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...........:      1.2279:      0.9777:      0.0972:          84:          78:          78:      0.0004
     2:  300:O...........:      0.4112:      0.1462:      0.1694:          73:          73:          74:      0.0004
     3:  444:c...........:      0.1281:      0.4813:      0.1932:          71:          70:          68:      0.0005
     4:  102:=...........:      0.6876:      0.6441:      0.4219:          68:          64:          68:      0.0002
     5:  500:c...c.......:      0.1526:      0.1785:      0.4049:          67:          64:          56:      0.0012
     6:  449:c...1.......:      0.2695:      0.2060:      0.3533:          65:          66:          65:      0.0005
     7:  317:O...=.......:      0.2743:      0.2844:      0.3078:          58:          52:          51:      0.0008
     8:  291:O...(.......:      0.1212:      0.0188:      0.0309:          56:          65:          63:      0.0015
     9:  100:=...(.......:      0.6574:      0.2580:      0.4609:          55:          56:          58:      0.0006
    10:  256:N...........:      0.3210:      0.1690:      0.5440:          50:          43:          37:      0.0020
    11:  499:c...c...(...:      0.6452:      0.4936:      0.2907:          50:          50:          45:      0.0010
    12:  501:c...c...1...:      0.8469:      0.1909:      0.1159:          50:          53:          48:      0.0010
    13:   46:2...........:      1.2296:      0.9468:      0.4758:          48:          44:          38:      0.0015
    14:  224:Cl..........:      0.4162:      0.3789:      0.6132:          47:          39:          48:      0.0013
    15:  163:C...C.......:      0.4820:      0.0721:      0.1590:          46:          53:          45:      0.0015
    16:  316:O...=...(...:      0.6802:      0.5669:      0.2234:          44:          41:          42:      0.0002
    17:  250:N...(.......:      0.7588:      0.4570:      0.3959:          40:          37:          34:      0.0010
    18:  130:C...(...C...:      0.0510:      0.1939:      0.0734:          37:          37:          51:      0.0026
    19:  162:C...C...(...:      0.1138:      0.0028:      0.2721:          37:          44:          41:      0.0017
    20:  502:c...c...2...:      0.1408:      0.1466:      0.3980:          36:          30:          23:      0.0031
    21:   31:1...(.......:      0.1626:      0.0004:      0.7568:          31:          31:          33:      0.0006
    22:   40:1...c...(...:      0.2672:      0.4852:      0.3339:          27:          28:          20:      0.0027
    23:  365:S...(.......:      0.2980:      0.2247:      0.0023:          27:          30:          23:      0.0022
    24:  290:O...(...(...:      1.0068:      0.0085:      0.0209:          26:          25:          32:      0.0018
    25:  327:O...C...C...:      0.1921:      0.5901:      0.0297:          24:          29:          23:      0.0020
    26:  347:P...........:      0.0216:      0.2055:      1.1995:          23:          23:          32:      0.0027
    27:  341:P...(.......:      0.3494:      1.2939:      0.3558:          22:          23:          32:      0.0030
    28:  435:c...(...C...:      0.2974:      0.3935:      0.6427:          20:          22:          22:      0.0011
    29:  107:=...C...(...:      0.4285:      0.5633:      0.3833:          17:          13:          18:      0.0021
    30:  122:C...(...(...:      0.1581:      0.7467:      0.6418:          17:          12:          20:      0.0034
    31:  520:[xyx2]......:      0.0295:      0.9038:      0.6746:          17:          15:          15:      0.0008
    32:  544:n...........:      0.2764:      0.0372:      0.3051:          17:          19:          22:      0.0021
    33:  229:Cl..1.......:      0.4509:      0.7311:      1.0022:          16:          11:          10:      0.0034
    34:  379:S...=.......:      0.3038:      0.0315:      0.0409:          16:          20:          21:      0.0021
