TABLE
0,1
"EXCEL"
VECTORS
0,28
""
TUPLES
0,42
""
DATA
0,0
""
-1,0
BOT
1,0
"Name Data Set: The QSPR for amide-bromide complexation;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"What: 1 chemical response, 39 properties, 22 compounds;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Source: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Original Reference: Cajan, M. et al., Stability of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships, Journal of Chemical Information and Computer Sciences, in press, 2000;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Data: "
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"No."
1,0
"Formula"
1,0
"Kass"
1,0
"MM"
1,0
"MS"
1,0
"MV"
1,0
"IM1s"
1,0
"IM2s"
1,0
"IM3s"
1,0
"IM1l"
1,0
"IM2l"
1,0
"IM3l"
1,0
"EV"
1,0
"FI"
1,0
"Rtop"
1,0
"Btop"
1,0
"Wtop"
1,0
"Sim"
1,0
"SimQ"
1,0
"SimS"
1,0
"     qX"
1,0
"    qH"
1,0
"   qY"
1,0
"   Q"
1,0
"D(XH)"
1,0
"D(XY)"
1,0
"Dsum"
1,0
"Tor"
1,0
"Tdip"
1,0
"sigCO"
1,0
"sigNH"
1,0
"sigtot"
1,0
"ES-CO"
1,0
"ES-NH"
1,0
"ES-tot"
1,0
"mNH"
1,0
"mCAr"
1,0
"mNAr"
1,0
"mCN"
1,0
"mCO"
1,0
"msum"
1,0
"mAr"
-1,0
BOT
0,1
V
1,0
"C6F5-CONH-o-F-C6H4"
0,62
V
0,305.19
V
0,239.91
V
0,189.94
V
0,129.2
V
0,555.11
V
0,655.28
V
0,12.03
V
0,2.8
V
0,2.37
V
0,335.06
V
0,3.99
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.4876
V
0,0.117
V
0,0.8583
V
0,-0.1453
V
0,0.3748
V
0,-0.2027
V
0,0.0268
V
0,2.27
V
0,3.92
V
0,8.41
V
0,41
V
0,2.6879
V
0,0.46
V
0,0
V
0,0.46
V
0,-0.92
V
0,-0.46
V
0,-0.14
V
0,0.9245
V
0,1.0052
V
0,0.9327
V
0,1.208
V
0,1.9361
V
0,6.0065
V
0,1.9379
V
-1,0
BOT
0,2
V
1,0
"o-F-C6H4-CONH-C6H5"
0,64
V
0,215.24
V
0,212.03
V
0,144.49
V
0,55.35
V
0,326.92
V
0,380.27
V
0,14.6
V
0,2.47
V
0,2.13
V
0,321.2
V
0,3.08
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.9235
V
0,0.8795
V
0,0.9675
V
0,-0.2313
V
0,0.3651
V
0,0.1708
V
0,0.3046
V
0,1.95
V
0,3.74
V
0,7.96
V
0,11.59
V
0,2.8896
V
0,0
V
0,0
V
0,0
V
0,-0.46
V
0,0
V
0,-0.46
V
0,0.9258
V
0,1.0516
V
0,0.9729
V
0,1.1848
V
0,1.8334
V
0,5.9683
V
0,2.0244
V
-1,0
BOT
0,3
V
1,0
"C6H5-CONH-C6H5"
0,145
V
0,197.25
V
0,205.65
V
0,137.62
V
0,41.81
V
0,316.8
V
0,357.01
V
0,20.44
V
0,2.7
V
0,2.39
V
0,552.44
V
0,2.9
V
0,11.93
V
0,2.05
V
0,1519
V
0,1
V
0,1
V
0,1
