TABLE
0,1
"EXCEL"
VECTORS
0,41
""
TUPLES
0,35
""
DATA
0,0
""
-1,0
BOT
1,0
"Name Data Set: The QSBR for dehalogenation of haloalkenes data set;"
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 biological response, 18 properties, 13 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
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
BOT
1,0
"Original Reference: Damborsky, J. et al., Mechanism-based Quantitative Structure-Biodegradability Relationships for hydrolytic dehalogenation of chloro- and bromo-alkenes, Quantitative Structure-Activity Relationships 17: 450-458, 1998;"
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
BOT
1,0
""
1,0
""
1,0
"logk"
1,0
"Mw"
1,0
"logP"
1,0
"HF"
1,0
"EE"
1,0
"DIP"
1,0
"BCLU"
1,0
"BCHO"
1,0
"HARD"
1,0
"HOMO"
1,0
"LUMO"
1,0
"CX"
1,0
"AV1"
1,0
"BO1-X"
1,0
"BO1-2"
1,0
"BO2-3"
1,0
"DN1"
1,0
"DN3"
1,0
"Q1"
1,0
"Q3"
1,0
"av1"
1,0
"av3"
1,0
"bv1-x"
1,0
"q1"
1,0
"q3"
1,0
"qx"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,9
V
1,0
"3-chloropropene"
0,1.6721
V
0,76.5
V
0,1.48
V
0,-8.45
V
0,-2237.16
V
0,1.58
V
0,-1.8975
V
0,1.7936
V
0,5.5126
V
0,-10.3877
V
0,0.6375
V
0,1.75
V
0,3.911
V
0,0.9595
V
0,1.0019
V
0,1.8356
V
0,-0.4896
V
0,-0.4666
V
0,-0.090
V
0,-0.204
V
0,3.9089
V
0,3.9265
V
0,0.9740
V
0,-0.204
V
0,-0.316
V
0,-0.126
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,11
V
1,0
"3-chloro-2-methylpropene"
0,1.9294
V
0,90.6
V
0,2.02
V
0,-15.10
V
0,-3187.84
V
0,1.53
V
0,-1.9090
V
0,1.8600
V
0,5.3104
V
0,-10.0291
V
0,0.5917
V
0,1.77
V
0,3.904
V
0,0.9540
V
0,0.9912
V
0,1.8145
V
0,-0.5032
V
0,-0.4746
V
0,-0.079
V
0,-0.207
V
0,3.9065
V
0,3.9238
V
0,0.9573
V
0,-0.191
V
0,-0.293
V
0,-0.131
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,13
V
1,0
"trans-1,3-dichloropropene"
0,0.0000
V
0,111.0
V
0,1.63
V
0,-13.85
V
0,-3216.91
V
0,1.60
V
0,-2.0211
V
0,1.4000
V
0,5.1811
V
0,-10.1529
V
0,0.2093
V
0,1.76
V
0,3.904
V
0,0.9522
V
0,1.0027
V
0,1.8548
V
0,-0.4952
V
0,-0.5428
V
0,-0.090
V
0,-0.136
V
0,3.9072
V
0,3.9060
V
0,0.9073
V
0,-0.206
V
0,-0.221
V
0,-0.119
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,14
V
1,0
"3,4-dichlorobutene"
0,0.7782
V
0,125.0
V
0,2.01
V
0,-12.65
V
0,-4269.30
V
0,2.76
V
0,-1.9562
V
0,1.8467
V
0,5.5148
V
0,-10.6416
V
0,0.3879
V
0,1.80
V
0,3.910
V
0,0.9534
V
0,0.9859
V
0,1.9241
V
0,-0.5154
V
0,-0.4598
V
0,-0.028
V
0,-0.186
V
0,3.9094
V
0,3.9234
V
0,0.9726
V
0,-0.237
V
0,-0.283
V
0,-0.114
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,16
V
1,0
"trans-1,4-dichloro-2-butene"
0,1.5441
V
0,125.0
V
0,1.73
V
0,-20.97
V
0,-4166.58
V
0,2.40
V
0,-1.9493
V
0,1.8334
V
0,5.2590
V
0,-10.1720
V
0,0.3460
V
0,1.76
V
0,3.908
V
0,0.9713
V
0,1.0032
V
0,1.8675
V
0,-0.5008
V
0,-0.4798
V
0,-0.082
V
0,-0.162
V
0,3.9078
V
0,3.9335
V
0,0.9563
V
0,-0.206
V
0,-0.216
V
0,-0.124
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,17
V
1,0
"cis-1,4-dichloro-2-butene"
0,0.6990
V
0,125.0
V
0,1.73
V
0,-19.79
V
0,-4220.01
V
0,2.71
V
0,-1.9510
V
0,1.8393
V
0,5.1919
V
0,-10.3297
V
0,0.0542
V
0,1.76
V
0,3.911
V
0,0.9497
V
0,1.0054
V
0,1.8562
V
0,-0.4833
V
0,-0.4749
V
0,-0.096
V
0,-0.157
V
0,3.9095
V
0,3.9326
V