    35:  493:c...O.......:      0.7330:      1.0144:      1.0017:          16:          16:          18:      0.0010
    36:  562:n...c.......:      0.3726:      0.8400:      0.0355:          16:          19:          22:      0.0025
    37:  180:C...S...(...:      0.9141:      1.1019:      1.0759:          15:          11:           8:      0.0044
    38:  357:P...O.......:      1.2749:      0.5067:      0.5446:          15:          16:          20:      0.0023
    39:  170:C...N...(...:      0.9564:      0.6024:      0.6115:          14:          19:          20:      0.0026
    40:  364:S...(...(...:      0.6996:      0.7497:      0.1596:          14:          19:          19:      0.0025
    41:  260:N...1.......:      0.2527:      0.3954:      0.7616:          13:           5:           3:      0.0103
    42:  440:c...(...N...:      1.1350:      1.2753:      0.5547:          13:           7:          13:      0.0039
    43:   17:(...N...(...:      0.6284:      0.5717:      0.8137:          12:          14:          12:      0.0016
    44:  168:C...C...C...:      0.2334:      1.0103:      0.6164:          12:          16:           7:      0.0061
    45:  276:N...C...(...:      0.2363:      1.1560:      0.8824:          12:           7:          10:      0.0034
    46:  338:O...c...1...:      1.0074:      1.5141:      1.6419:          12:          12:          16:      0.0024
    47:  529:[xyyx1].....:      1.3056:      1.2714:      1.3903:          12:           5:           7:      0.0061
    48:  243:Cl..c...1...:      1.0924:      1.6250:      0.9942:          11:          13:          16:      0.0029
    49:  321:O...=...C...:      1.3627:      0.5312:      0.7162:          11:          10:           9:      0.0013
    50:  523:[xyx5]......:      0.2905:      0.7763:      0.8719:          10:           9:          14:      0.0032
    51:  425:[C@H].......:      0.4746:      1.2059:      0.5926:           9:           2:           7:      0.0083
    52:  511:c...n...c...:      1.5881:      0.2453:      0.9181:           9:           6:           9:      0.0026
    53:   35:1...C...(...:      0.9805:      1.0989:      0.9571:           8:          11:          10:      0.0027
    54:   36:1...Cl..(...:      1.5780:      1.4122:      1.4406:           8:           3:           6:      0.0062
    55:  356:P...O...(...:      0.3212:      0.3327:      0.3924:           8:          10:           7:      0.0030
    56:  386:S...C...C...:      1.7170:      0.7604:      0.7679:           8:           9:           4:      0.0056
    57:  125:C...(...1...:      0.4440:      1.0606:      0.6064:           7:           9:           6:      0.0033
    58:  213:Cl..(...(...:      0.4519:      0.4352:      0.3859:           7:           8:           5:      0.0036
    59:  236:Cl..C.......:      1.0377:      1.5980:      0.9392:           7:           8:           8:      0.0014
    60:  367:S...(...=...:      1.5558:      2.3951:      1.6441:           7:           8:           0:      1.0000
    61:  427:[N+]........:      0.7489:      0.4856:      0.8099:           7:           6:           9:      0.0028
    62:  428:[O-]........:      0.2556:      0.1024:      0.4082:           7:           6:           9:      0.0028
    63:    1:#...........:      0.0856:      1.2822:      1.1152:           6:           3:           3:      0.0053
    64:  160:C...=...C...:      1.2339:      0.0721:      0.4745:           6:           2:           7:      0.0073
    65:  179:C...O...C...:      1.3677:      0.3687:      1.3432:           6:           4:           2:      0.0072
    66:  247:N...#.......:      2.6397:      1.3616:      1.6857:           6:           2:           1:      0.0120
    67:   43:2...(...(...:      3.2432:      4.1381:      2.7963:           5:           0:           1:      0.0181
    68:  261:N...1...C...:      0.2107:      1.4987:      0.8117:           5:           1:           1:      0.0124
