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].....:      0.8462:      1.2689:      2.3598:          78:          80:          83:      0.0006
     2:  131:C...........:      0.3529:      0.2096:      0.2361:          77:          80:          88:      0.0011
     3:  300:O...........:      0.2143:      0.1044:      0.7474:          73:          73:          74:      0.0004
     4:  444:c...........:      0.8562:      0.3294:      0.4395:          71:          70:          68:      0.0005
     5:  102:=...........:      0.5746:      0.0745:      0.1201:          68:          64:          68:      0.0002
     6:  449:c...1.......:      0.2334:      0.5836:      0.1253:          65:          66:          65:      0.0005
     7:  317:O...=.......:      0.5429:      0.6983:      0.6824:          58:          52:          51:      0.0008
     8:  256:N...........:      0.0581:      0.4199:      0.2711:          50:          43:          37:      0.0020
     9:  501:c...c...1...:      0.1236:      0.1489:      1.0254:          50:          53:          48:      0.0010
    10:   46:2...........:      0.4997:      0.7141:      0.3216:          48:          44:          38:      0.0015
    11:  224:Cl..........:      0.2145:      0.3772:      0.0839:          47:          39:          48:      0.0013
    12:  163:C...C.......:      0.1590:      0.3587:      0.9294:          46:          53:          45:      0.0015
    13:  214:Cl..(.......:      0.2144:      0.0240:      0.2698:          34:          33:          36:      0.0006
    14:  372:S...........:      0.3822:      0.4524:      0.4859:          32:          35:          31:      0.0012
    15:   31:1...(.......:      0.8452:      1.0663:      0.7406:          31:          31:          33:      0.0006
    16:   40:1...c...(...:      0.1338:      0.7166:      0.8319:          27:          28:          20:      0.0027
    17:  295:O...(...C...:      0.1580:      0.2106:      0.1309:          27:          32:          40:      0.0030
    18:  290:O...(...(...:      0.6629:      0.2772:      0.7811:          26:          25:          32:      0.0018
    19:  347:P...........:      0.8303:      1.6881:      2.3370:          23:          23:          32:      0.0027
    20:  341:P...(.......:      1.2759:      0.5373:      0.5723:          22:          23:          32:      0.0030
    21:  277:N...C.......:      0.7759:      0.3248:      1.0633:          20:          21:          21:      0.0008
    22:  322:O...C...(...:      0.8120:      0.5451:      0.7031:          20:          22:          32:      0.0037
    23:  533:[xyzyx1]....:      0.5507:      0.3293:      0.4715:          20:          12:          15:      0.0034
    24:  342:P...(...=...:      0.3985:      1.4739:      1.3068:          19:          20:          26:      0.0025
    25:  383:S...C.......:      0.7426:      0.6083:      1.3988:          19:          18:          16:      0.0011
    26:  107:=...C...(...:      0.2894:      0.7480:      0.4777:          17:          13:          18:      0.0021
    27:  122:C...(...(...:      0.0965:      0.2623:      0.0679:          17:          12:          20:      0.0034
    28:  229:Cl..1.......:      2.2269:      1.7472:      1.8521:          16:          11:          10:      0.0034
    29:  493:c...O.......:      1.2358:      0.6352:      1.5555:          16:          16:          18:      0.0010
    30:  180:C...S...(...:      0.3139:      0.1879:      0.3698:          15:          11:           8:      0.0044
    31:  119:=...S...(...:      1.6001:      1.3544:      0.9433:          14:          19:          18:      0.0026
    32:  260:N...1.......:      1.1783:      1.0489:      1.2011:          13:           5:           3:      0.0103
    33:  440:c...(...N...:      1.4655:      1.7417:      1.4845:          13:           7:          13:      0.0039
    34:  480:c...C.......:      0.7339:      0.5047:      1.1343:          13:           8:           7:      0.0045
