Binding Postures of Each Compound
In the present study, Affinity created at most four binding postures between
enzyme-substrate. These postures were listed in an order of increasing energy (Table
S1). In some cases, Affinity could not find four postures, so the notation of “／” was
used for these postures. Besides, “other conformation” represented strange binding
conformations, for example: acyl part (or alcohol) of the ester bound into neither
binding pockets. Distance 1 and distance 2 were shown in figure 5.
Table S1 Binding postures between enzyme and all 233 compounds
Compounds Number of Energy (kJ/mol)
postures
Conformation
check
Distance 1(Å)
Distance 2(Å)
1
1
2
3
4
98.262
98.263
98.27
98.316
pass
pass
pass
pass
3.28
3.21
4.49
4.76
2.23
3.01
2.91
2.89
2
1
2
3
4
98.24
98.241
98.241
98.253
pass
pass
pass
fail
6.39
2.49
2.19
4.79
4.68
2.33
2.82
3.14
3
1
2
3
4
98.061
98.08
97.095
98.107
pass
pass
pass
pass
2.83
3.52
4.03
3.04
2.51
2
2.8
2.99
4
1
2
3
4
98.122
98.13
98.163
98.181
pass
pass
pass
pass
3.74
2.59
4.84
4.97
2.29
2.77
2.29
3.46
5
1
2
3
4
98.137
98.146
98.154
98.158
pass
pass
pass
pass
2.66
3.57
4.98
3.5
2.09
2.37
3.25
2.27
6
1
2
98.144
98.146
fail
fail
3.06
1.67
2.53
1.87
3
4
98.146
98.156
fail
fail
4.14
2.4
2.56
1.96
7
1
2
3
4
98.103
98.195
98.103
98.203
pass
pass
pass
pass
2.5
2.99
4.32
2.78
2.32
2.28
2.59
1.93
8
1
2
3
4
98.122
98.187
98.209
98.217
pass
pass
pass
fail
4.29
3.77
3.13
4.49
2.86
2.57
1.72
2.48
9
1
2
3
4
98.023
98.036
／
／
pass
pass
／
／
3.85
3.98
／
／
2.65
2.44
／
／
10
1
2
3
4
97.984
97.984
98.024
98.029
pass
pass
fail
pass
5.12
4.22
4.32
3.34
2.59
2.65
2.56
1.46
11
1
2
3
4
98.341
98.314
98.394
98.394
pass
pass
pass
pass
2.76
2.4
3.47
3.76
2.14
2.04
2.5
1.91
12
1
2
3
4
98.382
98.382
98.419
／
pass
fail
pass
／
3.74
3.75
2.67
／
3.24
1.86
1.8
／
13
1
2
3
4
97.867
97.869
97.87
97.873
pass
pass
pass
fail
2.37
4.8
5.44
2.53
1.69
2.47
3.24
2.08
14
1
2
3
4
97.788
97.798
97.799
97.8
pass
pass
fail
pass
4.2
3.03
2.46
2.77
3.53
2.3
2.11
2.45
15
1
97.943
pass
2.2
1.94
2
3
4
97.955
97.987
98.001
fail
pass
pass
2.1
3.63
3.83
2.35
1.94
2.63
16
1
2
3
4
97.988
98.025
／
／
fail
fail
／
／
3.07
4.29
／
／
2.05
2.63
／
／
17
1
2
3
4
97.868
97.879
97.88
97.888
pass
18
1
2
3
4
103.24
103.2
103.25
103.25
19
1
2
3
4
20
3.06
other conforamtion
3.83
other conforamtion
3.86
pass
pass
pass
1.98
3.86
3.06
other conforamtion
2.81
3.25
2.5