    69:  288:N...c...1...:      1.1026:      1.0503:      1.2111:           5:           1:           2:      0.0107
    70:  409:\...C.......:      1.0306:      1.3154:      0.7338:           5:           3:          11:      0.0092
    71:  522:[xyx4]......:      0.3087:      1.1638:      0.9513:           5:          14:          10:      0.0073
    72:  548:n...1...c...:      1.2175:      1.0417:      1.0061:           5:          10:          14:      0.0070
    73:  568:n...c...n...:      0.8128:      0.6986:      1.0522:           5:           5:           9:      0.0048
    74:  145:C...2...C...:      0.1631:      2.3061:      1.1594:           4:           3:           2:      0.0047
    75:  157:C...=...1...:      0.6365:      0.2076:      1.2373:           4:           2:           2:      0.0053
    76:  171:C...N...1...:      1.9508:      1.6448:      1.5687:           4:           2:           1:      0.0092
    77:  215:Cl..(...1...:      0.3293:      1.7261:      0.3177:           4:           1:           5:      0.0088
    78:  292:O...(...1...:      1.3209:      1.4650:      0.4777:           4:           3:           2:      0.0047
    79:  408:\...C...(...:      1.5747:      0.8661:      0.8606:           4:           3:           7:      0.0062
    80:  468:c...2...O...:      1.5139:      1.3386:      0.0189:           4:           1:           2:      0.0091
    81:  506:c...n...(...:      1.5048:      1.4365:      1.6046:           4:           6:          12:      0.0082
    82:   18:(...O...(...:      3.0474:      4.0702:      2.5868:           3:           1:           1:      0.0086
    83:  108:=...C.../...:      0.0619:      0.6291:      0.6327:           3:           1:           7:      0.0121
    84:  141:C...1...C...:      0.2932:      1.1709:      1.6100:           3:           6:           4:      0.0056
    85:  178:C...O...2...:      1.7277:      0.8858:      0.7714:           3:           1:           0:      1.0000
    86:  228:Cl..1...(...:      1.6740:      1.2850:      1.0039:           3:           1:           0:      1.0000
    87:  263:N...2.......:      0.6822:      0.2756:      0.5860:           3:           4:           2:      0.0053
    88:  462:c...2...C...:      2.4620:      1.7282:      0.2448:           3:           6:           4:      0.0056
    89:   26:/...C...(...:      0.6425:      0.0440:      0.1972:           2:           0:           5:      0.0159
    90:   39:1...S...(...:      1.8466:      2.0214:      1.7144:           2:           3:           0:      1.0000
    91:   78:3...c...1...:      0.7099:      1.3659:      1.9633:           2:           1:           0:      1.0000
    92:  139:C...1...2...:      0.0999:      1.1714:      0.5233:           2:           1:           0:      1.0000
    93:  146:C...3...(...:      0.5965:      0.7834:      1.4113:           2:           2:           7:      0.0102
    94:  150:C...3...C...:      0.4966:      0.5435:      0.0680:           2:           0:           0:      1.0000
    95:  159:C...=...3...:      1.8874:      2.3460:      2.2045:           2:           0:           0:      1.0000
    96:  185:C...\...C...:      0.7179:      0.9326:      1.9562:           2:           1:           1:      0.0053
    97:  187:C...c...2...:      1.5491:      1.2499:      1.3583:           2:           1:           2:      0.0043
    98:  188:C...c...3...:      1.5301:      1.1689:      0.2061:           2:           0:           0:      1.0000
    99:  189:C...n...1...:      2.1116:      1.3382:      0.3692:           2:           1:           4:      0.0094
   100:  216:Cl..(...2...:      0.7018:      0.2388:      0.1834:           2:           2:           6:      0.0090
   101:  235:Cl..C...(...:      0.3978:      0.8654:      1.2821:           2:           3:           1:      0.0078
   102:  242:Cl..\...C...:      0.7123:      0.2271:      0.2976:           2:           0:           3:      0.0133
