Dataset Viewer
mol_id
stringlengths 5
10
| smiles
stringlengths 1
29
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
29.6
| alpha
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| cv
float64 6
47
| u0_atom
float64 -2,608.45
-213.09
| u298_atom
float64 -2,626.41
-213.97
| h298_atom
float64 -2,643.01
-215.16
| g298_atom
float64 -2,417.12
-201.41
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_1
|
C
| 157.7118
| 157.70997
| 157.70699
| 0
| 13.21
| -0.3877
| 0.1171
| 0.5048
| 35.3641
| 0.044749
| -40.47893
| -40.476062
| -40.475117
| -40.498597
| 6.469
| -395.999595
| -398.64329
| -401.014647
| -372.471772
|
gdb_2
|
N
| 293.60975
| 293.54111
| 191.39397
| 1.6256
| 9.46
| -0.257
| 0.0829
| 0.3399
| 26.1563
| 0.034358
| -56.525887
| -56.523026
| -56.522082
| -56.544961
| 6.316
| -276.861363
| -278.620271
| -280.399259
| -259.338802
|
gdb_3
|
O
| 799.58812
| 437.90386
| 282.94545
| 1.8511
| 6.31
| -0.2928
| 0.0687
| 0.3615
| 19.0002
| 0.021375
| -76.404702
| -76.401867
| -76.400922
| -76.422349
| 6.002
| -213.087624
| -213.974294
| -215.159658
| -201.407171
|
gdb_4
|
C#C
| 0
| 35.610036
| 35.610036
| 0
| 16.28
| -0.2845
| 0.0506
| 0.3351
| 59.5248
| 0.026841
| -77.308427
| -77.305527
| -77.304583
| -77.327429
| 8.574
| -385.501997
| -387.237686
| -389.016047
| -365.800724
|
gdb_5
|
C#N
| 0
| 44.593883
| 44.593883
| 2.8937
| 12.99
| -0.3604
| 0.0191
| 0.3796
| 48.7476
| 0.016601
| -93.411888
| -93.40937
| -93.408425
| -93.431246
| 6.278
| -301.820534
| -302.906752
| -304.091489
| -288.720028
|
gdb_6
|
C=O
| 285.48839
| 38.9823
| 34.29892
| 2.1089
| 14.18
| -0.267
| -0.0406
| 0.2263
| 59.9891
| 0.026603
| -114.483613
| -114.480746
| -114.479802
| -114.505268
| 6.413
| -358.756935
| -360.512706
| -362.291066
| -340.464421
|
gdb_7
|
CC
| 80.46225
| 19.90649
| 19.90633
| 0
| 23.95
| -0.3385
| 0.1041
| 0.4426
| 109.5031
| 0.074542
| -79.764152
| -79.760666
| -79.759722
| -79.787269
| 10.098
| -670.788296
| -675.710476
| -679.860821
| -626.927299
|
gdb_8
|
CO
| 127.83497
| 24.85872
| 23.97872
| 1.5258
| 16.97
| -0.2653
| 0.0784
| 0.3437
| 83.794
| 0.051208
| -115.679136
| -115.675816
| -115.674872
| -115.701876
| 8.751
| -481.106758
| -484.355372
| -487.319724
| -450.124128
|
gdb_9
|
CC#C
| 160.28041
| 8.59323
| 8.59321
| 0.7156
| 28.78
| -0.2609
| 0.0613
| 0.3222
| 177.1963
| 0.05541
| -116.609549
| -116.60555
| -116.604606
| -116.633775
| 12.482
| -670.268091
| -673.980434
| -677.537155
| -631.346845
|
gdb_10
|
CC#N
| 159.03567
| 9.22327
| 9.22324
| 3.8266
| 24.45
| -0.3264
| 0.0376
| 0.364
| 160.7223
| 0.045286
| -132.71815
| -132.714563
| -132.713619
| -132.742149
| 10.287
| -589.812024
| -592.893721
| -595.857446
| -557.125708
|
gdb_11
|
CC=O
| 57.22434
| 10.11122
| 9.07368
| 2.5682
| 25.11
| -0.254
| -0.0198
| 0.2342
| 166.9728
| 0.055355
| -153.787612
| -153.783728
| -153.782784
| -153.812518
| 11.219
| -645.328373
| -649.112252
| -652.668973
| -606.57781
|
gdb_12
|
C(=O)N
| 73.8472
| 11.34793
| 9.83639
| 3.7286
| 21.57
| -0.2543
| 0.0302
| 0.2845
| 145.3078
| 0.045279