103.14
103.14
103.15
103.16
pass
3.04
other conforamtion
3.4
3.17
2.8
1
2
3
4
103.22
103.24
103.26
103.27
pass
21
1
2
3
4
103.2
103.21
103.22
／
pass
pass
fail
／
2.75
3.74
3.68
／
1.81
2.77
1.84
／
22
1
2
3
4
103.37
103.42
／
／
pass
pass
／
／
2.72
4.87
／
／
1.22
3.56
／
／
23
1
2
3
4
103.32
103.32
103.36
／
pass
pass
pass
pass
／
3.41
other conforamtion
other conforamtion
other conforamtion
other conforamtion
other conforamtion
4.44
／
3.14
3.11
2.95
1.86
2.54
／
24
1
2
3
4
103.31
103.32
103.35
103.39
pass
pass
pass
1.34
2.82
3.25
other conforamtion
2.56
3.63
3.73
25
1
2
3
4
105.91
105.93
105.93
106
fail
fail
fail
4.32
3.97
3.28
other conforamtion
2.28
2.77
2.28
26
1
2
3
4
105.94
105.94
105.95
105.95
pass
fail
2.73
4.49
other conforamtion
other conforamtion
2.08
2.62
27
1
2
3
4
105.85
105.86
105.87
105.87
fail
fail
fail
fail
28
1
2
3
4
105.87
105.86
105.88
105.88
pass
pass
pass
2.89
3.83
3.15
other conforamtion
2.15
2.61
1.57
29
1
2
3
4
98.033
98.058
98.078
98.083
pass
5.54
other conforamtion
other conforamtion
other conforamtion
3.08
30
1
2
3
4
98.006
98.101
98.131
／
pass
3.65
other conforamtion
other conforamtion
／
3.03
1
2
3
4
97.953
97.948
／
／
pass
2.98
other conforamtion
／
／
3.15
1
2
3
4
97.767
97.837
97.896
97.984
pass
3.69
other conforamtion
4.17
4.24
2.59
31
32
／
／
／
pass
pass
2.02
4.05
2.02
2.72
2.31
3.15
2.31
2.92
／
／
／
3.09
2.78
33
1
2
3
4
99.202
99.208
99.211
99.213
34
1
2
3
4
99.175
99.214
99.216
99.217
pass
pass
35
1
2
3
4
97.996
／
／
／
pass
／
／
／
2.36
／
／
／
1.72
／
／
／
36
1
2
3
4
98.171
98.043
／
／
pass
pass
／
／
3.5
2.77
／
／
2.13
2.22
／
／
37
1
2
3
4
98.145
98.174
98.212
／
1
2
3
4
98.147
98.153
98.262
98.305
pass
pass
39
1
2
3
4
98.277
98.329
98.392
98.426
40
1
2
3
4
41
1
2
3
38
pass
pass
pass
pass
pass
／
3.51
3.8
3.95
3.73
other conforamtion
other conforamtion
2.57
4.01
other conforamtion
other conforamtion
4.3
／
3.41
1.82
2.49
1.97
1.99
1.8
3.17
／
3.69
4.23
other conforamtion
3.45
2.14
1.86
fail
fail
3.08
2.45
other conforamtion
other conforamtion
2.21
2.09
98.215
98.264
98.344
98.511
fail
3.99
other conforamtion
other conforamtion
other conforamtion
2.03
98.399
98.393
／
fail
fail
／
pass
2.66
2.71
／
2.53
1.72
1.56
／
4
／
／
42
1
2
3
4
98.34
98.348
98.352
98.364
pass
pass
2.9
2.28
other conforamtion
other conforamtion
3.35
2.36
43
1
2
3
4
119.24
119.24
119.8
120.02
pass
pass
2.94
4.19
other conforamtion
other conforamtion
2.37
