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:   28:C...(.......:      0.9307:      1.8756:      0.6906:      1.2051:      1.6416:      1.5423:      0.7933:      0.2766:      1.3536:      1.0557:          68:          63:          63:      0.0004
     2:   36:C...C.......:      2.2994:      1.1775:      1.8667:      0.8052:      4.8219:      0.2335:      2.0323:      0.9695:      2.2778:      2.3112:          42:          30:          33:      0.0021
     3:   46:N...1.......:      2.2604:      1.7882:      1.7382:      2.2578:      4.3075:      2.6187:      0.8797:      2.2516:      1.3112:      0.6886:          20:          21:          15:      0.0021
     4:    9:2...(.......:      0.2213:      1.3943:      1.1972:      1.4389:      3.3024:      0.4443:      0.4269:      0.7774:      0.8074:      0.5799:          18:          17:          21:      0.0014
     5:   49:N...=.......:      0.8390:      1.5911:      0.4888:      0.6671:      0.9558:      1.9808:      0.5170:      2.1037:      1.1013:      0.9423:          14:          10:           9:      0.0029
     6:  100:n...c.......:      1.3698:      1.3065:      1.8525:      1.3122:      1.4337:      1.3046:      0.5122:      0.4309:      0.7686:      1.9328:          14:          21:          18:      0.0027
     7:   22:=...1.......:      4.1229:      2.0608:      2.5654:      3.2292:      2.3537:      4.0924:      4.5741:      2.8806:      1.1082:      3.2181:          10:           9:           9:      0.0006
     1:    3:(...........:     -0.2419:     -0.7305:     -0.4858:     -0.7233:     -1.4999:     -0.3004:     -0.1003:     -0.6799:     -0.6226:     -0.4054:         102:         100:         100:      0.0000
     2:   31:C...1.......:     -0.7739:     -1.4877:     -1.0070:     -0.6768:     -2.2739:     -0.4167:     -1.6093:     -0.1164:     -1.4107:     -0.9980:          19:          21:          17:      0.0014
     1:   20:=...(.......:     -0.2656:     -0.7564:     -0.2905:     -1.0828:     -1.4750:     -0.2759:     -0.0442:     -0.3797:     -0.8374:      0.0874:         102:          99:         100:      0.0001
     2:   21:=...........:     -0.4045:      0.0362:     -0.0832:     -0.6025:     -0.0232:     -0.2198:     -0.6443:     -0.6186:     -0.6333:     -0.4101:         102:          99:         100:      0.0001
     3:   52:O...(.......:     -0.6498:     -0.7635:     -0.3491:      0.8960:     -1.3415:     -0.7916:     -0.3741:     -0.0164:     -0.3231:     -0.2260:         102:          99:         100:      0.0001
     4:   53:O...........:      0.2751:     -0.4649:      0.0507:     -0.8662:      0.2697:      0.5755:     -0.3822:      0.6699:     -0.2099:     -0.1822:         102:          99:         100:      0.0001
     5:   57:O...=.......:     -0.2697:      0.0525:     -0.4033:     -0.1117:     -0.1179:     -0.4013:     -0.4418:     -0.8346:      0.3100:     -0.5576:         102:          99:         100:      0.0001
     6:    2:(...(.......:     -0.4271:     -0.4147:     -0.3197:      0.5011:     -0.5455:     -0.4909:     -0.4104:     -0.5175:     -0.2163:     -0.6874:          94:          90:          91:      0.0002
     7:   44:N...........:     -0.4048:      0.1856:     -0.1070:      0.5277:      0.7001:     -0.2852:     -0.4336:      0.5787:      0.4888:      0.2217:          82:          68:          67:      0.0012
     8:   29:C...........:      0.4286:      1.3006:      1.0159:      1.0426:      1.7894:     -0.1588:      0.7688:      0.7034:      0.7587:      1.0594:          74:          69:          67:      0.0005
     9:   43:N...(.......:      0.0915:      0.6727:      0.1180:      0.7592:      0.8083:      0.1457:      0.6269:     -0.0362:      0.3931:     -0.2927:          74:          62:          63:      0.0011
    10:    7:1...........:     -0.4324:      0.3056:      0.3412:      0.4755:     -0.3475:     -0.9276:      1.1948:      0.6403:      1.1573:      1.1643:          69:          76:          69:      0.0008
    11:   70:[N+]........:     -0.6675:      0.5528:     -0.6313:     -0.7538:     -0.2264:     -1.5941:     -0.5510:      0.9019:     -0.2021:     -0.5596:          63:          65:          66:      0.0004
    12:   72:[O-]........:     -0.2363:     -0.8406:      0.0673:     -0.9255:     -0.2214:      0.9279:     -0.3149:     -0.9134:     -0.4521:     -0.2485:          63:          66:          66:      0.0004
    13:    6:1...(.......:      0.5823:      0.4551:     -0.4824:      0.5006:      0.0398:      0.3506:     -0.2311:      1.1045:      0.5931:     -0.7043:          56:          60:          57:      0.0006
    14:   78:c...(.......:      1.3249:      0.8180:      1.1770:      1.3658:      0.7771:      1.0158:     -0.0533:      0.9274:      1.2808:      1.4643:          56:          57:          55:      0.0002
    15:   79:c...........:     -0.1479:      0.6317:      0.2219:     -0.0969:      2.5927:      0.9743:      1.1491:      0.7423:      0.3431:      0.0969:          56:          59:          55:      0.0005