    35:   17:(...N...(...:      1.3748:      0.5315:      0.0435:          12:          14:          12:      0.0016
    36:   21:(...c...(...:      0.2705:      0.7367:      0.2174:          12:          13:          10:      0.0022
    37:  276:N...C...(...:      1.6841:      1.5259:      1.7531:          12:           7:          10:      0.0034
    38:  338:O...c...1...:      1.7013:      2.0539:      1.6966:          12:          12:          16:      0.0024
    39:  524:[xyx6]......:      0.3186:      0.2358:      0.0879:          12:           3:           7:      0.0087
    40:  529:[xyyx1].....:      1.3235:      1.7368:      2.6834:          12:           5:           7:      0.0061
    41:  243:Cl..c...1...:      2.7704:      1.6393:      2.3691:          11:          13:          16:      0.0029
    42:  321:O...=...C...:      1.6261:      1.0555:      1.0793:          11:          10:           9:      0.0013
    43:  368:S...(...C...:      0.9203:      0.5517:      1.0423:          11:          10:           8:      0.0021
    44:  458:c...2...(...:      1.1509:      1.1089:      1.4396:          11:           9:           7:      0.0031
    45:  523:[xyx5]......:      1.2363:      0.6398:      0.4506:          10:           9:          14:      0.0032
    46:  425:[C@H].......:      0.3121:      0.8949:      1.5232:           9:           2:           7:      0.0083
    47:   35:1...C...(...:      1.4125:      1.1036:      2.1578:           8:          11:          10:      0.0027
    48:   36:1...Cl..(...:      0.9133:      0.6693:      0.5285:           8:           3:           6:      0.0062
    49:  356:P...O...(...:      0.1754:      0.5484:      0.0086:           8:          10:           7:      0.0030
    50:  386:S...C...C...:      0.4229:      0.5168:      0.2535:           8:           9:           4:      0.0056
    51:  433:c...(...1...:      0.4779:      0.7353:      1.0283:           8:           4:           5:      0.0048
    52:  471:c...3.......:      0.3290:      0.5970:      0.7671:           8:           5:           5:      0.0035
    53:  474:c...3...c...:      2.4798:      0.9253:      0.5109:           8:           4:           4:      0.0053
    54:  104:=...1.......:      0.3069:      1.0609:      0.7602:           7:           4:           3:      0.0061
    55:  213:Cl..(...(...:      0.8156:      0.6366:      0.8366:           7:           8:           5:      0.0036
    56:  236:Cl..C.......:      1.6164:      0.8120:      1.8593:           7:           8:           8:      0.0014
    57:  367:S...(...=...:      2.1749:      2.1199:      2.5305:           7:           8:           0:      1.0000
    58:  427:[N+]........:      0.9607:      0.9355:      1.8256:           7:           6:           9:      0.0028
    59:  428:[O-]........:      1.0407:      1.1869:      0.7145:           7:           6:           9:      0.0028
    60:  489:c...N.......:      1.8223:      1.0006:      1.5865:           7:           2:           3:      0.0088
    61:  540:n...(...C...:      0.3770:      0.2010:      0.5622:           7:           7:          11:      0.0037
    62:  109:=...C...1...:      2.6234:      2.5210:      2.4214:           6:           3:           3:      0.0053
    63:  164:C...C...1...:      1.5751:      1.3422:      1.4019:           6:           7:           2:      0.0078
    64:  179:C...O...C...:      1.4789:      1.0130:      1.9322:           6:           4:           2:      0.0072
    65:  194:F...(...C...:      2.4859:      1.7628:      3.0074:           6:           4:           3:      0.0049
    66:  244:Cl..c...2...:      2.1835:      1.3006:      0.9665:           6:           4:           7:      0.0037
    67:  247:N...#.......:      2.2305:      1.3926:      2.5032:           6:           2:           1:      0.0120
    68:  248:N...#...C...:      0.8097:      2.4599:      1.0704:           6:           2:           1:      0.0120
     1:  291:O...(.......:     -0.0879:     -0.0540:     -0.4508:          56:          65:          63:      0.0015