   103:  270:N...=...(...:      1.6160:      0.2574:      1.0442:           2:           4:           2:      0.0061
   104:  285:N...N...=...:      0.3113:      0.3675:      1.0502:           2:           1:           2:      0.0043
   105:  375:S...2.......:      0.6151:      0.2311:      0.5567:           2:           0:           0:      1.0000
   106:  380:S...=...O...:      0.7584:      1.4200:      1.5562:           2:           3:           0:      1.0000
   107:  410:\...C...=...:      0.9567:      1.6598:      0.3419:           2:           0:           5:      0.0159
   108:  424:[C@@].......:      1.8877:      2.2686:      0.3319:           2:           1:           6:      0.0123
   109:  481:c...C...C...:      1.9790:      2.9853:      3.0352:           2:           1:           0:      1.0000
   110:  508:c...n...2...:      0.3142:      0.5139:      0.1726:           2:           3:           6:      0.0082
   111:  534:[xyzyx2]....:      0.6526:      1.9157:      1.0430:           2:           2:           5:      0.0075
     1:  156:C...=.......:     -0.4962:     -0.0330:     -0.2063:          24:          17:          28:      0.0034
     2:  448:c...1...(...:     -0.2473:     -0.6619:     -0.3218:          19:          25:          19:      0.0026
     3:  441:c...(...O...:     -0.1795:     -0.2163:     -0.1622:          18:          20:           8:      0.0061
     4:   44:2...(.......:     -0.5555:     -0.2422:     -0.1911:          17:          13:          16:      0.0015
     5:  332:O...P...(...:     -0.3819:     -0.5998:     -0.3493:          14:          16:          20:      0.0028
     6:  453:c...1...Cl..:     -0.0740:     -0.4730:     -0.8155:          13:          10:           9:      0.0026
     7:  480:c...C.......:     -0.5051:     -1.2388:     -0.7985:          13:           8:           7:      0.0045
     8:  524:[xyx6]......:     -1.1691:     -0.1527:     -0.0130:          12:           3:           7:      0.0087
     9:  368:S...(...C...:     -0.7979:     -1.0963:     -0.3541:          11:          10:           8:      0.0021
    10:  458:c...2...(...:     -0.6582:     -0.5189:     -0.9172:          11:           9:           7:      0.0031
    11:  492:c...O...(...:     -1.3183:     -1.5312:     -1.1243:          11:           8:          11:      0.0020
    12:  186:C...c...1...:     -0.6343:     -0.8765:     -0.7991:           9:           7:           6:      0.0028
    13:   12:(...F...(...:     -0.2781:     -0.1010:     -0.4883:           8:           8:           5:      0.0035
    14:   37:1...N...(...:     -0.7750:     -1.2020:     -0.4627:           8:           3:           1:      0.0126
    15:  433:c...(...1...:     -0.7007:     -0.5419:     -0.4627:           8:           4:           5:      0.0048
    16:  507:c...n...1...:     -0.8100:     -0.6836:     -0.2770:           7:          10:          14:      0.0051
    17:  518:[xyx0]......:     -0.4311:     -0.2090:     -0.1400:           7:           5:           5:      0.0024
    18:  194:F...(...C...:     -0.9546:     -0.2592:     -0.0306:           6:           4:           3:      0.0049
    19:  451:c...1...C...:     -2.0947:     -0.9137:     -0.9661:           6:           5:           6:      0.0011
    20:   10:(...C...#...:     -2.7568:     -2.7937:     -2.4426:           5:           0:           2:      0.0155
    21:   16:(...N...#...:     -1.3909:     -2.2079:     -1.8571:           5:           0:           1:      0.0181
    22:   30:1...(...(...:     -0.0011:     -0.1528:     -0.2917:           5:           6:           9:      0.0046
    23:   42:1...n...(...:     -0.2830:     -1.0706:     -0.6312:           5:           7:          10:      0.0052
    24:   52:2...C...(...:     -0.5072:     -1.0418:     -0.6132:           5:           6:           2:      0.0072