3.19
44
1
2
3
4
119.13
119.14
119.14
119.15
pass
1.29
other conforamtion
5.81
other conforamtion
2.49
45
1
2
3
4
116.09
／
／
／
pass
／
／
／
4.93
／
／
／
3.05
／
／
／
46
1
2
3
4
115.89
／
／
／
pass
／
／
／
3.13
／
／
／
2.95
／
／
／
47
1
2
3
4
97.917
97.927
97.95
97.974
pass
pass
fail
fail
3.09
4.36
3.19
4.22
1.64
2.08
1.46
1.46
48
1
2
3
4
97.979
97.998
98.052
／
pass
fail
fail
／
5.2
4.08
4.09
／
3.01
2.64
2.89
／
49
1
2
3
4
97.942
97.95
97.953
97.963
pass
1
2
97.96
97.956
pass
fail
50
fail
pass
／
3.16
other conforamtion
other conforamtion
5.02
4.57
3.17
／
3.15
2.08
3.28
2.61
1.8
3
4
97.96
98.035
pass
fail
5.02
3.2
51
1
2
3
4
97.911
97.929
97.967
97.991
pass
pass
pass
52
1
2
3
4
97.802
97.802
97.803
87.81
pass
fail
fail
fail
3.24
3.74
4.12
3.79
2.88
2.98
2.96
2.61
53
1
2
3
4
98.041
98.041
98.042
98.043
pass
pass
pass
fail
2.17
4.89
4.91
2.69
2.23
2.72
2.73
2
54
1
2
3
4
97.915
97.916
97.917
97.918
pass
fail
pass
fail
2.47
3.32
5.03
4.77
2.02
2.26
2.26
2.4
55
1
2
3
4
98.037
98.028
98.028
98.03
pass
pass
pass
fail
2.72
4.68
5.42
3.38
2.26
1.89
2.84
2.17
56
1
2
3
4
98.011
98.049
98.059
98.467
pass
pass
pass
57
1
2
3
4
97.863
97.867
97.87
97.876
pass
pass
fail
fail
2.28
2.45
3.9
3.46
1.83
2.08
2.36
2.43
58
1
2
3
4
97.82
97.821
97.825
97.835
pass
fail
pass
fail
4.48
4.29
4.43
4.09
2.99
2.69
3.06
2.71
59
1
97.836
pass
2.55
3.25
2.75
4.22
4.02
other conforamtion
other conforamtion
2.39
3.38
5.89
2.98
2.41
1.62
3.51
3.3
2.94
1.71
2.8
2
3
4
97.847
97.858
97.881
fail
fail
fail
3.94
3.23
4.97
60
1
2
3
4
98.065
98.066
98.069
98.075
pass
fail
fail
61
1
2
3
4
97.926
97.927
97.948
97.953
pass
pass
fail
pass
3.22
4.15
6.16
3.96
2.75
2.61
1.87
3.03
62
1
2
3
4
99.204
99.205
99.207
99.207
pass
pass
pass
fail
2.89
4.8
4.64
3.43
2.29
2.64
2.27
2.73
63
1
2
3
4
104.31
104.48
104.51
／
pass
fail
fail
／
3.69
3.59
4.78
／
2.31
2.57
2.56
／
64
1
2
3
4
98.863
98.864
98.864
98.867
pass
pass
pass
fail
2.08
3.84
4.03
4.19
1.97
1.78
1.97
2.45
65
1
2
3
4
98.685
98.69
98.695
／
pass
pass
fail
／
4.42
5.05
5.04
／
2.98
2.98
2.58
／
66
1
2
3
4
101.07
101.08
101.08
101.08
pass
fail
fail
pass
2.3
3
2.91
3.86
2.17
2.43
2.63
1.39
67
1
2
3
4
100.4
100.41
100.41
100.41
pass
pass
pass
pass
2.33
5.16
3.98
5.46
1.52
2.38
2.04
2.95
3.97
4.11
4.9
other conforamtion
2.94
2.67
2.42
2.78
1.96
2.46
68
1
2
3
4
98.629
98.634
98.634
98.634
pass
pass
fail
fail
3.03
4.62
3.56
3.01
2.73
2.56
3.17
2.93
69
1
2
3
