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: 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:   47:C...C.......:      0.5332:      0.5377:      0.4388:      0.6514:      0.3923:      0.3157:      0.2896:      0.3851:      0.3440:      0.6035:          68:          62:          62:      0.0009
     2:   46:C...=.......:      0.0419:      0.0613:      0.2890:      0.3575:      0.2655:      0.0645:      0.3641:      0.2159:      0.1554:      0.5382:          66:          61:          66:      0.0009
     3:    9:2...........:      0.6696:      0.2088:      0.3808:      0.3216:      0.2234:      0.4318:      0.9264:      0.3176:      0.2374:      0.2966:          39:          31:          54:      0.0054
     4:   80:O...C.......:      0.3985:      0.1703:      0.6769:      0.5408:      0.4760:      0.1965:      0.5982:      0.5407:      0.3846:      0.5273:          18:          24:          14:      0.0049
     5:   79:O...=.......:      0.3638:      1.1688:      0.0372:      0.3896:      0.2898:      0.6141:      0.3817:      0.0919:      0.3364:      0.1057:          14:          11:          14:      0.0023
     6:   82:P...(.......:      1.0022:      1.1577:      1.0324:      0.6998:      0.8794:      1.0465:      0.7163:      0.7234:      0.7444:      0.7798:           9:           9:          11:      0.0021
     7:   83:P...........:      0.6217:      1.3708:      1.1840:      0.8394:      0.1842:      1.0285:      1.1935:      1.5205:      0.4515:      0.9641:           9:           9:          11:      0.0021
     1:    7:1...........:     -0.4723:     -1.1955:     -0.6284:     -0.7646:     -0.5621:     -0.6509:     -0.7657:     -0.5329:     -0.6352:     -0.2643:          66:          66:          65:      0.0000
     2:   73:O...........:     -1.0557:     -0.9543:     -1.0388:     -0.6928:     -0.7933:     -0.6991:     -1.0096:     -0.9859:     -0.6373:     -0.9999:          27:          31:          20:      0.0039
     3:   72:O...(.......:     -0.3058:     -0.4883:     -0.5702:     -0.8214:     -0.3178:     -0.3860:     -0.2378:     -0.5799:     -0.4179:     -0.4820:          23:          26:          18:      0.0033
     4:   42:C...3.......:     -0.3114:     -0.9246:     -0.7023:     -0.2908:     -0.2528:     -0.8152:     -0.6083:     -0.4777:     -0.3336:     -0.5093:           8:          10:          11:      0.0031
     1:   29:=...........:      0.2179:      0.2926:     -0.0293:      0.0260:     -0.0825:      0.1424:     -0.3435:      0.1781:      0.0666:     -0.2857:          71:          69:          68:      0.0003
     2:   38:C...........:      0.1767:      0.2896:      0.0580:     -0.1826:     -0.0115:      0.2325:      0.0786:      0.1464:     -0.0244:      0.0342:          71:          71:          70:      0.0000
     3:   40:C...1.......:     -0.5112:      0.1621:      0.0376:      0.0466:      0.1257:     -0.0030:      0.0559:     -0.2190:      0.0687:     -0.4728:          65:          65:          65:      0.0001
     4:    3:(...........:      0.4203:     -0.0570:      0.7370:      0.6128:      0.5897:     -0.1689:      0.3032:      0.5685:      0.3795:      0.6436:          64:          68:          68:      0.0007
     5:   37:C...(.......:     -0.0288:      0.2169:     -0.1499:      0.0412:     -0.1310:      0.2033:      0.0081:     -0.0519:     -0.0350:      0.0501:          64:          68:          68:      0.0007
     6:   30:=...1.......:      0.6109:      0.6219:      0.2930:      0.4752:      0.2422:      0.2373:      0.6126:     -0.1985:      0.4885:     -0.2664:          62:          58:          59:      0.0006
     7:   28:=...(.......:      0.0443:      0.0020:     -0.0242:      0.0240:     -0.0523:      0.1449:      0.3431:      0.0589:     -0.0480:      0.1746:          51:          59:          60:      0.0016
     8:   41:C...2.......:     -0.1873:     -0.3901:      0.0622:      0.0424:      0.0057:     -0.2999:     -0.2810:     -0.0852:     -0.0190:      0.1442:          38:          29:          52:      0.0056
     9:    6:1...(.......:     -0.5174:      0.4154:     -0.6328:     -0.5653:     -0.4641:      0.2366:     -0.5220:     -0.8112:     -0.2462:     -0.9135:          35:          31:          36:      0.0015
    10:   31:=...2.......:      0.2476:      0.1712:     -0.2998:     -0.1631:     -0.1716:     -0.1838:     -0.2348:     -0.2401:     -0.0748:     -0.0630:          34:          22:          50:      0.0076
    11:   56:Cl..(.......:      0.0024:      0.4774:     -0.0641:     -0.0239:     -0.1084:      0.1688:     -0.0619:      0.0807:      0.0162:      0.0010:          32:          36:          48:      0.0041
    12:   57:Cl..........:      0.4009:      0.3206:     -0.0084:      0.0466:      0.0615:      0.6369:      0.1869:      0.0379:     -0.0984:      0.3463:          32:          37:          49:      0.0042
