          73:          73:          74:      0.0004
     4:  444:c...........:      0.2731:      0.1987:      0.5268:          71:          70:          68:      0.0005
     5:  102:=...........:      0.5913:      0.1834:      0.4628:          68:          64:          68:      0.0002
     6:  449:c...1.......:      1.0434:      0.7420:      0.3201:          65:          66:          65:      0.0005
     7:  431:c...(.......:      0.0319:      0.5076:      0.0175:          60:          63:          61:      0.0008
     8:  317:O...=.......:      0.0382:      0.6213:      0.8764:          58:          52:          51:      0.0008
     9:  100:=...(.......:      0.3199:      0.2120:      0.4558:          55:          56:          58:      0.0006
    10:  256:N...........:      0.2768:      0.0784:      0.5595:          50:          43:          37:      0.0020
    11:  499:c...c...(...:      0.2924:      0.3674:      0.4446:          50:          50:          45:      0.0010
    12:  224:Cl..........:      0.2317:      0.2437:      0.2107:          47:          39:          48:      0.0013
    13:  163:C...C.......:      0.2865:      0.4214:      0.2318:          46:          53:          45:      0.0015
    14:  502:c...c...2...:      0.1811:      0.5351:      0.6817:          36:          30:          23:      0.0031
    15:  372:S...........:      0.6192:      0.4508:      0.6851:          32:          35:          31:      0.0012
    16:   31:1...(.......:      0.5425:      0.6413:      0.4939:          31:          31:          33:      0.0006
    17:  295:O...(...C...:      0.4854:      0.0841:      0.2490:          27:          32:          40:      0.0030
    18:  290:O...(...(...:      0.2639:      0.1265:      0.4430:          26:          25:          32:      0.0018
    19:  347:P...........:      0.7100:      1.0951:      0.1131:          23:          23:          32:      0.0027
    20:  341:P...(.......:      1.2746:      0.4999:      1.4151:          22:          23:          32:      0.0030
    21:  443:c...(...c...:      1.0435:      0.0617:      0.3824:          21:          27:          18:      0.0033
    22:  322:O...C...(...:      0.5756:      0.0624:      0.4544:          20:          22:          32:      0.0037
    23:  435:c...(...C...:      0.7788:      0.1255:      0.1642:          20:          22:          22:      0.0011
    24:  342:P...(...=...:      1.0579:      0.8616:      0.7282:          19:          20:          26:      0.0025
    25:  383:S...C.......:      0.6476:      0.8091:      0.6407:          19:          18:          16:      0.0011
    26:  487:c...Cl......:      1.1587:      0.9930:      0.5865:          19:          17:          23:      0.0020
    27:  122:C...(...(...:      0.8238:      0.8454:      0.2274:          17:          12:          20:      0.0034
    28:  520:[xyx2]......:      0.6064:      0.1151:      0.0915:          17:          15:          15:      0.0008
    29:  544:n...........:      0.1787:      0.4795:      0.2528:          17:          19:          22:      0.0021
    30:  229:Cl..1.......:      1.1703:      1.1904:      0.6406:          16:          11:          10:      0.0034
    31:  493:c...O.......:      0.9402:      0.4146:      0.4854:          16:          16:          18:      0.0010
    32:  562:n...c.......:      0.3469:      0.1938:      0.4706:          16:          19:          22:      0.0025
    33:  180:C...S...(...:      0.1255:      0.5004:      0.4816:          15:          11:           8:      0.0044
    34:  357:P...O.......:      1.3145:      0.3665:      0.9318:          15:          16:          20:      0.0023
    35:  119:=...S...(...:      1.2111:      0.3025:      0.3675:          14:          19:          18:      0.0026
    36:  170:C...N...(...:      0.7067:      1.0058:      0.0354:          14:          19:          20:      0.0026