V
0,0.1287
V
0,0.2967
V
0,0.1774
V
0,0.6028
V
0,1.99
V
0,3.82
V
0,8.07
V
0,16.2
V
0,3.4358
V
0,0
V
0,0
V
0,0
V
0,0
V
0,0
V
0,0
V
0,0.9585
V
0,1.0723
V
0,0.9726
V
0,1.1675
V
0,1.8585
V
0,6.0293
V
0,2.0449
V
-1,0
BOT
0,4
V
1,0
"m-F-C6H4-CONH-C6H5"
0,210
V
0,215.24
V
0,218.07
V
0,150.31
V
0,61.48
V
0,365.54
V
0,420.05
V
0,16.17
V
0,2.72
V
0,2.37
V
0,436.33
V
0,3.08
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.861
V
0,0.7954
V
0,0.9267
V
0,0.1714
V
0,0.31
V
0,0.1748
V
0,0.6562
V
0,2.12
V
0,3.98
V
0,8.37
V
0,25.06
V
0,1.9716
V
0,0.06
V
0,0
V
0,0.06
V
0,0
V
0,0
V
0,0
V
0,0.9551
V
0,1.0468
V
0,0.9584
V
0,1.1787
V
0,1.8611
V
0,6
V
0,2.0052
V
-1,0
BOT
0,5
V
1,0
"3-pyridyl-CONH-C6H5"
0,258
V
0,198.24
V
0,211.19
V
0,137.14
V
0,41.87
V
0,315.53
V
0,354.89
V
0,18.22
V
0,2.42
V
0,2.15
V
0,396.6
V
0,2.85
V
0,11.5
V
0,2.11
V
0,1380
V
0,0.8406
V
0,0.714
V
0,0.9673
V
0,0.0242
V
0,0.3174
V
0,0.1819
V
0,0.5235
V
0,2.05
V
0,3.87
V
0,8.19
V
0,21.59
V
0,1.4384
V
0,0.73
V
0,0
V
0,0.73
V
0,0
V
0,0
V
0,0
V
0,0.9537
V
0,1.0711
V
0,0.9574
V
0,1.1804
V
0,1.8773
V
0,6.0398
V
0,2.0285
V
-1,0
BOT
0,6
V
1,0
"C6H5-CONH-p-F-C6H4"
0,297
V
0,215.24
V
0,213.64
V
0,144.91
V
0,41.79
V
0,418.38
V
0,458.54
V
0,26.89
V
0,2.67
V
0,2.45
V
0,741.49
V
0,3.08
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.9384
V
0,0.8973
V
0,0.9795
V
0,0.1265
V
0,0.2814
V
0,0.1914
V
0,0.5993
V
0,1.99
V
0,3.84
V
0,8.11
V
0,16.35
V
0,4.4058
V
0,0
V
0,0.34
V
0,0.34
V
0,0
V
0,0
V
0,0
V
0,0.9498
V
0,1.0802
V
0,0.9616
V
0,1.1559
V
0,1.8598
V
0,6.0074
V
0,2.0418
V
-1,0
BOT
0,7
V
1,0
"C6H5-CONH-m-F-C6H4"
0,340
V
0,215.24
V
0,214.36
V
0,147.46
V
0,56.34
V
0,382.16
V
0,434.59
V
0,19.84
V
0,2.93
V
0,2.57
V
0,625.48
V
0,3.08
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.8959
V
0,0.8541
V
0,0.9377
V
0,0.1239
V
0,0.2879
V
0,0.2352
V
0,0.647
V
0,2.07
V
0,3.91
V
0,8.28
V
0,23.92
V
0,2.9597
V
0,0
V
0,0.06
V
0,0.06
V
0,0
V
0,0
V
0,0
V
0,0.9457
V
0,1.0793
V
0,0.9412
V
0,1.1606
V
0,1.8707
V
0,5.9974
V
0,2.0205
V
-1,0
BOT
0,8
V
1,0
"C6H5-CONH-C6F5"
0,368
V
0,287.2
V
0,242.5
V
0,186.52
V
0,110.25
V
0,526.68
V
0,600.21
V
0,14.71
V
0,3.08
V
0,2.7
V
0,512.99
V
0,3.8
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.5924
V
0,0.3692
V