| -169.860788
| -169.856903
| -169.855958
| -169.885594
| 10.89
| -542.6428
| -545.536872
| -548.499969
| -510.20686
|
gdb_13
|
CCC
| 29.45018
| 8.37701
| 7.42076
| 0.0597
| 34.75
| -0.323
| 0.0949
| 0.4179
| 227.1361
| 0.103182
| -119.052475
| -119.047927
| -119.046983
| -119.078157
| 14.84
| -947.522902
| -954.444954
| -960.373659
| -882.773386
|
gdb_14
|
CCO
| 35.09545
| 9.3686
| 8.1497
| 1.4131
| 27.87
| -0.2619
| 0.0798
| 0.3417
| 193.1659
| 0.079754
| -154.972731
| -154.968412
| -154.967467
| -154.998148
| 13.546
| -761.149592
| -766.43761
| -771.179696
| -709.348724
|
gdb_15
|
COC
| 39.37691
| 10.04033
| 8.90353
| 1.1502
| 28.13
| -0.2525
| 0.091
| 0.3435
| 187.1015
| 0.079534
| -154.960361
| -154.956045
| -154.9551
| -154.985747
| 12.934
| -753.387305
| -758.677206
| -763.419292
| -701.566985
|
gdb_16
|
C1CC1
| 20.15852
| 20.15302
| 12.5891
| 0.0005
| 30.82
| -0.2888
| 0.1042
| 0.393
| 155.8145
| 0.081231
| -117.824798
| -117.821426
| -117.820482
| -117.849087
| 11.041
| -804.996156
| -810.879052
| -815.621765
| -752.743481
|
gdb_17
|
C1CO1
| 25.77385
| 22.12109
| 14.18066
| 1.7675
| 24.04
| -0.2682
| 0.1042
| 0.3724
| 129.891
| 0.057289
| -153.742562
| -153.73941
| -153.738466
| -153.766642
| 9.176
| -617.059093
| -621.302308
| -624.859029
| -577.790207
|
gdb_18
|
CC(=O)C
| 10.12193
| 8.49011
| 4.89615
| 2.7362
| 35.53
| -0.2431
| -0.0087
| 0.2344
| 292.4367
| 0.083382
| -193.08834
| -193.082969
| -193.082024
| -193.116476
| 16.893
| -929.847229
| -935.364288
| -940.698742
| -870.625439
|
gdb_19
|
CC(=O)N
| 10.78886
| 9.27509
| 5.14977
| 3.6367
| 31.83
| -0.2436
| 0.0347
| 0.2783
| 267.6148
| 0.07319
| -209.159302
| -209.15402
| -209.153076
| -209.187468
| 16.561
| -825.772351
| -830.456078
| -835.198164
| -772.946761
|
gdb_20
|
C(=O)(N)N
| 11.1475
| 10.36388
| 5.42091
| 3.4869
| 28.07
| -0.2495
| 0.0556
| 0.3051
| 244.2308
| 0.063824
| -225.221461
| -225.217075
| -225.216131
| -225.247724
| 15.292
| -716.173512
| -720.530307
| -724.679396
| -668.531146
|
gdb_21
|
CC(C)C
| 7.75166
| 7.74847
| 4.48668
| 0.0897
| 45.46
| -0.3167
| 0.0843
| 0.401
| 355.0621
| 0.131146
| -158.342346
| -158.336603
| -158.335658
| -158.370016
| 20.273
| -1,225.228893
| -1,234.067357
| -1,241.773795
| -1,139.228784
|
gdb_22
|
CC(C)O
| 8.67553
| 8.00568
| 4.75542
| 1.4259
| 38.58
| -0.2612
| 0.074
| 0.3351
| 318.3721
| 0.107673
| -194.267232
| -194.261748
| -194.260804
| -194.294663
| 19.052
| -1,041.760949
| -1,048.984205
| -1,055.505279
| -968.725804
|
gdb_23
|
C#CC#C
| 0
| 4.425973
| 4.425973
| 0
| 38.52
| -0.2599
| -0.0214
| 0.2386
| 278.6264
| 0.037354
| -153.459846
| -153.455442
| -153.454498
| -153.482621
| 15.312
| -672.82268
| -675.392957
| -678.356054
| -637.234762
|
gdb_24
|
C#CC#N
| 0
| 4.579322
| 4.579322
| 3.792
| 32.66
| -0.3102
| -0.0543
| 0.2559
| 260.1896
| 0.027259
| -169.557758
| -169.553764
| -169.55282
| -169.581024
| 12.93
| -585.65917
| -587.597545
| -589.967647
| -556.756733
|
gdb_25
|
C(#N)C#N
| 0
| 4.73269
| 4.73269
| 0.0023
| 27.7
| -0.3696
| -0.0926
| 0.277
| 242.9308