     2:  505:c...c...c...:     -0.0044:     -0.2928:     -0.5831:          48:          48:          47:      0.0004
     3:  130:C...(...C...:     -0.2375:     -0.4552:     -0.4484:          37:          37:          51:      0.0026
     4:  162:C...C...(...:     -0.2498:     -0.1967:     -0.1068:          37:          44:          41:      0.0017
     5:  176:C...O...(...:     -0.5330:     -0.1681:     -0.4129:          30:          41:          45:      0.0030
     6:  156:C...=.......:     -0.1658:     -0.1637:     -0.2757:          24:          17:          28:      0.0034
     7:  138:C...1.......:     -0.5611:     -0.9085:     -0.2771:          22:          16:          17:      0.0020
     8:  448:c...1...(...:     -0.4804:     -0.4015:     -0.4943:          19:          25:          19:      0.0026
     9:  441:c...(...O...:     -0.4755:     -0.1428:     -0.1087:          18:          20:           8:      0.0061
    10:   44:2...(.......:     -0.7234:     -1.2511:     -0.8630:          17:          13:          16:      0.0015
    11:  521:[xyx3]......:     -0.0508:     -0.6286:     -0.2729:          16:          18:          17:      0.0013
    12:   66:3...........:     -0.4753:     -0.2492:     -0.5252:          14:           9:          14:      0.0028
    13:  332:O...P...(...:     -0.0991:     -0.1148:     -0.7947:          14:          16:          20:      0.0028
    14:  453:c...1...Cl..:     -1.8045:     -1.1305:     -0.2998:          13:          10:           9:      0.0026
    15:   99:=...(...(...:     -1.4589:     -1.0255:     -1.9283:          11:          11:           7:      0.0034
    16:  492:c...O...(...:     -1.7549:     -1.1766:     -1.2382:          11:           8:          11:      0.0020
    17:  196:F...........:     -0.4281:     -0.6726:     -0.8548:          10:           9:           6:      0.0034
    18:  546:n...1.......:     -0.0373:     -0.3405:     -0.5569:          10:          13:          14:      0.0025
    19:  186:C...c...1...:     -1.2314:     -0.6788:     -0.8598:           9:           7:           6:      0.0028
    20:   12:(...F...(...:     -1.1394:     -0.4559:     -0.9610:           8:           8:           5:      0.0035
    21:  193:F...(.......:     -0.5942:     -0.3104:     -0.6655:           8:           9:           5:      0.0044
    22:  360:P...O...C...:     -0.2882:     -0.1574:     -0.9220:           7:           6:           7:      0.0009
    23:  507:c...n...1...:     -1.0670:     -0.8700:     -1.6002:           7:          10:          14:      0.0051
    24:    2:(...(...(...:     -0.9192:     -1.0199:     -1.0085:           6:           6:           5:      0.0016
    25:  147:C...3.......:     -1.3168:     -1.3329:     -0.9652:           6:           4:           7:      0.0037
    26:  160:C...=...C...:     -0.6742:     -1.0126:     -1.0409:           6:           2:           7:      0.0073
    27:  430:c...(...(...:     -1.1098:     -0.1702:     -1.3344:           6:           5:           6:      0.0011
    28:  451:c...1...C...:     -1.2608:     -0.3063:     -1.5061:           6:           5:           6:      0.0011
     1:    4:(...........:     -0.2499:     -0.0531:      0.1693:          90:          85:          90:      0.0002
     2:   33:1...........:      0.3433:      0.2024:     -0.2639:          84:          78:          78:      0.0004
     3:  123:C...(.......:      0.3142:      0.1775:     -0.0912:          76:          75:          88:      0.0013
     4:  532:[xyzyx0]....:      0.0210:     -0.0657:     -0.5514:          70:          72:          68:      0.0007
     5:  500:c...c.......:     -0.0247:      0.5658:      0.7454:          67:          64:          56:      0.0012
     6:  431:c...(.......:      0.5562:     -0.1604:      0.2876:          60:          63:          61:      0.0008
     7:  457:c...1...c...:      0.1641:     -0.4599:      0.5193:          58:          56:          51:      0.0009