0,0.8156
V
0,0.125
V
0,0.2612
V
0,-0.138
V
0,0.2482
V
0,2.16
V
0,4.57
V
0,9.24
V
0,23.25
V
0,4.9407
V
0,0
V
0,0.46
V
0,0.46
V
0,0
V
0,-0.92
V
0,-0.92
V
0,0.9609
V
0,1.0751
V
0,0.8961
V
0,1.1119
V
0,1.922
V
0,5.9661
V
0,1.9712
V
-1,0
BOT
0,9
V
1,0
"p-F-C6H4-CONH-C6H5"
0,434
V
0,215.24
V
0,212.33
V
0,148.95
V
0,44.11
V
0,414.48
V
0,453.58
V
0,23.77
V
0,2.53
V
0,2.31
V
0,582.48
V
0,3.08
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.8879
V
0,0.8409
V
0,0.935
V
0,0.1316
V
0,0.3111
V
0,0.1749
V
0,0.6176
V
0,2.11
V
0,3.97
V
0,8.35
V
0,25.02
V
0,2.9063
V
0,0.34
V
0,0
V
0,0.34
V
0,0
V
0,0
V
0,0
V
0,0.9573
V
0,1.0773
V
0,0.961
V
0,1.1746
V
0,1.86
V
0,6.0301
V
0,2.0383
V
-1,0
BOT
0,10
V
1,0
"C6H5-CONH-2-pyridyl "
0,530
V
0,198.24
V
0,208.47
V
0,138.45
V
0,42
V
0,311.25
V
0,349.11
V
0,20.07
V
0,2.71
V
0,2.41
V
0,549.99
V
0,2.85
V
0,11.5
V
0,2.18
V
0,1394
V
0,0.8144
V
0,0.6715
V
0,0.9573
V
0,0.1257
V
0,0.3094
V
0,-0.6641
V
0,-0.229
V
0,2.11
V
0,4.22
V
0,8.66
V
0,25.87
V
0,1.6131
V
0,0
V
0,0.9
V
0,0.9
V
0,0
V
0,0
V
0,0
V
0,0.9272
V
0,1.0838
V
0,0.9542
V
0,1.1737
V
0,1.8521
V
0,5.991
V
0,2.038
V
-1,0
BOT
0,11
V
1,0
"m-F-C6H4-CONH- m-F-C6H4"
0,700
V
0,233.23
V
0,220.31
V
0,154.15
V
0,79.17
V
0,433.78
V
0,507.5
V
0,14.63
V
0,2.67
V
0,2.28
V
0,373.48
V
0,3.25
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.8613
V
0,0.7466
V
0,0.976
V
0,0.1742
V
0,0.3018
V
0,0.2228
V
0,0.6988
V
0,2.07
V
0,3.92
V
0,8.29
V
0,21.78
V
0,1.6787
V
0,0.06
V
0,0.06
V
0,0.12
V
0,0
V
0,0
V
0,0
V
0,0.9564
V
0,1.0425
V
0,0.9588
V
0,1.1537
V
0,1.8675
V
0,5.9788
V
0,2.0013
V
-1,0
BOT
0,12
V
1,0
"p-F-C6H4-CONH- p-F-C6H4"
0,880
V
0,233.23
V
0,223.25
V
0,151.9
V
0,43.65
V
0,534.62
V
0,576.78
V
0,30.15
V
0,2.46
V
0,2.28
V
0,709.08
V
0,3.25
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.8974
V
0,0.8239
V
0,0.9708
V
0,0.1362
V
0,0.2863
V
0,0.1903
V
0,0.6128
V
0,2
V
0,3.85
V
0,8.12
V
0,15.78
V
0,3.1549
V
0,0.34
V
0,0.34
V
0,0.68
V
0,0
V
0,0
V
0,0
V
0,0.9514
V
0,1.0903
V
0,0.9568
V
0,1.154
V
0,1.8379
V
0,5.9903
V
0,2.0471
V
-1,0
BOT
0,13
V
1,0
"p-F-C6H4-CONH- m-F-C6H4"
0,930
V
0,233.23
V
0,223.94
V
0,153.95
V
0,60.2
V
0,491.22
V
0,547.85
V
0,21.25
V
0,2.65
V
0,2.34
V
0,541.67
V
0,3.25
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.8928