| 0.015951
| -185.648533
| -185.644825
| -185.64388
| -185.667652
| 10.398
| -494.017128
| -495.245791
| -497.022269
| -468.889785
|
gdb_26
|
C#CC=O
| 68.5171
| 4.8345
| 4.51586
| 2.7824
| 31.14
| -0.2777
| -0.0735
| 0.2042
| 268.3921
| 0.037208
| -190.624631
| -190.620363
| -190.619419
| -190.650543
| 13.049
| -639.550898
| -642.205888
| -645.168986
| -605.675452
|
gdb_27
|
C(=O)C#N
| 67.88408
| 5.00823
| 4.66413
| 2.3112
| 26.25
| -0.3166
| -0.11
| 0.2066
| 251.0007
| 0.02654
| -206.721858
| -206.717875
| -206.716931
| -206.747625
| 11.329
| -551.957544
| -553.902194
| -556.272296
| -524.368483
|
gdb_28
|
C(=O)C=O
| 56.25048
| 4.77441
| 4.40088
| 0.002
| 26.12
| -0.2668
| -0.1113
| 0.1555
| 266.8164
| 0.036943
| -227.798785
| -227.79457
| -227.793626
| -227.825074
| 12.147
| -612.158247
| -614.845868
| -617.808966
| -578.263349
|
gdb_29
|
CC#CC
| 80.28766
| 3.3688
| 3.3688
| 0
| 42.32
| -0.2412
| 0.0684
| 0.3096
| 400.2236
| 0.083896
| -155.908941
| -155.90318
| -155.902236
| -155.937641
| 17.447
| -953.948594
| -959.221553
| -964.556634
| -895.336744
|
gdb_30
|
CCC#C
| 27.39459
| 4.53005
| 4.08342
| 0.7067
| 40.09
| -0.2592
| 0.0566
| 0.3157
| 333.9589
| 0.084338
| -155.897345
| -155.892291
| -155.891347
| -155.924226
| 17.13
| -946.672
| -952.388607
| -957.723689
| -886.918711
|
gdb_31
|
CCC#N
| 28.0016
| 4.67752
| 4.21765
| 3.9233
| 35.38
| -0.3213
| 0.034
| 0.3553
| 314.5335
| 0.07419
| -172.006141
| -172.001467
| -172.000523
| -172.032826
| 14.988
| -866.338298
| -871.404178
| -876.146264
| -812.839391
|
gdb_32
|
C(C#N)N
| 32.19893
| 4.76299
| 4.30696
| 4.4361
| 31.81
| -0.2683
| 0.0173
| 0.2855
| 295.6635
| 0.063305
| -188.042067
| -188.037478
| -188.036534
| -188.06863
| 14.488
| -740.278015
| -744.508053
| -748.657143
| -693.079925
|
gdb_33
|
C#CCO
| 35.11615
| 4.66117
| 4.22354
| 1.7211
| 33.1
| -0.2595
| 0.0277
| 0.2872
| 300.0993
| 0.060632
| -191.810916
| -191.806025
| -191.805081
| -191.837634
| 15.855
| -756.103792
| -760.14495
| -764.294039
| -709.363156
|
gdb_34
|
C(C#N)O
| 35.93172
| 4.83443
| 4.37827
| 4.6788
| 28.56
| -0.3018
| 0.0022
| 0.3039
| 280.6659
| 0.050262
| -207.916786
| -207.912215
| -207.911271
| -207.943384
| 13.845
| -673.933998
| -677.286779
| -680.842872
| -633.495436
|
gdb_35
|
CCC=O
| 26.14564
| 4.2893
| 4.12773
| 2.6741
| 35.83
| -0.25
| -0.0205
| 0.2295
| 333.3276
| 0.084175
| -193.075202
| -193.070116
| -193.069171
| -193.102798
| 15.954
| -921.603016
| -927.298915
| -932.633369
| -862.042371
|
gdb_36
|
CNC=O
| 19.98749
| 6.11589
| 4.82584
| 3.7071
| 32.78
| -0.2516
| 0.0335
| 0.2851
| 279.7863
| 0.074166
| -209.144909
| -209.139976
| -209.139032
| -209.172305
| 15.058
| -816.740614
| -821.643342
| -826.385427
| -763.431842
|
gdb_37
|
COC=O
| 48.62351
| 4.67298
| 4.38187
| 3.92
| 29.47
| -0.2814
| 0.0074
| 0.2888
| 293.917
| 0.061327
| -229.013797
| -229.009003
| -229.008059
| -229.041086
| 13.885
| -746.737593
| -750.838991
| -754.988081
| -700.099241
|
gdb_38
|
C(C=O)O
| 36.49282
| 4.31175
| 4.04493
| 1.7341
| 28.53
| -0.2537