     8:  100:=...(.......:      0.4940:     -0.1315:      0.9011:          55:          56:          58:      0.0006
     9:    3:(...(.......:      0.3351:      0.1812:     -0.0885:          54:          47:          59:      0.0014
    10:  499:c...c...(...:      0.2224:      0.2921:     -0.1644:          50:          50:          45:      0.0010
    11:   11:(...C...(...:     -0.0275:      0.0335:      0.3418:          45:          46:          56:      0.0018
    12:  316:O...=...(...:     -0.0240:      0.2310:      0.5345:          44:          41:          42:      0.0002
    13:  323:O...C.......:     -0.1774:      0.0314:     -0.2158:          42:          49:          57:      0.0024
    14:  117:=...O...(...:      0.5258:      0.1909:     -0.8267:          41:          41:          40:      0.0004
    15:  250:N...(.......:      0.0272:     -0.0347:      0.9555:          40:          37:          34:      0.0010
    16:  459:c...2.......:     -0.3949:      0.2708:      0.4373:          39:          34:          28:      0.0022
    17:  502:c...c...2...:      0.3944:     -0.0103:      0.3138:          36:          30:          23:      0.0031
    18:  469:c...2...c...:      0.0773:     -0.5732:     -0.2257:          34:          31:          20:      0.0035
    19:   15:(...Cl..(...:      0.6481:      0.1141:     -0.0071:          31:          30:          33:      0.0006
    20:  129:C...(...=...:     -0.1898:      0.4643:     -0.1690:          30:          29:          37:      0.0018
    21:  365:S...(.......:     -0.0205:      0.2196:     -0.7630:          27:          30:          23:      0.0022
    22:  327:O...C...C...:      0.6235:      0.3301:     -0.2389:          24:          29:          23:      0.0020
    23:  253:N...(...C...:      0.0909:      0.0469:     -0.3389:          23:          25:          17:      0.0030
    24:  439:c...(...Cl..:     -0.3127:      0.2589:      0.0949:          22:          23:          23:      0.0007
    25:  443:c...(...c...:      0.2704:      0.5789:     -0.1541:          21:          27:          18:      0.0033
    26:  435:c...(...C...:     -0.1649:      0.1426:      0.0355:          20:          22:          22:      0.0011
    27:   57:2...c...(...:      0.1818:      0.2705:     -0.3711:          19:          19:          10:      0.0045
    28:  487:c...Cl......:     -0.7699:      0.1867:      0.1191:          19:          17:          23:      0.0020
    29:  520:[xyx2]......:      0.5803:     -0.0039:      0.0877:          17:          15:          15:      0.0008
    30:  544:n...........:      0.1407:     -0.0005:      0.8945:          17:          19:          22:      0.0021
    31:  379:S...=.......:     -0.2785:     -0.2684:      0.1159:          16:          20:          21:      0.0021
    32:  519:[xyx1]......:      0.8810:     -0.1593:     -0.0038:          16:          16:          11:      0.0029
    33:  562:n...c.......:      0.3902:     -0.1838:     -0.0839:          16:          19:          22:      0.0025
    34:  357:P...O.......:      0.6736:     -0.2360:     -0.1125:          15:          16:          20:      0.0023
    35:  143:C...2.......:      0.1220:     -0.1873:      0.6829:          14:          17:          12:      0.0029
    36:  170:C...N...(...:      0.5835:      0.4650:     -0.1912:          14:          19:          20:      0.0026
    37:  364:S...(...(...:      1.3576:     -0.5635:      1.0330:          14:          19:          19:      0.0025
    38:  378:S...=...(...:     -0.2061:      0.9514:      0.7484:          13:          18:          18:      0.0027
    39:  168:C...C...C...:      0.4288:      0.3185:     -0.3803:          12:          16:           7:      0.0061
    40:  423:[C@@H]......:      0.0576:     -0.2458:     -0.0614:          11:           4:           8:      0.0064
    41:  221:Cl..(...C...:     -0.0495:      0.5690:      0.0975:          10:          13:          11:      0.0024
    42:  299:O...(...O...:      0.1311:     -0.2370:      0.8703:          10:           7:          17:      0.0064