V
0,0.8016
V
0,0.984
V
0,0.1337
V
0,0.3008
V
0,0.2211
V
0,0.6556
V
0,2.05
V
0,3.91
V
0,8.26
V
0,20.79
V
0,1.5434
V
0,0.34
V
0,0.06
V
0,0.4
V
0,0
V
0,0
V
0,0
V
0,0.956
V
0,1.0747
V
0,0.9626
V
0,1.1462
V
0,1.8692
V
0,6.0087
V
0,2.0373
V
-1,0
BOT
0,14
V
1,0
"C6F5-CONH-C6H5"
0,1320
V
0,287.2
V
0,240.13
V
0,185.01
V
0,111.94
V
0,524.6
V
0,609.21
V
0,13.5
V
0,2.88
V
0,2.48
V
0,404.3
V
0,3.8
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.6317
V
0,0.3966
V
0,0.8668
V
0,-0.1494
V
0,0.3696
V
0,0.1592
V
0,0.3794
V
0,2.38
V
0,4.21
V
0,8.87
V
0,46.91
V
0,3.3795
V
0,0.46
V
0,0
V
0,0.46
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9543
V
0,0.983
V
0,0.98
V
0,1.2228
V
0,1.9623
V
0,6.1024
V
0,1.963
V
-1,0
BOT
0,15
V
1,0
"4-pyridyl-CONH-C6H5"
0,1650
V
0,198.24
V
0,210.02
V
0,139.81
V
0,41.62
V
0,319.35
V
0,355.71
V
0,20.08
V
0,2.62
V
0,2.35
V
0,517.58
V
0,2.85
V
0,11.5
V
0,2.22
V
0,1366
V
0,0.837
V
0,0.7239
V
0,0.9501
V
0,0.1721
V
0,0.3012
V
0,0.1806
V
0,0.6539
V
0,2.19
V
0,4
V
0,8.46
V
0,31.2
V
0,3.2446
V
0,0.83
V
0,0
V
0,0.83
V
0,0
V
0,0
V
0,0
V
0,0.9442
V
0,1.0468
V
0,0.935
V
0,1.1863
V
0,1.8909
V
0,6.0031
V
0,1.9818
V
-1,0
BOT
0,16
V
1,0
"C6F5-CONH-3-pyridyl"
0,1680
V
0,288.19
V
0,243.6
V
0,182.89
V
0,112.18
V
0,525.14
V
0,607.19
V
0,12.81
V
0,2.74
V
0,2.37
V
0,347.87
V
0,3.75
V
0,11.5
V
0,2.2
V
0,1380
V
0,0.5571
V
0,0.2434
V
0,0.8707
V
0,-0.1511
V
0,0.3787
V
0,0.0565
V
0,0.2841
V
0,2.48
V
0,4.27
V
0,9.04
V
0,51.98
V
0,0.9025
V
0,0.46
V
0,0.73
V
0,1.19
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9504
V
0,0.9889
V
0,0.9884
V
0,1.2153
V
0,1.9775
V
0,6.1204
V
0,1.9772
V
-1,0
BOT
0,17
V
1,0
"C6F5-CONH-p-F-C6H4"
0,1687
V
0,305.19
V
0,243.6
V
0,192.24
V
0,112.32
V
0,673.77
V
0,757.68
V
0,16.39
V
0,2.73
V
0,2.43
V
0,455.56
V
0,3.99
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.63
V
0,0.3581
V
0,0.9018
V
0,-0.1548
V
0,0.3725
V
0,0.1712
V
0,0.3889
V
0,2.41
V
0,4.22
V
0,8.91
V
0,48.79
V
0,2.865
V
0,0.46
V
0,0.34
V
0,0.8
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9434
V
0,0.9918
V
0,0.9498
V
0,1.2108
V
0,1.9497
V
0,6.0454
V
0,1.9416
V
-1,0
BOT
0,18
V
1,0
"C6F5-CONH-m-F-C6H4"
0,2305
V
0,305.19
V
0,238.66
V
0,194.74
V
0,129.32
V
0,633.84