    37:  378:S...=...(...:      0.5723:      0.3624:      0.4357:          13:          18:          18:      0.0027
    38:  440:c...(...N...:      2.0278:      0.9123:      1.7101:          13:           7:          13:      0.0039
    39:   21:(...c...(...:      0.5247:      0.0711:      0.6417:          12:          13:          10:      0.0022
    40:  168:C...C...C...:      0.2225:      0.0760:      0.3737:          12:          16:           7:      0.0061
    41:  276:N...C...(...:      1.4414:      1.0519:      1.7276:          12:           7:          10:      0.0034
    42:  338:O...c...1...:      1.2605:      2.0902:      1.9331:          12:          12:          16:      0.0024
    43:  529:[xyyx1].....:      2.7573:      1.2008:      2.2976:          12:           5:           7:      0.0061
    44:  243:Cl..c...1...:      1.3523:      1.1875:      1.8305:          11:          13:          16:      0.0029
    45:  321:O...=...C...:      1.6559:      1.4773:      0.5881:          11:          10:           9:      0.0013
    46:  368:S...(...C...:      1.0072:      0.6385:      0.4825:          11:          10:           8:      0.0021
    47:  458:c...2...(...:      0.4188:      0.5216:      0.5876:          11:           9:           7:      0.0031
    48:  221:Cl..(...C...:      0.2047:      0.1945:      0.1164:          10:          13:          11:      0.0024
    49:  523:[xyx5]......:      0.4743:      0.1101:      0.8991:          10:           9:          14:      0.0032
    50:  425:[C@H].......:      0.4792:      0.4964:      0.8038:           9:           2:           7:      0.0083
    51:   35:1...C...(...:      1.8652:      1.6980:      2.0920:           8:          11:          10:      0.0027
    52:   36:1...Cl..(...:      1.4672:      0.3146:      1.0271:           8:           3:           6:      0.0062
    53:   37:1...N...(...:      1.1403:      0.4253:      0.7277:           8:           3:           1:      0.0126
    54:  433:c...(...1...:      1.1442:      1.0682:      1.9209:           8:           4:           5:      0.0048
    55:  471:c...3.......:      0.2189:      0.2309:      0.4835:           8:           5:           5:      0.0035
    56:  503:c...c...3...:      0.6064:      1.2635:      1.9107:           8:           4:           4:      0.0053
    57:  125:C...(...1...:      0.6527:      0.4218:      1.0525:           7:           9:           6:      0.0033
    58:  213:Cl..(...(...:      0.5857:      0.4779:      0.3374:           7:           8:           5:      0.0036
    59:  236:Cl..C.......:      1.7306:      1.1065:      1.6013:           7:           8:           8:      0.0014
    60:  367:S...(...=...:      1.5196:      2.2751:      1.9034:           7:           8:           0:      1.0000
    61:  427:[N+]........:      1.4498:      0.8795:      0.9788:           7:           6:           9:      0.0028
    62:  428:[O-]........:      0.5879:      1.4617:      0.9274:           7:           6:           9:      0.0028
    63:  489:c...N.......:      1.7668:      0.9627:      1.8435:           7:           2:           3:      0.0088
    64:  540:n...(...C...:      0.9111:      0.5092:      0.3809:           7:           7:          11:      0.0037
    65:  109:=...C...1...:      1.1974:      1.7348:      3.1225:           6:           3:           3:      0.0053
    66:  160:C...=...C...:      0.1796:      0.3021:      0.2360:           6:           2:           7:      0.0073
    67:  164:C...C...1...:      1.4525:      1.0344:      2.0796:           6:           7:           2:      0.0078
    68:  179:C...O...C...:      2.2579:      1.8777:      0.8007:           6:           4:           2:      0.0072
    69:  192:F...(...(...:      0.8141:      0.7858:      0.7943:           6:           5:           3:      0.0046
    70:  194:F...(...C...:      2.5859:      0.6132:      0.9872:           6:           4:           3:      0.0049