| -0.0341
| 0.2196
| 303.8129
| 0.060508
| -228.992613
| -228.987769
| -228.986825
| -229.019918
| 14.78
| -733.444442
| -737.514465
| -741.663555
| -686.816131
|
gdb_39
|
CCCC
| 23.44662
| 3.60588
| 3.38683
| 0
| 45.71
| -0.317
| 0.0937
| 0.4107
| 426.2996
| 0.131708
| -158.340943
| -158.33517
| -158.334226
| -158.36894
| 19.668
| -1,224.348498
| -1,233.168137
| -1,240.875202
| -1,138.553585
|
gdb_40
|
CCCO
| 26.59789
| 3.79186
| 3.53779
| 1.3402
| 38.61
| -0.2619
| 0.081
| 0.3429
| 382.8628
| 0.108241
| -194.261089
| -194.255495
| -194.254551
| -194.28893
| 18.431
| -1,037.906161
| -1,045.060391
| -1,051.581465
| -965.128295
|
gdb_41
|
CCOC
| 28.29567
| 4.14901
| 3.88349
| 1.0363
| 39.34
| -0.2503
| 0.0925
| 0.3428
| 368.9331
| 0.107895
| -194.254127
| -194.248585
| -194.247641
| -194.281899
| 17.888
| -1,033.537443
| -1,040.724304
| -1,047.245378
| -960.716279
|
gdb_42
|
C(CO)O
| 14.79671
| 5.6956
| 4.58846
| 0.0075
| 31.42
| -0.2594
| 0.0584
| 0.3179
| 297.8398
| 0.085172
| -230.183076
| -230.177723
| -230.176779
| -230.211195
| 16.837
| -852.619069
| -858.146795
| -863.481877
| -793.130588
|
gdb_43
|
CC1CC1
| 15.61472
| 6.31363
| 5.54514
| 0.1136
| 41.96
| -0.2727
| 0.1012
| 0.3738
| 298.6061
| 0.109284
| -157.116735
| -157.11209
| -157.111146
| -157.143262
| 16.49
| -1,083.99858
| -1,091.748943
| -1,098.270017
| -1,010.65219
|
gdb_44
|
CC1CO1
| 18.21931
| 6.63877
| 5.92459
| 1.812
| 35.01
| -0.2633
| 0.1052
| 0.3685
| 267.2979
| 0.085275
| -193.039603
| -193.035186
| -193.034242
| -193.065979
| 14.764
| -899.264323
| -905.380025
| -910.715107
| -838.938117
|
gdb_45
|
CN1CC1
| 16.58914
| 7.18798
| 6.11415
| 1.1353
| 39.02
| -0.2304
| 0.0968
| 0.3271
| 270.5508
| 0.097671
| -173.147782
| -173.143343
| -173.142399
| -173.174073
| 15.298
| -954.87668
| -961.867131
| -967.795208
| -887.759573
|
gdb_46
|
C1CC1O
| 16.79477
| 6.71015
| 5.86781
| 1.3894
| 34.64
| -0.239
| 0.0775
| 0.3166
| 263.966
| 0.085106
| -193.034988
| -193.030356
| -193.029411
| -193.061689
| 15.679
| -896.368369
| -902.349157
| -907.683611
| -836.246104
|
gdb_47
|
C1CCC1
| 10.66107
| 10.66107
| 6.30452
| 0
| 41.83
| -0.2982
| 0.0956
| 0.3938
| 268.4432
| 0.110511
| -157.115484
| -157.111322
| -157.110378
| -157.141657
| 14.696
| -1,083.213566
| -1,091.267016
| -1,097.78809
| -1,009.645038
|
gdb_48
|
C1COC1
| 12.06545
| 11.77731
| 6.71997
| 1.7978
| 34.56
| -0.2424
| 0.0859
| 0.3283
| 236.9759
| 0.086675
| -193.034094
| -193.029968
| -193.029024
| -193.060777
| 12.915
| -895.807376
| -902.105683
| -907.440765
| -835.673816
|
gdb_49
|
CC(=NO)C
| 8.63483
| 4.11977
| 2.88825
| 0.6875
| 45.37
| -0.2392
| 0.0192
| 0.2584
| 452.5112
| 0.100501
| -248.375248
| -248.368823
| -248.367879
| -248.405354
| 21.616
| -1,057.089739
| -1,063.722509
| -1,070.242955
| -982.983436
|
gdb_50
|
c1cc[nH]c1
| 9.17136
| 9.04195
| 4.5531
| 1.8689
| 43.14
| -0.2029
| 0.0499
| 0.2528
| 303.9808
| 0.082433
| -210.101789
| -210.097816
| -210.096872
| -210.12818
| 14.821
| -1,022.510228
| -1,028.905172
| -1,034.239626
| -959.699714
|
gdb_51
|
