This file contains the statistical classification of structural attributes (SA)

Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by ""

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: CWs Probe 4: CWs Probe 5: CWs Probe 6: CWs Probe 7: CWs Probe 8: CWs Probe 9: CWs Probe 10:        N1  :        N2  :        N3  : Defect[SAk]:
     1:   37:C...(.......:      0.1068:      0.1010:      0.3229:      0.1203:      0.3980:      0.2060:      0.0547:      0.3064:      0.1238:      0.2069:          70:          70:          65:      0.0007
     2:  131:c...........:      0.2833:      0.2004:      0.3015:      0.4029:      0.0996:      1.2098:      0.0498:      0.3744:      0.4049:      0.7866:          51:          55:          58:      0.0012
     3:   63:Cl..........:      1.1477:      1.4416:      0.5620:      1.0432:      0.9145:      0.0515:      0.0150:      0.0615:      0.4063:      0.1329:          35:          30:          38:      0.0019
     4:  102:S...........:      1.0392:      2.2818:      1.6693:      1.4787:      1.4041:      1.5615:      2.2009:      1.7903:      1.7455:      1.5628:          26:          28:          16:      0.0045
     5:   62:Cl..(.......:      0.1381:      0.1359:      0.5019:      0.7639:      0.0521:      0.6530:      0.3212:      1.4253:      0.4242:      1.6048:          25:          23:          31:      0.0025
     6:   13:3...........:      2.0377:      1.0860:      1.1499:      1.4070:      1.0130:      1.6848:      1.1727:      1.0020:      0.3407:      2.1239:          19:          20:           8:      0.0067
     7:  144:c...O.......:      2.5607:      2.4213:      1.2034:      1.3313:      0.6105:      2.5323:      2.0728:      2.4848:      1.3619:      3.0090:          11:          11:          24:      0.0073
     8:  148:n...(.......:      3.1242:      2.3700:      2.6122:      2.1310:      1.5410:      2.5154:      2.3946:      2.0466:      1.8289:      4.8122:          11:           8:          10:      0.0024
     9:    1:#...........:      2.2883:      1.7438:      1.6563:      1.4983:      0.9805:      1.5207:      2.3299:      0.6627:      0.8543:      4.0992:           9:          10:           8:      0.0020
    10:   36:C...#.......:      0.4383:      0.5849:      1.0709:      1.3200:      0.8302:      1.0631:      1.2824:      1.1041:      2.2332:      2.8910:           9:          10:           8:      0.0020
    11:  108:S...=.......:      1.3393:      1.6071:      0.9629:      0.8876:      0.4174:      2.4292:      1.4428:      1.1978:      1.0066:      2.3708:           9:           7:           7:      0.0021
    12:  139:c...C.......:      0.1040:      0.2447:      0.8415:      0.7424:      0.3920:      0.4198:      0.9073:      1.6579:      0.8855:      2.0265:           9:          13:           6:      0.0066
    13:   42:C...3.......:      1.5419:      1.4819:      1.0362:      1.3441:      1.0509:      1.2017:      2.1364:      0.4623:      0.3491:      2.4357:           7:          13:           5:      0.0084
     1:   70:N...(.......:     -0.7712:     -0.5830:     -0.1969:     -0.2688:     -0.5472:     -0.7993:     -0.6030:     -0.2344:     -0.7752:     -0.7447:          38:          24:          35:      0.0035
     2:   78:N...C.......:     -0.7951:     -1.8168:     -0.5336:     -0.7937:     -0.4460:     -0.9378:     -1.0450:     -0.7766:     -1.3032:     -1.3776:          24:          16:          18:      0.0033
     3:  142:c...Cl......:     -0.9970:     -0.1817:     -0.8227:     -0.9263:     -0.6021:     -0.1093:     -0.4619:     -0.7170:     -1.1626:     -1.8478:          10:          17:          10:      0.0051
     4:  151:n...2.......:     -0.9382:     -0.2847:     -0.9253:     -0.7972:     -0.6375:     -0.7674:     -0.7785:     -1.0931:     -1.5058:     -1.2606:           8:           7:           4:      0.0053
     1:   38:C...........:      0.2686:      0.3505:     -0.2370:      0.0955:     -0.1634:      0.0785:     -0.0073:      0.3267:      0.1075:      0.3707:          78:          75:          71:      0.0007
     2:    3:(...........:      0.1565:      0.1485:      0.1153:      0.4305:     -0.1542:      0.3503:      0.6846:     -0.3119:      0.1185:      0.2924:          73:          72:          71:      0.0002