    71:  244:Cl..c...2...:      0.7984:      1.3191:      0.7003:           6:           4:           7:      0.0037
    72:  247:N...#.......:      2.1728:      2.7214:      0.7392:           6:           2:           1:      0.0120
    73:  248:N...#...C...:      0.8778:      1.7916:      2.1701:           6:           2:           1:      0.0120
    74:   30:1...(...(...:      1.6864:      2.0432:      1.7183:           5:           6:           9:      0.0046
    75:   52:2...C...(...:      1.0103:      0.0374:      0.6710:           5:           6:           2:      0.0072
    76:   62:3...(.......:      1.1188:      0.8428:      1.2149:           5:           4:           9:      0.0060
    77:  409:\...C.......:      1.5790:      2.0544:      1.5811:           5:           3:          11:      0.0092
    78:  522:[xyx4]......:      1.3508:      1.2470:      1.4342:           5:          14:          10:      0.0073
    79:  548:n...1...c...:      3.4579:      1.7105:      1.8298:           5:          10:          14:      0.0070
    80:  563:n...c...1...:      1.4445:      0.4746:      1.5609:           5:           4:           5:      0.0014
    81:  564:n...c...2...:      0.3120:      0.4023:      0.6595:           5:           6:           5:      0.0018
     1:  532:[xyzyx0]....:     -0.1875:     -0.9366:     -0.2218:          70:          72:          68:      0.0007
     2:  457:c...1...c...:     -0.7865:     -1.4302:     -0.8373:          58:          56:          51:      0.0009
     3:  469:c...2...c...:     -0.8056:     -0.2927:     -1.1082:          34:          31:          20:      0.0035
     4:  176:C...O...(...:     -0.8393:     -0.2989:     -0.3994:          30:          41:          45:      0.0030
     5:  138:C...1.......:     -0.2905:     -0.8032:     -0.7754:          22:          16:          17:      0.0020
     6:   57:2...c...(...:     -0.0183:     -0.1809:     -0.7791:          19:          19:          10:      0.0045
     7:  448:c...1...(...:     -1.3677:     -1.0934:     -1.3221:          19:          25:          19:      0.0026
     8:  441:c...(...O...:     -0.1074:     -0.4177:     -0.0209:          18:          20:           8:      0.0061
     9:  521:[xyx3]......:     -0.6857:     -0.5750:     -0.5128:          16:          18:          17:      0.0013
    10:  453:c...1...Cl..:     -0.8633:     -0.8809:     -0.4807:          13:          10:           9:      0.0026
    11:   99:=...(...(...:     -1.6730:     -1.4564:     -2.6295:          11:          11:           7:      0.0034
    12:  492:c...O...(...:     -1.4324:     -0.7780:     -0.0164:          11:           8:          11:      0.0020
    13:  196:F...........:     -0.5510:     -0.1971:     -0.3886:          10:           9:           6:      0.0034
    14:  299:O...(...O...:     -0.2550:     -0.3689:     -0.1757:          10:           7:          17:      0.0064
    15:  537:n...(.......:     -0.5216:     -0.3095:     -0.4804:           9:           9:          16:      0.0047
    16:   12:(...F...(...:     -0.5667:     -0.4901:     -0.2960:           8:           8:           5:      0.0035
    17:  193:F...(.......:     -0.3175:     -0.3205:     -0.3394:           8:           9:           5:      0.0044
    18:  140:C...1...=...:     -0.8880:     -1.3631:     -1.8558:           7:           4:           3:      0.0061
    19:  507:c...n...1...:     -2.0663:     -2.0001:     -2.1926:           7:          10:          14:      0.0051
    20:  518:[xyx0]......:     -0.8751:     -0.9552:     -1.0037:           7:           5:           5:      0.0024
    21:  147:C...3.......:     -2.4753:     -1.4853:     -1.6309:           6:           4:           7:      0.0037
    22:  451:c...1...C...:     -2.3466:     -1.1439:     -1.0953:           6:           5:           6:      0.0011