    13:    2:(...(.......:     -0.3313:     -0.0528:     -0.4211:     -0.6591:     -0.3868:      0.0978:     -0.1390:     -0.6239:     -0.2293:     -0.9351:          18:          16:          18:      0.0012
    14:    8:2...(.......:     -0.2084:      0.4504:     -0.2906:     -0.2041:      0.0564:      0.1264:     -0.2275:     -0.1223:     -0.1672:     -0.5014:          16:          16:          27:      0.0054
    15:   59:Cl..2.......:     -0.2925:      0.6138:      0.1825:      0.1307:      0.4902:     -0.1112:     -0.1591:      0.1457:      0.1454:     -0.3513:          10:           8:          17:      0.0074
    16:   13:3...........:      0.0792:      0.6458:      0.2984:      0.2391:     -0.0771:      0.6558:      0.4752:      0.1551:      0.6045:      0.1924:           9:          11:          12:      0.0028
    17:   85:S...(.......:     -0.4948:      0.2265:     -0.1476:     -0.3422:     -0.1488:      0.2207:     -0.3201:      0.0541:      0.3010:     -0.2462:           9:          11:           6:      0.0053
    18:   86:S...........:      0.0794:      0.5683:      0.0621:      0.5199:      0.1199:      0.4475:      0.2465:     -0.1445:     -0.0578:     -0.0945:           9:          11:           6:      0.0053
    19:   58:Cl..1.......:      0.3123:      0.4475:      0.5821:      0.1759:      0.4764:      0.0608:      0.5131:      0.1824:      0.5990:     -0.4374:           8:          17:          15:      0.0063
    20:   65:N...........:     -0.4776:     -0.5048:     -0.3571:     -0.1869:     -0.8613:      0.0562:     -0.5607:     -0.9457:     -0.7201:     -1.1203:           8:          11:           4:      0.0085
    21:   84:P...O.......:      0.0019:      0.4389:     -0.5056:      0.2361:     -0.0927:      0.6904:     -0.2441:     -0.1118:     -0.2773:      0.2893:           7:           8:          10:      0.0035
    22:   88:S...=.......:      0.1211:     -0.4877:     -0.6206:     -0.4589:     -0.5850:     -0.6494:     -0.5039:     -0.6541:     -0.4093:      0.3518:           7:           6:           6:      0.0015
    23:   89:S...C.......:      0.1738:     -0.4272:     -0.3773:     -0.1954:     -0.1207:     -0.3433:     -0.2112:      0.0001:     -0.2768:      0.0731:           6:           7:           1:      0.0120
    24:   17:4...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:        -0.3:        -0.1:           5:           4:           7:      0.0055
    25:   32:=...3.......:      0.5550:      1.6625:      1.0145:      0.9113:      0.8754:      1.0978:      0.4411:      0.8652:     -0.1672:      1.2898:           5:           6:           8:      0.0046
    26:   43:C...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:        -0.0:        -0.2:           5:           4:           6:      0.0039
    27:   69:N...=.......:         0.0:         1.8:         0.0:         0.0:         1.5:         0.0:         1.5:         1.1:         1.1:         1.3:           5:           6:           1:      0.0117
    28:   12:3...(.......:         0.0:         0.1:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:        -0.1:           4:           6:           6:      0.0037
    29:   33:=...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.3:           4:           2:           5:      0.0079
    30:   70:N...C.......:         0.0:        -0.1:         0.9:         0.8:         0.3:         0.4:         0.1:         0.6:         0.2:         0.7:           4:           6:           2:      0.0093
    31:    4:/...(.......:         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
    32:    5:/...........:         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
    33:   11:2...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           4:           2:      1.0000
    34:   39:C.../.......:         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
    35:   64:N...(.......:         0.0:        -0.2:        -0.8:        -0.9:        -0.1:        -0.6:        -0.4:        -0.6:        -0.0:         0.0:           3:           9:           3:      1.0000
    36:   75:O...1.......:         0.0:        -0.2:         0.0:         0.0:        -0.3:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           3:           1:      1.0000
    37:   91:S...P.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           1:           1:      1.0000
     1:   20:4...3.......:         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
     2:   50:Br..(.......:         0.0:         0.4:         0.0:         0.0:         0.0:         0.4:         0.0:         0.0:         0.0:         0.0:           2:           5:           1:      1.0000
     3:   51:Br..........:         0.0:         0.9:         0.0:         0.0:         0.0:         0.6:         0.0:         0.0:         0.0:         0.0:           2:           5:           1:      1.0000