    43:  298:O...(...N...:     -0.0750:      0.3997:     -0.2103:           9:          15:           7:      0.0061
    44:  511:c...n...c...:     -0.8824:      0.4438:      0.2922:           9:           6:           9:      0.0026
    45:  537:n...(.......:     -0.1584:      0.0914:     -0.7867:           9:           9:          16:      0.0047
    46:   37:1...N...(...:      0.1202:     -0.3810:     -0.0994:           8:           3:           1:      0.0126
    47:  503:c...c...3...:     -0.3022:      0.3345:      0.5832:           8:           4:           4:      0.0053
    48:  125:C...(...1...:     -0.6601:     -0.8493:      0.0747:           7:           9:           6:      0.0033
    49:  140:C...1...=...:      0.1569:     -0.3726:     -0.3615:           7:           4:           3:      0.0061
    50:  454:c...1...N...:      0.0261:      0.6614:     -0.1275:           7:           2:           0:      1.0000
    51:  518:[xyx0]......:      0.5375:     -0.8641:     -0.6395:           7:           5:           5:      0.0024
    52:    1:#...........:      1.3237:     -1.4936:     -0.6903:           6:           3:           3:      0.0053
    53:  120:C...#.......:     -0.3671:      0.5595:      1.3623:           6:           3:           3:      0.0053
    54:  192:F...(...(...:      0.7959:     -0.1176:      1.1040:           6:           5:           3:      0.0046
    55:  561:n...c...(...:     -0.3325:      0.8216:      0.1732:           6:           8:          11:      0.0046
    56:   10:(...C...#...:         0.0:         0.0:         0.0:           5:           0:           2:      1.0000
    57:   16:(...N...#...:         0.0:         0.0:         0.0:           5:           0:           1:      1.0000
    58:   30:1...(...(...:         0.0:         0.0:         0.0:           5:           6:           9:      1.0000
    59:   42:1...n...(...:         0.0:         0.0:         0.0:           5:           7:          10:      1.0000
    60:   43:2...(...(...:         0.0:         0.0:         0.0:           5:           0:           1:      1.0000
    61:   52:2...C...(...:         0.0:         0.0:         0.0:           5:           6:           2:      1.0000
    62:   62:3...(.......:         0.0:         0.0:         0.0:           5:           4:           9:      1.0000
    63:   77:3...c...(...:         0.0:         0.0:         0.0:           5:           2:           3:      1.0000
    64:  126:C...(...2...:         0.0:         0.0:         0.0:           5:           8:           6:      1.0000
    65:  261:N...1...C...:         0.0:         0.0:         0.0:           5:           1:           1:      1.0000
    66:  288:N...c...1...:         0.0:         0.0:         0.0:           5:           1:           2:      1.0000
    67:  307:O...2.......:         0.0:         0.0:         0.0:           5:           2:           2:      1.0000
    68:  395:S...P...(...:         0.0:         0.0:         0.0:           5:           3:           5:      1.0000
    69:  396:S...P.......:         0.0:         0.0:         0.0:           5:           3:           5:      1.0000
    70:  405:\...........:         0.0:         0.0:         0.0:           5:           4:          11:      1.0000
    71:  409:\...C.......:         0.0:         0.0:         0.0:           5:           3:          11:      1.0000
    72:  522:[xyx4]......:         0.0:         0.0:         0.0:           5:          14:          10:      1.0000
    73:  525:[xyx7]......:         0.0:         0.0:         0.0:           5:           4:           3:      1.0000
    74:  548:n...1...c...:         0.0:         0.0:         0.0:           5:          10:          14:      1.0000
    75:  551:n...2.......:         0.0:         0.0:         0.0:           5:           4:           6:      1.0000
    76:  563:n...c...1...:         0.0:         0.0:         0.0:           5:           4:           5:      1.0000
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