    23:   10:(...C...#...:     -3.8570:     -3.0334:     -2.7962:           5:           0:           2:      0.0155
    24:   16:(...N...#...:     -2.7357:     -2.7429:     -4.4075:           5:           0:           1:      0.0181
    25:   77:3...c...(...:     -1.0032:     -1.2765:     -1.6695:           5:           2:           3:      0.0063
    26:  126:C...(...2...:     -0.5377:     -0.5688:     -1.3734:           5:           8:           6:      0.0040
    27:  261:N...1...C...:     -1.3494:     -0.8703:     -1.4811:           5:           1:           1:      0.0124
    28:  307:O...2.......:     -1.5834:     -1.0240:     -1.0137:           5:           2:           2:      0.0071
    29:  405:\...........:     -2.7571:     -2.3649:     -2.6006:           5:           4:          11:      0.0076
    30:  551:n...2.......:     -0.4392:     -1.3745:     -1.1825:           5:           4:           6:      0.0028
     1:    4:(...........:      0.0791:     -0.1062:      0.1003:          90:          85:          90:      0.0002
     2:   33:1...........:      0.2382:      0.4416:     -0.0314:          84:          78:          78:      0.0004
     3:  123:C...(.......:     -0.0303:      0.1056:     -0.1025:          76:          75:          88:      0.0013
     4:  500:c...c.......:      0.9729:      0.1136:     -0.0954:          67:          64:          56:      0.0012
     5:  291:O...(.......:     -0.0007:      0.0905:     -0.3379:          56:          65:          63:      0.0015
     6:    3:(...(.......:      0.3051:     -0.3137:      0.3643:          54:          47:          59:      0.0014
     7:  501:c...c...1...:     -0.2420:     -0.0198:      0.9535:          50:          53:          48:      0.0010
     8:   46:2...........:      0.1376:      0.6681:     -0.4982:          48:          44:          38:      0.0015
     9:  505:c...c...c...:     -0.3046:      0.2748:     -0.0745:          48:          48:          47:      0.0004
    10:   11:(...C...(...:     -0.4634:     -0.1483:      0.2723:          45:          46:          56:      0.0018
    11:  316:O...=...(...:      0.2848:      0.4238:     -0.4812:          44:          41:          42:      0.0002
    12:  323:O...C.......:     -0.3539:     -0.0879:      0.4024:          42:          49:          57:      0.0024
    13:  117:=...O...(...:      0.1084:     -0.8109:     -0.1227:          41:          41:          40:      0.0004
    14:  250:N...(.......:     -0.1763:      0.3959:      0.6547:          40:          37:          34:      0.0010
    15:  459:c...2.......:      0.5094:     -0.0028:      1.2269:          39:          34:          28:      0.0022
    16:  130:C...(...C...:      0.2585:     -0.1566:     -0.0939:          37:          37:          51:      0.0026
    17:  162:C...C...(...:     -0.2108:     -0.1004:      0.0435:          37:          44:          41:      0.0017
    18:  214:Cl..(.......:     -0.0023:      0.2320:      0.2091:          34:          33:          36:      0.0006
    19:   15:(...Cl..(...:      0.3615:     -0.0382:     -0.2056:          31:          30:          33:      0.0006
    20:  129:C...(...=...:     -0.4704:      0.2391:     -0.0090:          30:          29:          37:      0.0018
    21:   40:1...c...(...:     -0.1584:     -0.0246:      0.6065:          27:          28:          20:      0.0027
    22:  365:S...(.......:     -0.0726:     -0.0042:      0.0493:          27:          30:          23:      0.0022
    23:  156:C...=.......:      0.0838:     -0.5359:     -0.4150:          24:          17:          28:      0.0034
    24:  327:O...C...C...:      0.1581:     -0.2790:      0.0876:          24:          29:          23:      0.0020
    25:  253:N...(...C...:      0.3108:     -0.1126:     -0.0331:          23:          25:          17:      0.0030
    26:  439:c...(...Cl..:      0.3787:     -0.0918:      0.1486:          22:          23:          23:      0.0007