c1cnc[nH]1
| 9.77329
| 9.41192
| 4.7946
| 3.6193
| 39.13
| -0.2253
| 0.0332
| 0.2585
| 283.6817
| 0.071145
| -226.160842
| -226.157088
| -226.156144
| -226.187104
| 13.371
| -910.962345
| -916.605534
| -921.346992
| -854.448257
|
gdb_52
|
c1ccoc1
| 9.50228
| 9.29497
| 4.69874
| 0.5571
| 39.2
| -0.2246
| 0.0199
| 0.2445
| 289.005
| 0.069883
| -229.969129
| -229.965414
| -229.96447
| -229.995393
| 13.358
| -951.535822
| -957.204111
| -961.945569
| -895.383179
|
gdb_53
|
c1cocn1
| 10.10926
| 9.69372
| 4.94857
| 1.5081
| 35.17
| -0.2509
| 0.001
| 0.2519
| 269.2444
| 0.058593
| -246.02915
| -246.025614
| -246.024669
| -246.055309
| 12.04
| -840.595369
| -845.486801
| -849.634636
| -790.754211
|
gdb_54
|
CC(C)(C)C
| 4.4178
| 4.41753
| 4.41717
| 0.0003
| 56.01
| -0.3145
| 0.0737
| 0.3882
| 486.2719
| 0.158836
| -197.632222
| -197.625241
| -197.624297
| -197.661411
| 26.084
| -1,502.938021
| -1,513.665915
| -1,523.151341
| -1,395.393018
|
gdb_55
|
CC(C)(C)O
| 4.69474
| 4.66938
| 4.47909
| 1.384
| 49.04
| -0.2601
| 0.0664
| 0.3265
| 449.0573
| 0.134977
| -233.560626
| -233.553779
| -233.552834
| -233.589759
| 25.128
| -1,321.677654
| -1,330.711901
| -1,339.010707
| -1,227.212449
|
gdb_56
|
CC(=O)C#C
| 10.21876
| 4.04324
| 2.94978
| 2.8579
| 42.02
| -0.2654
| -0.0575
| 0.2079
| 416.7799
| 0.065175
| -229.927277
| -229.921622
| -229.920677
| -229.955843
| 18.723
| -925.273316
| -929.724237
| -934.465067
| -870.565199
|
gdb_57
|
CC(=O)C#N
| 10.16063
| 4.15847
| 3.0056
| 3.3351
| 37.08
| -0.3007
| -0.0889
| 0.2118
| 397.7757
| 0.05451
| -246.027383
| -246.022024
| -246.02108
| -246.055769
| 16.963
| -839.48656
| -843.234044
| -847.382506
| -791.042865
|
gdb_58
|
C(#N)C(=N)N
| 10.68423
| 4.3198
| 3.07993
| 5.1815
| 38.31
| -0.2739
| -0.0438
| 0.2301
| 384.5574
| 0.056619
| -242.19573
| -242.190591
| -242.189646
| -242.223513
| 17.465
| -784.250708
| -788.135616
| -792.283451
| -735.068435
|
gdb_59
|
C#CC(=O)N
| 11.40916
| 4.14704
| 3.0415
| 3.7167
| 38.29
| -0.2629
| -0.0277
| 0.2352
| 390.4619
| 0.054731
| -245.997884
| -245.992256
| -245.991312
| -246.026404
| 18.527
| -820.975672
| -824.554356
| -828.702818
| -772.616064
|
gdb_60
|
CC(=O)C=O
| 9.08854
| 4.42607
| 3.03169
| 0.9461
| 36.51
| -0.2538
| -0.0964
| 0.1574
| 399.222
| 0.064992
| -267.10335
| -267.097658
| -267.096714
| -267.132534
| 17.806
| -899.084855
| -903.511931
| -908.253389
| -844.508515
|
gdb_61
|
C(=O)C(=N)N
| 10.08927
| 4.54115
| 3.13487
| 2.7707
| 38.09
| -0.2561
| -0.064
| 0.192
| 384.4827
| 0.067668
| -263.278851
| -263.273589
| -263.272645
| -263.306835
| 17.972
| -848.338202
| -853.03448
| -857.775938
| -792.648661
|
gdb_62
|
C(=O)C(=O)N
| 10.84211
| 4.27948
| 3.06837
| 5.1668
| 33.39
| -0.2533
| -0.0763
| 0.177
| 381.9882
| 0.054577
| -283.16874
| -283.163262
| -283.162318
| -283.197298
| 17.525
| -791.513497
| -795.18568
| -799.334142
| -742.92171
|
gdb_63
|
CC(C)C#C
| 7.92874
| 3.8272
| 2.82581
| 0.6578
| 51.2
| -0.2589
| 0.0571
| 0.316
| 481.9854
| 0.112471
| -195.186772
| -195.180446
| -195.179502
| -195.215658