V
0,712.2
V
0,13.78
V
0,2.81
V
0,2.5
V
0,406.43
V
0,3.99
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.5469
V
0,0.2568
V
0,0.8371
V
0,-0.1528
V
0,0.3722
V
0,0.2079
V
0,0.4273
V
0,2.54
V
0,4.37
V
0,9.22
V
0,54.69
V
0,1.5954
V
0,0.46
V
0,0.06
V
0,0.52
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9381
V
0,0.9867
V
0,0.957
V
0,1.204
V
0,1.9526
V
0,6.0383
V
0,1.9437
V
-1,0
BOT
0,19
V
1,0
"C6F5-CONH-4-pyridyl"
0,2684
V
0,288.19
V
0,236.63
V
0,185.3
V
0,112.06
V
0,530.82
V
0,605.38
V
0,13.56
V
0,2.86
V
0,2.51
V
0,407.98
V
0,3.75
V
0,11.5
V
0,2.12
V
0,1366
V
0,0.5529
V
0,0.2475
V
0,0.8582
V
0,-0.1484
V
0,0.4153
V
0,0.2146
V
0,0.4815
V
0,2.67
V
0,4.49
V
0,9.49
V
0,51.7
V
0,3.0044
V
0,0.46
V
0,0.83
V
0,1.29
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9514
V
0,1.0033
V
0,0.9902
V
0,1.1957
V
0,1.9902
V
0,6.1308
V
0,1.9935
V
-1,0
BOT
0,20
V
1,0
"C6F5-CONH-2-pyridyl"
0,3200
V
0,290.21
V
0,237.07
V
0,186.62
V
0,114.28
V
0,530.81
V
0,602.03
V
0,13.9
V
0,2.99
V
0,2.64
V
0,460.01
V
0,3.96
V
0,12.26
V
0,2.09
V
0,1660
V
0,0.615
V
0,0.3846
V
0,0.8454
V
0,-0.1448
V
0,0.3801
V
0,-0.6713
V
0,-0.436
V
0,2.76
V
0,4.68
V
0,9.78
V
0,61.81
V
0,3.0761
V
0,0.46
V
0,0.9
V
0,1.36
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9253
V
0,0.9854
V
0,0.9558
V
0,1.2231
V
0,1.9385
V
0,6.0281
V
0,6.0281
V
-1,0
BOT
0,21
V
1,0
"C6F5-CONH-3,5-F2- C6H3"
0,4750
V
0,323.18
V
0,253.94
V
0,203.13
V
0,147.11
V
0,724.7
V
0,806.6
V
0,14.14
V
0,2.87
V
0,2.58
V
0,438.48
V
0,4.18
V
0,11.93
V
0,2.05
V
0,1519
V
0,0.5686
V
0,0.2768
V
0,0.8605
V
0,-0.1547
V
0,0.3698
V
0,0.225
V
0,0.4401
V
0,2.65
V
0,4.43
V
0,9.39
V
0,60.05
V
0,2.8188
V
0,0.46
V
0,0.12
V
0,0.58
V
0,-0.92
V
0,0
V
0,-0.92
V
0,0.9395
V
0,1.0022
V
0,0.9389
V
0,1.2024
V
0,1.9407
V
0,5.0842
V
0,1.941
V
-1,0
BOT
0,22
V
1,0
"4-pyridyl-CONH-3,5-F2- C6H3"
0,5400
V
0,234.22
V
0,221.02
V
0,153.76
V
0,75.46
V
0,432.07
V
0,501.04
V
0,15.8
V
0,2.76
V
0,2.38
V
0,434.79
V
0,3.2
V
0,11.5
V
0,2.02
V
0,1366
V
0,0.7733
V
0,0.5909
V
0,0.9557
V
0,0.1734
V
0,0.2867
V
0,0.2399
V
0,0.7
V
0,2.18
V
0,4.04
V
0,8.53
V
0,30.37
V
0,2.6273
V
0,0.83
V
0,0.12
V
0,0.95
V
0,0
V
0,0
V
0,0
V
0,0.9484
V
0,1.0292
V
0,0.9253
V
0,1.1727
V
0,1.8991
V
0,5.0263
V
0,1.9545
V
-1,0
EOD