     3:   82:O...........:     -0.5859:      0.1715:      0.1084:     -0.4381:     -0.5283:     -0.3649:     -0.3860:     -0.2730:     -0.3625:     -1.0735:          72:          70:          70:      0.0001
     4:   28:=...........:      0.4926:      0.7871:     -0.0488:     -0.1495:      0.2767:      0.6096:      0.2864:      0.1792:      0.3538:      0.5806:          66:          66:          58:      0.0012
     5:    7:1...........:      0.6796:     -0.2251:     -0.0942:      1.3931:     -0.1240:     -0.0586:      0.8804:     -0.0066:     -0.1233:      0.1253:          63:          69:          63:      0.0010
     6:   81:O...(.......:     -0.5310:     -0.7501:     -0.0914:     -0.3228:     -0.0128:     -0.6799:     -0.4424:      0.0607:     -0.2583:     -0.5418:          62:          58:          52:      0.0014
     7:   91:O...=.......:      0.0801:      0.0713:      0.3108:      0.3481:      0.2088:     -0.4094:      0.2744:     -0.0310:      0.2775:      0.1995:          60:          57:          49:      0.0016
     8:   27:=...(.......:      0.1993:     -0.3705:     -0.2264:     -0.1603:      0.2533:      0.2735:      0.4020:      0.0207:      0.0453:      0.3439:          57:          53:          43:      0.0022
     9:   48:C...C.......:      0.0965:     -0.3755:      0.4089:      0.1542:      0.1801:      0.0126:      0.2430:     -0.0782:      0.1304:     -0.0325:          49:          43:          39:      0.0018
    10:   71:N...........:      0.0274:     -0.2519:     -0.9133:     -0.6976:     -0.1051:     -0.2740:     -1.1785:     -0.4134:      0.2809:     -0.8465:          49:          37:          45:      0.0021
    11:  147:c...c.......:      0.2194:      0.3296:      0.3098:      0.2343:      0.0496:     -0.5560:      0.1641:      0.1350:      0.0997:      0.8244:          49:          50:          51:      0.0004
    12:  133:c...1.......:      0.3669:      0.6117:      0.1489:     -0.0482:      0.3603:      0.3648:      0.3559:      0.4352:      0.3907:      0.2530:          46:          52:          58:      0.0021
    13:  130:c...(.......:      0.4200:     -0.1385:      0.2706:     -0.2759:      0.2217:     -0.8458:     -0.2337:      0.3876:      0.2987:      0.1574:          45:          47:          51:      0.0012
    14:   93:O...C.......:     -0.0244:     -0.2352:      0.2021:      0.1698:      0.7986:      0.2682:      0.0232:     -0.0397:      0.2181:      0.0066:          44:          44:          41:      0.0007
    15:   10:2...........:      0.7955:     -0.2716:      0.2401:     -0.1734:      0.0502:      0.1884:      0.2915:      0.1425:     -0.4131:     -1.0107:          40:          40:          37:      0.0008
    16:    2:(...(.......:      1.3950:      0.0425:     -0.2898:     -0.1652:      0.5748:     -0.5619:      0.0724:      0.1538:      0.4563:      1.1342:          36:          37:          29:      0.0021
    17:   47:C...=.......:     -0.3709:      0.0694:     -0.1260:      0.6517:     -0.0176:     -0.0105:      0.1583:      0.0474:      0.2244:     -0.4022:          34:          38:          27:      0.0030
    18:  134:c...2.......:     -0.3590:      0.0392:     -0.3066:      0.1365:      0.6633:     -1.0682:      0.3314:     -0.1295:      0.2708:     -0.5330:          29:          29:          28:      0.0004
    19:    6:1...(.......:     -0.7402:     -0.5041:     -0.4952:     -0.5166:      0.0754:     -0.7094:     -1.1146:     -0.1455:     -0.4212:     -1.8474:          26:          32:          22:      0.0033
    20:   40:C...1.......:      0.2971:      0.3328:      0.4321:      0.2688:      0.5037:      1.0777:     -1.0895:      0.6430:      0.2886:      0.6955:          24:          23:           9:      0.0067
    21:  149:n...........:     -0.5206:     -0.2159:      0.0882:     -0.6576:     -0.1205:     -0.9661:     -0.3289:     -0.6471:     -0.2952:      0.0107:          24:          15:          19:      0.0038
    22:  155:n...c.......:     -1.2431:     -0.7953:     -0.9278:     -0.3015:     -0.5045:     -0.6146:     -0.5141:     -0.0836:      0.0695:     -1.7730:          23:          13:          18:      0.0045
    23:   41:C...2.......:      0.0894:      0.5389:      0.6760:      0.1557:      0.4307:     -0.3471:      0.4372:     -0.0248:      0.2017:      1.4013:          19:          15:          14:      0.0025