| 22.569
| -1,224.099377
| -1,231.684078
| -1,238.79752
| -1,143.106162
|
gdb_64
|
CC(C)C#N
| 7.90009
| 3.95466
| 2.88643
| 3.9512
| 46.23
| -0.318
| 0.0365
| 0.3545
| 460.694
| 0.102281
| -211.295796
| -211.289821
| -211.288877
| -211.324525
| 20.467
| -1,143.908746
| -1,150.824523
| -1,157.344969
| -1,069.194387
|
gdb_65
|
CC(N)C#N
| 8.30095
| 3.97615
| 2.93764
| 2.7429
| 42.87
| -0.2704
| 0.0278
| 0.2983
| 440.0738
| 0.091554
| -227.338075
| -227.332253
| -227.331309
| -227.366638
| 19.946
| -1,021.835028
| -1,027.957633
| -1,033.885083
| -953.393876
|
gdb_66
|
CC(O)C#C
| 8.55919
| 3.89952
| 2.91869
| 1.3582
| 44.03
| -0.2665
| 0.0336
| 0.3001
| 444.6452
| 0.088908
| -231.108368
| -231.102292
| -231.101348
| -231.137061
| 21.306
| -1,038.566928
| -1,044.530774
| -1,050.458224
| -970.567543
|
gdb_67
|
CC(O)C#N
| 8.55908
| 4.01671
| 2.97882
| 3.269
| 39.28
| -0.3051
| 0.0115
| 0.3166
| 424.3395
| 0.078602
| -247.214861
| -247.209162
| -247.208218
| -247.243338
| 19.252
| -956.788073
| -962.099309
| -967.433763
| -895.030519
|
gdb_68
|
CC(C)C=O
| 7.66289
| 3.70925
| 2.79937
| 2.6921
| 46.58
| -0.2469
| -0.0188
| 0.2281
| 482.0475
| 0.112328
| -232.364952
| -232.358577
| -232.357633
| -232.394589
| 21.434
| -1,199.233077
| -1,206.786403
| -1,213.899845
| -1,118.455099
|
gdb_69
|
CC(O)C=O
| 8.31096
| 4.07963
| 2.92918
| 2.8354
| 39.16
| -0.255
| -0.0279
| 0.2271
| 432.1489
| 0.088443
| -268.287661
| -268.281505
| -268.280561
| -268.316982
| 20.344
| -1,014.399046
| -1,020.312064
| -1,026.239514
| -946.537713
|
gdb_70
|
CN(C)C=O
| 8.9331
| 4.19405
| 2.96046
| 3.7163
| 44.42
| -0.2424
| 0.0327
| 0.2751
| 441.85
| 0.10227
| -248.430371
| -248.424309
| -248.423365
| -248.459383
| 19.918
| -1,091.679917
| -1,098.540473
| -1,105.060919
| -1,016.88712
|
gdb_71
|
CC(=O)CO
| 10.13982
| 3.81346
| 2.86965
| 2.9514
| 39.33
| -0.2699
| -0.0262
| 0.2437
| 440.1727
| 0.088924
| -268.301176
| -268.295084
| -268.29414
| -268.331307
| 19.824
| -1,022.879831
| -1,028.833008
| -1,034.760458
| -955.52678
|
gdb_72
|
CCC(=O)C
| 9.55216
| 3.57844
| 2.7341
| 2.6168
| 46.19
| -0.2423
| -0.0072
| 0.2351
| 489.8518
| 0.112006
| -232.377706
| -232.371073
| -232.370129
| -232.408256
| 21.716
| -1,207.236327
| -1,214.627756
| -1,221.741198
| -1,127.031264
|
gdb_73
|
CCC(=O)N
| 9.78802
| 3.78441
| 2.84416
| 3.499
| 42.54
| -0.2438
| 0.0355
| 0.2793
| 457.447
| 0.101847
| -248.448467
| -248.441988
| -248.441044
| -248.478935
| 21.374
| -1,103.03532
| -1,109.634205
| -1,116.154651
| -1,029.156176
|
gdb_74
|
CC(=O)NC
| 10.01185
| 3.84195
| 2.87635
| 3.5402
| 43.61
| -0.2418
| 0.0387
| 0.2805
| 458.9803
| 0.101735
| -248.443503
| -248.436899
| -248.435955
| -248.474272
| 20.967
| -1,099.920366
| -1,106.440812
| -1,112.961258
| -1,026.230101
|
gdb_75
|
CNC(=O)N
| 10.44045
| 4.04692
| 2.98547
| 3.5648
| 39.51
| -0.2436
| 0.0599
| 0.3034
| 428.404
| 0.091713
| -264.504487
| -264.498452
| -264.497508
| -264.533633
| 20.274
| -989.584203
| -995.572521
| -1,001.499971
| -921.252865
|
gdb_76
|
COC(C)=N
| 9.69683
| 4.1533