    25:   77:3...c...(...:     -0.6560:     -0.4542:     -0.6152:           5:           2:           3:      0.0063
    26:   53:2...C...1...:     -0.6498:     -0.9899:     -0.1721:           4:           2:           1:      0.0092
    27:   58:2...c...1...:     -0.6416:     -0.6834:     -0.5978:           4:           3:           1:      0.0081
    28:   81:4...........:     -0.4955:     -0.2411:     -0.2125:           4:           2:           2:      0.0053
    29:  177:C...O...1...:     -0.9971:     -0.5381:     -0.7548:           4:           0:           0:      1.0000
    30:  195:F...(...F...:     -1.5654:     -1.3674:     -0.6105:           4:           2:           2:      0.0053
    31:  303:O...1.......:     -0.4320:     -0.8827:     -0.5337:           4:           2:           5:      0.0059
    32:  488:c...N...(...:     -1.2825:     -0.6034:     -0.5290:           4:           1:           0:      1.0000
    33:  552:n...2...c...:     -0.3218:     -1.0038:     -0.2690:           4:           3:           6:      0.0050
    34:  567:n...c...c...:     -1.4893:     -1.1993:     -0.6776:           4:           1:           1:      0.0108
    35:  110:=...C...2...:     -1.0219:     -2.5692:     -1.4690:           3:           1:           3:      0.0062
    36:  137:C...1...(...:     -0.4438:     -1.3572:     -0.8108:           3:           2:           5:      0.0065
    37:  142:C...2...(...:     -0.4190:     -0.2078:     -0.6488:           3:           3:           0:      1.0000
    38:  324:O...C...1...:     -1.3408:     -0.6880:     -0.8058:           3:           2:           1:      0.0072
    39:  382:S...C...(...:     -0.7292:     -0.2017:     -0.0669:           3:           2:           5:      0.0065
    40:  485:c...F.......:     -1.5858:     -1.4946:     -1.1815:           3:           0:           0:      1.0000
    41:   59:2...n...(...:     -0.7049:     -0.5356:     -1.1292:           2:           1:           5:      0.0110
    42:   72:3...C...(...:     -0.8355:     -1.0624:     -0.4967:           2:           3:           7:      0.0093
    43:  127:C...(...3...:     -0.6337:     -1.2609:     -0.5056:           2:           1:           3:      0.0073
    44:  149:C...3...=...:     -0.8841:     -0.2165:     -0.6974:           2:           1:           0:      1.0000
    45:  152:C...4.......:     -0.4124:     -1.0823:     -0.2778:           2:           2:           1:      0.0048
    46:  237:Cl..C...1...:     -1.7847:     -1.2889:     -0.5706:           2:           0:           1:      0.0145
    47:  254:N...(...Cl..:     -1.9778:     -2.1448:     -1.7305:           2:           1:           1:      0.0053
    48:  266:N...3.......:     -1.3876:     -1.2661:     -1.0444:           2:           2:           0:      1.0000
    49:  370:S...(...O...:     -0.3668:     -0.5596:     -0.0008:           2:           3:           1:      0.0078
    50:  402:\...(...C...:     -0.8938:     -1.2817:     -0.2879:           2:           1:           7:      0.0133
    51:  418:\...O.......:     -1.0896:     -1.1515:     -0.4091:           2:           2:           2:      0.0004
    52:  479:c...C...(...:     -0.1289:     -0.2746:     -0.0402:           2:           1:           3:      0.0073
    53:  494:c...O...2...:     -0.8144:     -0.4061:     -0.8672:           2:           0:           2:      0.0111
    54:  515:[xyx10].....:     -1.6424:     -1.8819:     -1.1888:           2:           1:           0:      1.0000
     1:    4:(...........:     -0.3645:      0.0198:     -0.1392:          90:          85:          90:      0.0002
     2:  528:[xyyx0].....:      0.3626:     -0.0310:      0.4292:          78:          80:          83:      0.0006
     3:  131:C...........:      0.0860:      0.1505:     -0.0764:          77:          80:          88:      0.0011
     4:  123:C...(.......:      0.2014:      0.0934:     -0.0060:          76:          75:          88:      0.0013
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