4
109.03
109.03
109.04
109.04
pass
pass
pass
pass
2.43
2.53
2.72
3.11
2.97
2.49
2.64
3.18
70
1
2
3
4
102.18
102.21
102.23
102.23
pass
pass
pass
pass
2.33
3.91
4.01
5.64
2.52
2.57
2.98
2.64
71
1
2
3
4
118.98
118.98
118.99
118.99
pass
pass
pass
fail
3.47
3.62
3.67
5.02
2.73
1.99
2.47
2.35
72
1
2
3
4
99.247
99.253
99.267
99.273
pass
pass
73
1
2
3
4
97.818
97.823
97.826
97.828
pass
pass
fail
pass
2.2
2.82
5.02
2.81
1.56
2.51
3.32
1.51
74
1
2
3
4
98.323
98.324
98.331
98.355
pass
pass
pass
pass
3.77
4.07
3.89
4.26
2.1
3.01
3.09
3.15
75
1
2
3
4
98.473
98.479
98.482
98.514
pass
fail
fail
fail
3.63
4.44
4.06
5.32
2.06
3.99
2.47
3.43
76
1
2
3
4
101.21
101.39
101.4
101.4
pass
pass
pass
pass
3.83
4.62
4.97
3.94
2.27
2.53
2.44
2.17
pass
1.96
2.81
other conforamtion
3.31
2.15
1.99
1.94
77
1
2
3
4
102.59
102.69
102.69
102.69
pass
pass
pass
pass
2.53
4
4.81
4.72
2.08
2.99
2.64
2.8
78
1
2
3
4
104.07
104.1
104.1
104.11
pass
fail
pass
fail
2.69
4.93
4.44
3.61
1.74
2.58
2.56
2.43
79
1
2
3
4
98.172
98.315
／
／
pass
fail
／
／
4.2
4.01
／
／
2.59
1.96
／
／
80
1
2
3
4
98.167
98.178
98.235
98.26
pass
fail
pass
fail
2.08
2.08
3.11
4.11
1.4
1.41
1.6
2.17
81
1
2
3
4
98.181
98.12
98.2
98.2
pass
pass
pass
pass
3.21
3.35
3.09
2.82
1.64
2.08
3.09
2.4
82
1
2
3
4
98.199
98.256
／
／
pass
pass
／
／
2.03
4.76
／
／
2.2
2.85
／
／
83
1
2
3
4
98.131
98.156
98.161
98.165
pass
pass
pass
pass
3.19
4.95
4.16
3.26
2.76
2.71
3.04
1.53
84
1
2
3
4
97.898
97.927
97.948
97.981
pass
pass
fail
fail
4.15
4.36
4.93
3.52
2.34
2.38
1.55
2.47
85
1
2
3
97.906
97.909
97.966
pass
fail
pass
4.09
4.31
4.84
1.92
2.99
2.26
4
97.972
fail
4.89
2.15
86
1
2
3
4
97.907
／
／
／
pass
／
／
／
3.56
／
／
／
2.13
／
／
／
87
1
2
3
4
97.901
97.906
97.911
97.97
pass
pass
pass
pass
2.59
5.51
5.68
5.71
2.05
2.59
3.02
2.85
88
1
2
3
4
97.966
97.986
97.998
／
pass
fail
fail
／
3.2
5.6
5.12
／
1.98
2.93
2.32
／
89
1
2
3
4
98.002
98.006
98.02
98.042
pass
fail
fail
3.38
5.22
4.2
other conforamtion
2.5
3.53
3.15
90
1
2
3
4
97.879
97.897
97.91
97.931
pass
2.22
other conforamtion
3.36
3.83
1.8
91
1
2
3
4
97.874
97.895
97.911
97.963
pass
pass
pass
pass
2.99
4.49
3.45
5.17
2.34
3.52
2.63
2.37
92
1
2
3
4
97.972
97.972
97.976
98.001
pass
pass
pass
pass
3.78
4.05
4.52
3.94
2.78
2.83
3.32
2.41
93
1
2
3
4
97.926
98.025
／
／
pass
fail
／
／
3.78
6
／
／
1.88
3.14
／
／
94
1
2
97.934
97.935
pass
fail
2.72
4.15
2.49
1.79
fail
pass
2.49
3.13
3
4
97.952