| 3.01703
| 1.1876
| 43.57
| -0.2595
| 0.0352
| 0.2948
| 443.1687
| 0.102062
| -248.416462
| -248.410358
| -248.409414
| -248.445651
| 20.256
| -1,082.951895
| -1,089.786095
| -1,096.306541
| -1,008.270166
|
gdb_77
|
CC(=O)OC
| 10.20392
| 4.16834
| 3.07281
| 1.7569
| 39.33
| -0.2685
| 0.0174
| 0.2859
| 427.6606
| 0.089436
| -268.32127
| -268.315051
| -268.314106
| -268.351214
| 19.501
| -1,035.488996
| -1,041.362481
| -1,047.289303
| -968.018601
|
gdb_78
|
COC(=O)N
| 10.68182
| 4.39532
| 3.17969
| 2.329
| 35.5
| -0.2669
| 0.0575
| 0.3244
| 398.5908
| 0.079271
| -284.385189
| -284.379361
| -284.378417
| -284.414085
| 19.084
| -926.994573
| -932.224233
| -937.558687
| -865.243922
|
gdb_79
|
C(C(=O)N)O
| 10.20696
| 3.93135
| 2.9219
| 4.5676
| 35.87
| -0.246
| 0.0273
| 0.2733
| 418.5967
| 0.078222
| -284.360325
| -284.354148
| -284.353204
| -284.390143
| 20.089
| -911.392189
| -916.402848
| -921.737302
| -850.220102
|
gdb_80
|
[NH3+]CC([O-])=O
| 10.14389
| 4.0714
| 3.02223
| 5.3004
| 35.19
| -0.2527
| 0.0208
| 0.2735
| 408.0279
| 0.080317
| -284.372483
| -284.367172
| -284.366228
| -284.40095
| 17.931
| -919.021443
| -924.575526
| -929.90998
| -857.001591
|
gdb_81
|
CC(C)CO
| 7.57282
| 3.5255
| 2.65861
| 1.3149
| 49.26
| -0.2629
| 0.0789
| 0.3418
| 516.4357
| 0.136209
| -233.551389
| -233.544542
| -233.543598
| -233.581067
| 23.924
| -1,315.881353
| -1,324.9156
| -1,333.215034
| -1,221.75814
|
gdb_82
|
CC(O)CO
| 6.6508
| 4.19317
| 3.39441
| 2.2854
| 42.01
| -0.2597
| 0.0631
| 0.3228
| 438.3028
| 0.11345
| -269.479234
| -269.472993
| -269.472049
| -269.508213
| 22.072
| -1,134.270208
| -1,141.906993
| -1,149.020435
| -1,052.823305
|
gdb_83
|
CCC(C)C
| 7.26511
| 3.32874
| 2.54491
| 0.0618
| 56.26
| -0.3085
| 0.085
| 0.3934
| 565.8412
| 0.159632
| -197.629387
| -197.622325
| -197.621381
| -197.659365
| 25.169
| -1,501.159033
| -1,511.836098
| -1,521.321524
| -1,394.109135
|
gdb_84
|
CCC(C)O
| 8.11598
| 3.43678
| 2.66869
| 1.3894
| 49.45
| -0.2617
| 0.0733
| 0.335
| 521.8605
| 0.136091
| -233.555951
| -233.549143
| -233.548199
| -233.585602
| 23.99
| -1,318.744049
| -1,327.802769
| -1,336.102203
| -1,224.603894
|
gdb_85
|
CC(C)OC
| 7.55335
| 3.78323
| 2.80566
| 1.0758
| 49.8
| -0.2476
| 0.086
| 0.3336
| 507.9614
| 0.135681
| -233.545899
| -233.539034
| -233.53809
| -233.57582
| 23.573
| -1,312.436329
| -1,321.45928
| -1,329.758714
| -1,218.465601
|
gdb_86
|
CC1(CC1)C
| 6.14183
| 5.17679
| 3.79297
| 0.1068
| 52.92
| -0.2633
| 0.0893
| 0.3526
| 439.1643
| 0.137025
| -196.409349
| -196.403398
| -196.402453
| -196.437676
| 22.258
| -1,363.425827
| -1,373.02295
| -1,381.321757
| -1,268.710874
|
gdb_87
|
CC1(CO1)C
| 6.49534
| 5.52329
| 3.9108
| 1.8235
| 45.7
| -0.2596
| 0.091
| 0.3505
| 405.521
| 0.112851
| -232.335768
| -232.329981
| -232.329037
| -232.364091
| 20.719
| -1,180.919855
| -1,188.842156
| -1,195.955598
| -1,099.317329
|
gdb_88
|
CC1(CC1)O
| 6.57648
| 5.31603
| 3.98453
| 1.3822
| 45.85
| -0.2494
| 0.0776
| 0.327
| 401.4888
| 0.113237
| -232.33341
| -232.327734
| -232.32679