    24:  101:S...(.......:      0.7081:     -0.2085:      0.8036:      1.1130:      0.8350:      0.4216:     -0.7376:      0.9735:      0.3626:      0.7073:          19:          18:          11:      0.0041
    25:  135:c...3.......:     -0.5222:      0.1314:     -0.5396:      0.0491:      0.0085:     -0.6030:      0.8483:     -0.1557:     -0.0493:     -1.0442:          16:           9:           4:      0.0104
    26:   77:N...=.......:      0.2401:     -1.2641:     -0.2366:      0.3455:     -0.0816:     -0.8163:     -1.1338:     -0.6625:     -0.4283:     -2.4469:          13:           6:           4:      0.0098
    27:   49:F...(.......:     -0.5343:     -0.3165:      0.1140:      0.3547:     -0.0880:      0.4450:     -0.3586:      0.2339:     -0.0376:     -0.3236:          12:           9:          11:      0.0022
    28:   50:F...........:      0.2507:      0.6241:     -0.4809:     -0.5093:     -0.1708:     -0.3088:      0.0535:      0.1078:     -0.0360:      0.2305:          12:           9:          13:      0.0029
    29:  109:S...C.......:      0.6811:      0.6699:      1.0745:      1.1501:      0.0250:      1.2304:      0.0722:      0.9193:     -0.4624:      1.9523:          12:          14:          11:      0.0022
    30:    9:2...(.......:     -0.6543:     -0.5530:      1.0106:      0.3574:      0.9011:      0.6234:     -0.2375:      0.6144:      1.1788:      0.6330:          11:          21:           9:      0.0077
    31:  115:\...........:      0.1056:      1.0393:      0.4503:      0.6293:      0.3122:      0.1242:     -0.2970:      0.9256:      0.2181:     -0.3080:          11:          12:           5:      0.0066
    32:   68:Cl..C.......:         0.0:         0.0:         0.0:         2.7:         0.9:         2.2:         4.2:         1.6:         1.1:         2.3:           9:           2:           5:      0.0110
    33:  118:\...C.......:      0.5041:     -0.4824:      0.0653:      0.4845:     -0.1664:      0.2585:     -0.2000:     -0.2643:     -0.0840:      0.9250:           9:          12:           5:      0.0071
    34:  150:n...1.......:      0.2776:     -0.0824:     -0.1467:     -0.7053:     -0.3792:      0.9294:     -0.9412:      0.1896:     -0.4765:     -0.7922:           9:           6:          11:      0.0049
    35:   73:N...1.......:      1.5773:     -0.0968:      1.5998:     -0.9663:      0.0518:     -0.9176:      1.9060:      0.3151:      0.3610:      1.2707:           8:           9:           9:      0.0012
    36:    5:/...........:      1.4824:     -0.7113:      0.8666:     -0.2670:     -0.1611:      0.5860:      1.6450:      0.7380:      0.8887:     -0.4903:           7:          10:           7:      0.0034
    37:   74:N...2.......:         0.0:         0.0:         0.0:         0.0:         1.2:         0.0:         0.0:        -1.5:         0.0:        -0.1:           7:           6:           6:      0.0012
    38:   95:P...(.......:         0.0:         0.0:         0.0:         1.2:         0.0:         0.0:         0.1:         0.3:         0.0:         1.2:           7:          10:           7:      0.0034
    39:   96:P...........:         0.0:         0.0:         0.0:         1.1:         0.0:         0.0:         0.3:         0.3:         0.0:         1.5:           7:          10:           7:      0.0034
    40:    4:/...(.......:         0.0:         0.0:        -1.4:        -0.6:        -0.7:         0.0:        -2.1:        -1.3:        -1.6:        -0.3:           6:           5:           1:      0.0105
    41:   29:=...1.......:         0.0:         0.0:         1.3:        -0.3:         1.0:         1.7:         0.0:         0.0:         0.0:         1.4:           6:           4:           1:      0.0115
    42:   30:=...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         4.2:         0.0:         4.7:           6:           4:           2:      0.0084
    43:   65:Cl..1.......:      0.4027:      0.9180:      0.0677:      1.1193:      0.7352:      2.1640:      3.4035:     -0.0767:      1.3144:      2.0585:           6:           6:          10:      0.0048
    44:  121:\...N.......:         0.0:         0.0:         0.0:         1.1:         0.0:         0.0:         1.4:         0.0:         0.0:         2.6:           6:           3:           0:      1.0000