97.957
pass
pass
4.71
3.2
3.16
2.29
95
1
2
3
4
99.205
99.251
99.253
99.288
pass
pass
pass
pass
1.69
5.57
3.57
3.52
2.43
2.63
3.48
1.45
96
1
2
3
4
97.923
97.932
／
／
pass
fail
／
／
3.04
5.51
／
／
2.16
2.85
／
／
97
1
2
3
4
98.13
98.166
98.195
98.407
pass
pass
pass
pass
3.49
4.64
6.9
6.03
1.95
3.11
4.77
3.69
98
1
2
3
4
97.983
97.983
97.986
97.989
pass
fail
fail
fail
4.07
4.92
4.43
5.37
2.67
3.63
3.02
3.58
99
1
2
3
4
98.269
98.271
98.347
98.403
pass
pass
100
1
2
3
4
97.919
97.928
97.934
97.939
pass
fail
fail
pass
2.37
2.59
3.2
4.47
2.25
2.25
2.27
2.3
101
1
2
3
4
97.922
97.963
／
／
pass
fail
／
／
2.06
5.77
／
／
2.15
3.13
／
／
102
1
2
3
4
98.169
98.173
／
／
pass
fail
／
／
3.01
4.12
／
／
2.26
2.53
／
／
103
1
97.873
pass
2.41
1.9
fail
2.64
4.42
other conforamtion
3.71
2.02
2.79
1.87
2
3
4
97.874
97.876
97.876
fail
fail
fail
6.15
3.37
3.96
3.45
2.46
2.44
104
1
2
3
4
99.301
99.303
99.306
99.307
pass
pass
pass
pass
1.88
4.14
3.82
4.21
1.79
2.58
2.25
2.9
105
1
2
3
4
99.219
99.221
99.225
／
pass
fail
pass
／
1.59
5.62
2.2
／
2.22
4.11
2.63
／
106
1
2
3
4
97.946
97.975
97.998
98.001
pass
pass
pass
fail
2.07
5.08
3.76
5.19
1.81
3.58
2.58
3.15
107
1
2
3
4
97.922
97.923
97.924
97.926
pass
fail
pass
pass
3.88
4.6
4.82
4.06
2.29
2.16
2.73
2.72
108
1
2
3
4
99.238
99.246
99.249
99.252
pass
fail
fail
pass
2.31
3.11
4.23
4.65
2.93
2.37
3.17
2.97
109
1
2
3
4
99.314
99.377
／
／
fail
fail
／
／
4.74
5.36
／
／
2.17
3.29
／
／
110
1
2
3
4
108.12
108.13
108.13
108.14
fail
fail
fail
fail
2.19
1.96
3.09
3.11
2.23
1.85
2.21
2.1
111
1
2
3
4
108.02
108.03
108.04
108.06
pass
pass
pass
pass
2.51
2.71
3.11
3.66
2.07
3.24
2.03
1.62
112
1
2
3
4
107.99
108
108.01
108.02
pass
pass
fail
fail
4.8
4.61
2.42
2.7
3.22
4.15
1.96
2.85
113
1
2
3
4
108.05
108.06
108.06
108.07
pass
fail
fail
fail
2.47
2.84
4.58
1.91
1.78
2.44
4.08
1.99
114
1
2
3
4
108.01
108.01
108.02
108.03
pass
pass
fail
fail
4.59
3.98
2.79
3.31
2.96
2.49
2.6
2.14
115
1
2
3
4
108.06
108.11
108.38
／
pass
fail
fail
／
2.9
3.72
5.1
／
1.67
2.37
3.01
／
116
1
2
3
4
119.12
119.13
119.14
119.14
pass
pass
fail
fail
1.94
2.63
3.79
3.71
1.81
1.68
2.44
1.89
117
1
2
3
4
97.927
97.928
97.928
97.929
pass
pass
pass
pass
2.72
3.37
4.61
3.23
2.37
2.46
2.4
2.19
118
1
2
3
4
110.65
110.65
110.66
110.66
pass
fail
fail
fail
4.65
3.16
2.05
3.4
2.98
2.29
1.53
2.23
119
1
2
3
4
110.61
110.68
110.73
／
pass
fail
fail
／
3.27
4.18
4.54
／
2.52
3.05
2.67
／
120