    27:  277:N...C.......:      0.3385:     -0.1880:      0.1153:          20:          21:          21:      0.0008
    28:  533:[xyzyx1]....:      0.7981:     -0.1434:      0.5619:          20:          12:          15:      0.0034
    29:   44:2...(.......:     -0.7726:     -0.6103:      0.0455:          17:          13:          16:      0.0015
    30:  107:=...C...(...:     -0.8672:     -0.2680:      0.2742:          17:          13:          18:      0.0021
    31:  379:S...=.......:     -0.1937:      0.0476:      0.1097:          16:          20:          21:      0.0021
    32:  519:[xyx1]......:      0.4809:     -0.0611:     -0.0378:          16:          16:          11:      0.0029
    33:   66:3...........:      0.4128:     -0.4454:     -0.0608:          14:           9:          14:      0.0028
    34:  143:C...2.......:      0.1649:     -0.1997:      0.5393:          14:          17:          12:      0.0029
    35:  332:O...P...(...:     -1.7292:      0.6184:     -0.9191:          14:          16:          20:      0.0028
    36:  364:S...(...(...:      0.3204:      0.2176:     -0.1539:          14:          19:          19:      0.0025
    37:  260:N...1.......:      0.5866:      0.6863:     -0.2211:          13:           5:           3:      0.0103
    38:  480:c...C.......:     -0.6628:      0.4330:      0.6978:          13:           8:           7:      0.0045
    39:   17:(...N...(...:      1.5681:      0.5242:     -0.1659:          12:          14:          12:      0.0016
    40:  524:[xyx6]......:     -0.0668:      0.0834:     -0.1369:          12:           3:           7:      0.0087
    41:  423:[C@@H]......:      0.0003:     -0.4855:     -0.2763:          11:           4:           8:      0.0064
    42:  546:n...1.......:     -0.0579:     -0.1842:      0.3323:          10:          13:          14:      0.0025
    43:  186:C...c...1...:      0.3887:     -1.2787:     -0.5455:           9:           7:           6:      0.0028
    44:  298:O...(...N...:     -0.2317:      0.3775:     -0.0800:           9:          15:           7:      0.0061
    45:  511:c...n...c...:      0.6558:      0.8382:     -1.0726:           9:           6:           9:      0.0026
    46:  356:P...O...(...:     -0.0618:      0.6768:      0.9753:           8:          10:           7:      0.0030
    47:  386:S...C...C...:      0.6134:     -0.3960:      0.5829:           8:           9:           4:      0.0056
    48:  474:c...3...c...:      0.3231:      0.5561:     -1.0350:           8:           4:           4:      0.0053
    49:  104:=...1.......:     -0.2947:      0.5285:      0.7452:           7:           4:           3:      0.0061
    50:  360:P...O...C...:      0.1858:     -0.3625:     -0.4456:           7:           6:           7:      0.0009
    51:  454:c...1...N...:     -0.8659:      0.1929:     -0.3945:           7:           2:           0:      1.0000
    52:    1:#...........:      2.1831:     -0.9208:      1.5058:           6:           3:           3:      0.0053
    53:    2:(...(...(...:     -1.5966:     -1.1548:      0.0789:           6:           6:           5:      0.0016
    54:  120:C...#.......:     -0.9555:      0.1577:     -0.1211:           6:           3:           3:      0.0053
    55:  430:c...(...(...:     -0.2470:      0.2915:     -0.8060:           6:           5:           6:      0.0011
    56:  561:n...c...(...:     -0.1034:     -0.1041:      0.1684:           6:           8:          11:      0.0046
    57:   42:1...n...(...:     -0.1855:      0.0561:      0.3902:           5:           7:          10:      0.0052
    58:   43:2...(...(...:     -1.0894:      0.2338:     -0.8788:           5:           0:           1:      0.0181
    59:  288:N...c...1...:     -0.0429:      0.7974:      0.4130:           5:           1:           2:      0.0107
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