    45:   69:N...#.......:         0.0:         1.6:         1.4:         1.5:         1.3:         1.2:         3.7:         1.2:         2.3:         0.0:           5:           8:           7:      1.0000
    46:  114:\...(.......:         0.0:         0.0:         0.0:         0.6:         0.0:         0.0:         2.2:         0.0:         0.0:         0.0:           5:           7:           2:      1.0000
    47:  122:\...O.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           5:           1:           0:      1.0000
    48:  128:[N+]........:         0.0:         1.3:         1.7:         2.2:         0.6:         1.4:         0.0:         1.6:         0.0:         0.0:           5:           6:           4:      1.0000
    49:  129:[O-]........:         0.0:         1.7:         1.9:         1.8:         2.1:         3.2:         0.0:         1.7:         0.0:         0.0:           5:           6:           4:      1.0000
     1:   11:2...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           4:           3:           3:      1.0000
     2:   72:N.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           4:           1:           0:      1.0000
     3:  110:S...N.......:         0.0:         0.0:         0.0:         4.9:         0.0:         4.2:         0.0:         0.0:         0.0:         0.0:           4:           5:           1:      1.0000
     4:  112:S...P.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           4:           2:           2:      1.0000
     5:   39:C.../.......:         0.0:         0.0:         1.9:         0.0:         1.4:         0.0:         0.0:         0.0:         1.7:         0.0:           3:          10:           7:      1.0000
     6:  106:S...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           0:           0:      1.0000
     7:  143:c...N.......:         0.0:         0.0:         0.0:         0.0:         0.0:        -1.8:        -0.4:        -0.9:        -1.2:         0.0:           3:           3:           8:      1.0000
     8:  152:n...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           1:           2:      1.0000
     9:  154:n...C.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           3:           2:      1.0000
    10:   12:3...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.2:         0.0:           2:          10:           6:      1.0000
    11:   16:3...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           0:           2:      1.0000
    12:   52:F...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           0:           1:      1.0000
    13:   56:Br..........:         0.0:         2.2:         2.2:         4.1:         2.0:         3.6:         3.0:         0.0:         2.5:         0.0:           2:           6:           4:      1.0000
    14:   75:N...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           3:           0:      1.0000
    15:   80:N...N.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           3:           2:      1.0000
    16:  100:P...O.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           6:           4:      1.0000
    17:  103:S.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           0:           0:      1.0000
    18:  104:S...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           2:           1:      1.0000
    19:  124:[C@@H]......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           5:           3:      1.0000
    20:  125:[C@@].......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           1:           1:      1.0000
    21:  126:[C@H].......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           4:           2:      1.0000
    22:  145:c...S.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           3:           1:      1.0000
    23:  165:s...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           2:           3:      1.0000
    24:    8:1.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           0:      1.0000
    25:   15:3...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           0:      1.0000
    26:   18:4...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           5:           2:      1.0000
    27:   43:C...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           4:           1:      1.0000
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