    16:   81:c...1.......:      0.4717:      1.3546:     -0.4579:      1.5150:      0.2905:      0.1508:      0.5177:     -0.6760:     -0.3959:      0.3107:          52:          56:          53:      0.0006
    17:   91:c...c.......:      1.2740:      1.2657:      2.1240:     -0.1282:      2.2546:     -0.3264:     -0.2841:      0.7859:      1.4090:      0.4651:          41:          36:          42:      0.0010
    18:   58:O...C.......:      1.0746:      1.5672:      0.9629:     -0.0969:      3.8957:      1.0634:      1.1334:      1.0907:      1.4966:      1.2461:          25:          16:          20:      0.0028
    19:   50:N...C.......:      1.7095:     -0.3443:      0.8724:     -0.9617:      0.7859:      1.3221:      0.9499:      0.9526:     -0.0878:      0.8317:          24:          21:          25:      0.0011
    20:   35:C...=.......:      0.1026:     -0.4400:      0.1662:      0.7099:      1.6221:      0.6222:      0.4321:      0.8157:      0.7332:      0.0921:          23:          19:          18:      0.0015
    21:   93:n...........:     -1.2497:     -2.1476:     -0.8523:      0.9363:      0.3761:      0.8985:     -1.4927:      0.3372:     -1.3675:     -1.0755:          23:          28:          22:      0.0016
    22:   10:2...........:      0.2357:     -0.0540:     -0.3795:      1.4224:      0.2258:      1.2485:      0.3573:      0.7514:     -0.6120:      0.7237:          22:          22:          25:      0.0010
    23:   92:n...(.......:      1.5868:      1.8328:      1.7505:      0.7634:      0.1715:      0.3497:      0.8785:     -0.6187:      2.0499:      1.3753:          15:          22:          17:      0.0027
    24:   82:c...2.......:      0.7480:      0.8108:      0.1802:      1.7503:      1.4236:     -1.1477:      0.5396:      0.2946:      1.0683:      0.9004:          14:          12:          11:      0.0015
    25:   87:c...N.......:         0.0:         2.1:         2.2:         3.2:         3.2:         3.7:         1.7:         2.6:         2.1:         4.0:          13:           8:           8:      0.0033
    26:   94:n...1.......:      0.1026:      0.5641:     -0.6223:      0.7152:     -1.4156:     -1.0226:      0.0268:     -0.4142:     -0.5366:     -1.2746:          13:          17:          14:      0.0019
    27:  101:n...n.......:      0.4241:     -1.4778:     -0.9540:     -1.1623:     -2.1649:     -1.0519:     -1.2578:     -1.3331:     -1.5350:     -1.7698:          13:          12:           5:      0.0052
    28:   12:3...(.......:      2.1380:     -1.3897:      1.1400:      1.1722:      1.9976:     -1.7542:      1.4684:     -0.2610:      1.7541:      2.3268:          10:           8:           7:      0.0022
    29:   13:3...........:     -1.0408:      0.0397:     -1.4228:     -0.7552:     -2.2559:      0.6198:     -1.3029:     -0.7151:     -0.7253:     -1.9483:          10:          10:           7:      0.0022
    30:   32:C...2.......:      0.6901:     -1.5557:     -0.2281:     -1.0625:     -1.2909:     -1.2418:      0.0655:     -1.2084:     -0.1487:     -0.2779:          10:           9:          11:      0.0013
    31:   47:N...2.......:     -0.1143:     -2.5229:      0.1407:     -1.6265:     -3.0353:     -1.2156:     -1.1583:     -0.8129:     -2.3556:     -2.3514:           8:           8:           7:      0.0009
    32:   83:c...3.......:         0.0:         0.7:        -0.4:         1.6:        -1.4:        -0.9:         0.1:        -0.2:         0.0:        -0.0:           7:           6:           4:      0.0034
    33:   95:n...2.......:     -0.1072:      0.7925:     -0.5800:     -0.8821:     -1.8850:     -2.3440:      1.3462:      0.2559:      1.1617:     -0.0299:           7:           8:           9:      0.0018
    34:   23:=...2.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           5:           3:           5:      1.0000
    35:   51:N...N.......:         0.0:        -2.1:         0.0:        -1.5:         0.0:        -1.2:         0.0:        -0.9:        -1.8:         0.0:           5:           2:           3:      1.0000
    36:   77:[nH]........:         0.0:         2.1:         1.9:         1.1:         3.5:         3.7:         0.9:         2.6:         1.7:         0.0:           5:           5:           5:      1.0000
     1:   59:O...N.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           4:           4:           1:      1.0000
     2:   74:[N].........:         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
     3:  103:o...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           4:           8:           6:      1.0000
     4:   11:2...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           3:           4:      1.0000
     5:   33:C...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           5:           3:      1.0000
     6:   68:^...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           2:           3:      1.0000
     7:   73:[NH4+]......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           2:           3:      1.0000
     8:  104:o...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           3:           6:           3:      1.0000