| -232.36147
| 21.17
| -1,179.440189
| -1,187.432143
| -1,194.545585
| -1,097.672628
|
gdb_89
|
N=C1CCO1
| 12.18399
| 5.1384
| 3.78868
| 2.5732
| 40.19
| -0.263
| 0.0277
| 0.2907
| 352.0378
| 0.080558
| -247.201165
| -247.196699
| -247.195755
| -247.22841
| 15.51
| -948.193709
| -954.278664
| -959.613118
| -885.663065
|
gdb_90
|
C1CC(=O)C1
| 10.79571
| 4.78732
| 3.54292
| 2.7119
| 42.77
| -0.2415
| -0.0194
| 0.2222
| 379.6371
| 0.090544
| -231.15578
| -231.150804
| -231.149859
| -231.184401
| 17.076
| -1,068.318385
| -1,074.97249
| -1,080.899313
| -1,000.273819
|
gdb_91
|
C1CNC1=O
| 12.23436
| 4.97895
| 3.70561
| 3.6671
| 39.73
| -0.25
| 0.038
| 0.288
| 355.0934
| 0.080442
| -247.225618
| -247.220897
| -247.219953
| -247.253218
| 16.1
| -963.538187
| -969.463127
| -974.797581
| -901.230308
|
gdb_92
|
C1COC1=O
| 12.44643
| 5.23328
| 3.86599
| 3.9339
| 35.4
| -0.2788
| 0.0089
| 0.2878
| 336.0792
| 0.068574
| -267.106213
| -267.101929
| -267.100985
| -267.13332
| 14.483
| -900.881413
| -906.192022
| -910.93348
| -845.001737
|
gdb_93
|
C1C(=O)CN1
| 11.54185
| 4.90368
| 3.63309
| 2.5257
| 39.34
| -0.2437
| -0.0258
| 0.2179
| 359.152
| 0.07965
| -247.190194
| -247.185543
| -247.184599
| -247.217688
| 16.083
| -941.309308
| -947.278174
| -952.612628
| -878.934914
|
gdb_94
|
C1C(=O)CO1
| 12.18264
| 4.94228
| 3.68162
| 0.8477
| 35.94
| -0.2647
| -0.0352
| 0.2295
| 344.5473
| 0.066989
| -267.068488
| -267.063976
| -267.063032
| -267.095887
| 15.115
| -877.208636
| -882.376173
| -887.117631
| -821.512192
|
gdb_95
|
CC1CCC1
| 9.63416
| 4.10254
| 3.28665
| 0.095
| 52.94
| -0.2896
| 0.0927
| 0.3823
| 455.0215
| 0.138424
| -196.407957
| -196.40245
| -196.401505
| -196.436159
| 20.299
| -1,362.552335
| -1,372.428071
| -1,380.726878
| -1,267.758943
|
gdb_96
|
CC1CCO1
| 9.93129
| 4.56362
| 3.63704
| 1.6826
| 45.72
| -0.241
| 0.0915
| 0.3325
| 407.6909
| 0.11459
| -232.33123
| -232.325877
| -232.324933
| -232.359589
| 18.582
| -1,178.072219
| -1,186.266859
| -1,193.380301
| -1,096.492284
|
gdb_97
|
CC1COC1
| 10.13697
| 4.32512
| 3.50912
| 1.8995
| 45.45
| -0.2419
| 0.0814
| 0.3233
| 414.1575
| 0.114694
| -232.325947
| -232.320548
| -232.319604
| -232.354576
| 18.443
| -1,174.757089
| -1,182.922863
| -1,190.036306
| -1,093.346581
|
gdb_98
|
C1CC(C1)O
| 10.09703
| 4.26865
| 3.40487
| 1.4604
| 45.55
| -0.256
| 0.0801
| 0.3361
| 413.9118
| 0.115063
| -232.333258
| -232.328097
| -232.327153
| -232.361103
| 19.023
| -1,179.344807
| -1,187.659929
| -1,194.773371
| -1,097.442332
|
gdb_99
|
C1C(CO1)O
| 10.85394
| 4.52867
| 3.62328
| 2.4158
| 38.58
| -0.2465
| 0.0604
| 0.3069
| 374.4087
| 0.091005
| -268.248371
| -268.243234
| -268.24229
| -268.276572
| 17.344
| -989.744218
| -996.296667
| -1,002.224117
| -921.180074
|
gdb_100
|
CC1CC1C
| 7.14221
| 4.37083
| 3.30265
| 0.1023
| 52.92
| -0.2632
| 0.094
| 0.3573
| 465.3301
| 0.137341
| -196.406419
| -196.40034
| -196.399396
| -196.435152
| 22.005
| -1,361.587226
| -1,371.104027
| -1,379.403461
| -1,267.127041
|
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