1
2
3
4
110.23
110.25
110.25
110.26
pass
fail
fail
fail
3.45
3.63
3.69
5.35
2.14
1.81
3.14
3.43
121
1
2
3
4
109.9
109.91
109.91
109.93
pass
fail
fail
pass
2.15
1.7
2.69
5.06
2.74
1.67
1.72
2.7
122
1
2
3
4
105.95
105.95
106.06
106.09
pass
fail
fail
fail
3.51
3.21
4.01
3.43
2.23
2.4
3.47
1.97
123
1
2
3
4
106.86
106.86
106.87
106.87
pass
pass
fail
fail
2.19
4.36
3.29
3.44
1.56
2.61
2.14
2.8
124
1
2
3
4
106.18
106.22
106.24
／
pass
fail
fail
／
4.66
4.41
4.52
／
2.11
2.66
4.38
／
125
1
2
3
4
111.41
111.42
111.42
111.43
pass
pass
pass
pass
2.46
3.19
4.03
2.44
1.98
2.01
2.91
1.95
126
1
2
3
4
107.01
107.02
107.02
107.02
fail
fail
pass
fail
4.18
2.87
4.14
2.62
2.69
2.38
3.32
2.27
127
1
2
3
4
110.7
110.71
110.71
110.73
pass
pass
fail
pass
1.83
3.63
3.89
4.05
2.01
2.29
1.85
2.7
128
1
2
3
4
110.54
110.56
110.66
110.68
pass
fail
pass
pass
3.2
5.36
4.09
4.34
2.95
3.97
2.55
2.57
129
1
2
3
110.65
110.67
110.67
pass
pass
pass
5.06
5.36
5.57
3.33
3.97
3.56
4
110.68
pass
5.12
3.66
130
1
2
3
4
110.27
110.29
110.35
110.35
pass
pass
pass
pass
5.06
5.36
5.57
5.13
3.33
3.96
3.56
3.66
131
1
2
3
4
110.02
110.02
110.03
110.03
pass
pass
pass
pass
4.29
2.94
4.08
4.25
3.19
2.34
2.47
3.19
132
1
2
3
4
110.52
110.58
110.58
／
pass
pass
fail
／
2.7
4.22
4.56
／
2.62
2.65
2.46
／
133
1
2
3
4
111.91
111.91
111.94
111.95
pass
fail
pass
fail
3.6
3.15
4.73
5.43
2.36
2.1
2.45
3.13
134
1
2
3
4
110.77
110.78
／
／
pass
pass
／
／
2.98
4.63
／
／
2.26
3.03
／
／
135
1
2
3
4
110.77
110.77
110.89
110.9
pass
1
2
3
4
110.07
110.1
110.14
110.14
pass
pass
137
1
2
3
4
98.15
／
／
／
pass
／
／
／
138
1
2
97.94
97.969
pass
136
fail
pass
pass
4.31
other conforamtion
5.44
4.46
2.25
3
4.76
other conforamtion
4.07
2.74
2.79
4.37
／
／
／
4.51
other conforamtion
3.22
2.6
3.05
2.47
／
／
／
2.78
3
4
／
／
／
／
／
／
139
1
2
3
4
97.865
98.897
97.949
97.972
pass
pass
pass
140
1
2
3
4
97.776
97.787
97.791
97.805
pass
pass
pass
pass
141
1
2
3
4
97.497
97.567
97.773
97.81
fail
fail
1.98
5.13
other conforamtion
other conforamtion
1.65
2.86
142
1
2
3
4
97.446
97.481
97.54
97.54
fail
fail
fail
5.18
3.56
1.33
other conforamtion
2.42
2.74
1.46
143
1
2
3
4
97.962
97.964
97.968
97.978
pass
pass
pass
pass
4.45
4.59
3.27
3.83
3.77
2.69
2.74
3.34
144
1
2
3
4
97.943
97.945
97.948
97.952
fail
fail
fail
fail
4.42
3.32
3.14
4.13
2.14
2.85
2.56
2.9
145
1
2
3
4
97.936
97.937
97.943
97.953
pass
pass
pass
pass
3.11
4.19
2.56
4.39
2.42