     9:    1:#...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           0:           3:      1.0000
    10:   24:=...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           1:           2:      1.0000
    11:   27:C...#.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           0:           3:      1.0000
    12:   67:^...(.......:         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
    13:   75:[n+]........:         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
    14:   88:c...O.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           2:           1:           2:      1.0000
    15:    5:/...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           4:           4:      1.0000
    16:   15:4...(.......:         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
    17:   16:4...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           5:           1:      1.0000
    18:   26:=...=.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           2:      1.0000
    19:   37: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:   38: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:   42:N...#.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           2:      1.0000
    22:   45:N.../.......:         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
    23:   48:N...3.......:         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
    24:   55:O...1.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           1:      1.0000
    25:   60:\...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           2:      1.0000
    26:   61:\...........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           3:      1.0000
    27:   63:\...N.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           0:           2:      1.0000
    28:   71:[N-]........:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           2:      1.0000
    29:   76:[n-]........:         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
    30:   80:c.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           1:      1.0000
    31:   84:c...4.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           5:           0:      1.0000
    32:   86:c...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
    33:   90: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
    34:   96:n...3.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           1:           1:      1.0000
    35:   99:n...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
    36:  105:o...2.......:         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
    37:  106:o...3.......:         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
    38:  108:o...n.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           1:           5:           3:      1.0000
    39:    4:/...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           2:           3:      1.0000
    40:    8:1.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           2:           1:      1.0000
    41:   14:3...2.......:         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
    42:   17:4...2.......:         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
    43:   18:5...(.......:         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:   19:5...........:         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:   25:=...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
    46:   30:C.../.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           3:           3:      1.0000
    47:   34:C...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
    48:   39:Cl..(.......:         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
    49:   40:Cl..........:         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
    50:   41:Cl..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
    51:   54: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
    52:   56:O...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
    53:   62:\...C.......:         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
    54:   64:[C@@H]......:         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
    55:   65:[C@H].......:         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
    56:   66:[C].........:         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
    57:   69:^...^.......:         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
    58:   85:c...5.......:         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
    59:   89:c...\.......:         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
    60:   97:n...4.......:         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
    61:   98:n...C.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           2:           0:      1.0000
    62:  102:o...(.......:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:         0.0:           0:           2:           0:      1.0000
    63:  107:o...4.......:         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