     4:   52:Br..1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           2:           0:      1.0000
     5:   67:N...1.......:         0.0:         0.0:         0.0:         0.0:        -0.0:         0.0:        -0.2:         0.0:         0.0:         0.0:           2:           4:           1:      1.0000
     6:   68:N...2.......:         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
     7:  100:[N+]........:         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
     8:  101:[O-]........:         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
     9:    1:#...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           1:      1.0000
    10:   10:2.../.......:         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
    11:   14:3...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
    12:   15:3...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           2:           1:      1.0000
    13:   16:4...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           3:           1:      1.0000
    14:   21:5...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.2:         0.0:           1:           1:           5:      1.0000
    15:   22:5...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:        -0.2:         0.0:           1:           3:           7:      1.0000
    16:   34:=...5.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           2:           5:      1.0000
    17:   36:C...#.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           1:      1.0000
    18:   44:C...5.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.1:         0.0:           1:           3:           7:      1.0000
    19:   48:F...(.......:         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
    20:   49:F...........:         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
    21:   53:Br..2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           2:           0:      1.0000
    22:   63:N...#.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           1:      1.0000
    23:   66:N.../.......:         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
    24:   74:O.../.......:         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
    25:   77:O...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           2:           0:      1.0000
    26:   81:O...N.......:         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
    27:   92:\...........:         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
    28:   93:\...2.......:         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
    29:   94:\...C.......:         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
    30:   96:[C@@H]......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           3:           2:      1.0000
    31:   97:[C@@].......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           3:           2:      1.0000
    32:   98:[C@H].......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           3:           2:      1.0000
    33:   99:[C@]........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           3:           2:      1.0000
    34:   18:4...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    35:   19:4...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           1:      1.0000
    36:   23:5...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    37:   24:5...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           1:      1.0000
    38:   25:6...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           2:      1.0000
    39:   26:6...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           2:      1.0000
    40:   27:6...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    41:   35:=...6.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           2:      1.0000
    42:   45:C...6.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           2:      1.0000
    43:   54:I...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    44:   55:I...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    45:   60:Cl..3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    46:   61:Cl..5.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           1:      1.0000
    47:   62:Cl..C.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    48:   71:N...N.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    49:   76:O...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           4:           1:      1.0000
    50:   78:O...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           1:      1.0000
    51:   87:S...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    52:   90:S...O.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           1:           0:      1.0000
    53:   95:\...Cl......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           0:           0:      1.0000