0,0.9637
V
0,-0.203
V
0,-0.223
V
0,-0.119
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,34
V
1,0
"3-chloro-2-(chloromethyl)-propene"
0,1.5563
V
0,125.0
V
0,1.62
V
0,-18.42
V
0,-4269.76
V
0,0.64
V
0,-1.9191
V
0,1.8311
V
0,5.3020
V
0,-10.4422
V
0,0.1618
V
0,1.76
V
0,3.906
V
0,0.9519
V
0,0.9911
V
0,1.8691
V
0,-0.4867
V
0,-0.4773
V
0,-0.086
V
0,-0.159
V
0,3.9073
V
0,3.9188
V
0,0.9583
V
0,-0.193
V
0,-0.263
V
0,-0.128
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,36
V
1,0
"2,3-dibromopropene"
0,0.3010
V
0,199.9
V
0,2.27
V
0,14.07
V
0,-3142.23
V
0,0.47
V
0,-2.0151
V
0,1.2820
V
0,5.1258
V
0,-10.1783
V
0,0.0733
V
0,1.93
V
0,3.917
V
0,0.9754
V
0,0.9942
V
0,1.8786
V
0,-0.5077
V
0,-0.4908
V
0,-0.183
V
0,-0.181
V
0,3.9212
V
0,3.9142
V
0,0.9699
V
0,-0.306
V
0,-0.255
V
0,-0.020
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,40
V
1,0
"2,3-dichloropropene"
0,1.9912
V
0,111.0
V
0,2.04
V
0,-10.33
V
0,-3258.44
V
0,1.80
V
0,-1.9825
V
0,1.4065
V
0,5.1965
V
0,-10.2071
V
0,0.1858
V
0,1.76
V
0,3.902
V
0,0.9573
V
0,0.9843
V
0,1.8553
V
0,-0.5039
V
0,-0.4886
V
0,-0.090
V
0,-0.191
V
0,3.9059
V
0,3.9171
V
0,0.9662
V
0,-0.195
V
0,-0.285
V
0,-0.107
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,48
V
1,0
"1-bromo-2-methylpropene"
0,1.9638
V
0,135.0
V
0,2.45
V
0,-3.41
V
0,-3117.36
V
0,1.48
V
0,-2.0096
V
0,1.3352
V
0,5.0451
V
0,-9.4694
V
0,0.6209
V
0,1.85
V
0,3.908
V
0,0.9992
V
0,1.8214
V
0,0.0429
V
0,-0.5490
V
1,0
"nab"
0,-0.283
V
1,0
"na"
0,3.9081
V
1,0
"na"
0,0.9949
V
0,-0.352
V
1,0
"na"
0,0.036
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,49
V
1,0
"1-chloro-2-methylpropene"
0,1.2553
V
0,90.6
V
0,2.45
V
0,-16.38
V
0,-3173.72
V
0,1.32
V
0,-1.9998
V
0,1.4735
V
0,5.0826
V
0,-9.4168
V
0,0.7484
V
0,1.69
V
0,3.901
V
0,1.0089
V
0,1.7883
V
0,0.0497
V
0,-0.5528
V
1,0
"na"
0,-0.175
V
1,0
"na"
0,3.9017
V
1,0
"na"
0,1.0025
V
0,-0.223
V
1,0
"na"
0,-0.045
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,63
V
1,0
"1-bromo-2-butene"
0,0.0000
V
0,135.0
V
0,2.18
V
0,-4.09
V
0,-3040.95
V
0,1.84
V
0,-2.0045
V
0,1.9362
V
0,5.1011
V
0,-9.8394
V
0,0.3628
V
0,1.93
V
0,3.926
V
0,0.9636
V
0,1.0102
V
0,1.9070
V
0,-0.5034
V
0,-0.4793
V
0,-0.183
V
0,-0.145
V
0,3.9252
V
0,3.9356
V
0,0.9602
V
0,-0.305
V
0,-0.201
V
0,-0.052
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
0,84
V
1,0
"1-chloro-2-butene"
0,2.0000
V
0,90.6
V
0,2.04
V
0,-15.53
V
0,-3125.09
V
0,1.54
V
0,-1.9115
V
0,1.8500
V
0,5.3531
V
0,-9.7636
V
0,0.9426
V
0,1.76
V
0,3.907
V
0,0.9673
V
0,1.0020
V
0,1.8351
V
0,-0.5200
V
0,-0.4896
V
0,-0.077
V
0,-0.150
V
0,3.9082
V
0,3.9358
V
0,0.9569
V
0,-0.193
V
0,-0.202
V
0,-0.133
V
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
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
""
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
""
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
""
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
""
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
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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BOT
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-1,0
EOD