2.91
2.75
2.87
146
1
2
3
4
97.993
97.993
98.024
98.065
pass
pass
pass
pass
2.84
3.77
3.66
3.58
1.7
2.74
1.91
2.01
147
1
108.32
pass
4.32
3.15
2.39
5
3.88
other conforamtion
2.02
4.55
3.01
2.49
／
／
1.59
3.97
3.69
2.25
2.34
2.57
3.03
2
3
4
108.33
108.33
108.33
pass
pass
pass
3.84
2.85
3.58
2.36
1.84
2.62
148
1
2
3
4
108.42
108.42
108.43
108.45
pass
pass
pass
pass
4.76
2.89
4.01
4
3.88
2.43
2.65
2.58
149
1
2
3
4
108.42
108.43
108.43
108.45
pass
pass
pass
pass
3.03
4.02
4.47
4.53
2.34
2.21
2.7
2.39
150
1
2
3
4
108.35
108.36
108.37
108.39
pass
pass
fail
fail
2.67
4.46
4.66
3.77
1.43
3.34
3.65
2.45
151
1
2
3
4
98.622
98.622
98.623
98.645
fail
fail
152
1
2
3
4
98.61
98.615
98.642
98.645
pass
pass
pass
pass
2.94
3.24
5.26
3.11
1.91
1.96
2.46
2.01
153
1
2
3
4
98.519
98.521
98.531
98.542
fail
fail
fail
fail
4.67
5.7
5.68
5.23
2.88
2.99
3.84
1.85
154
1
2
3
4
98.495
98.498
98.498
98.501
pass
fail
fail
fail
4.59
2.67
3.74
4.12
3.89
3.12
3.17
2.13
155
1
2
3
4
98.5
98.5
98.501
98.503
pass
pass
pass
fail
2.95
4.33
4.83
5.26
2.73
2.88
2.33
3.43
fail
5.36
4.14
other conforamtion
4.69
2.4
2.7
2.32
156
1
2
3
4
98.498
98.5
98.5
98.504
pass
pass
fail
2.34
3.26
2.63
other conforamtion
2.03
2.58
2.12
157
1
2
3
4
98.501
98.502
98.504
98.519
pass
pass
pass
pass
3.43
2.85
3.64
4.46
1.69
2.46
2.45
2.93
158
1
2
3
4
98.462
98.479
98.511
98.522
pass
fail
fail
fail
5.11
2.74
3.68
2.83
2.59
1.99
1.87
1.96
159
1
2
3
4
98.463
98.483
98.537
98.572
pass
pass
pass
fail
1.43
5.62
2.15
4.65
1.43
3.95
2.03
3.01
160
1
2
3
4
97.801
97.809
97.817
97.817
pass
pass
pass
pass
2.44
2.66
4.63
4.01
2.05
2.15
2.15
2.47
161
1
2
3
4
98.243
98.25
98.252
98.252
pass
pass
pass
pass
2.69
2.97
3.6
4.56
1.93
2.02
2.18
2.62
162
1
2
3
4
99.417
99.483
99.492
99.498
pass
pass
fail
pass
2.75
6.12
5.31
3.86
3.28
3.38
2.8
1.69
163
1
2
3
4
99.453
99.478
99.497
99.52
pass
pass
pass
pass
1.76
4.88
4.49
5.63
1.39
2.82
3.26
3.31
164
1
2
3
4
98.273
98.276
98.328
98.302
pass
pass
pass
pass
4.44
4.49
5.34
5.98
2.89
2.86
3.21
3.63
165
1
2
3
4
97.791
97.792
97.795
97.797
pass
pass
pass
pass
2.98
3.91
4.12
3.19
2.73
3.01
2.07
3.01
166
1
2
3
4
97.883
97.889
97.913
97.915
pass
pass
pass
pass
3.46
4.04
4.95
4.25
2.82
2.79
2.36
2.13
167
1
2
3
4
97.79
97.79
97.792
97.792
pass
pass
pass
pass
3.65
4.7
3.75
4.67
1.71
2.74
2.52
2.19
168
1
2
3
4
97.787
97.789
97.792
79.797
pass
pass
pass
pass
3.3
4.04
5.49
4.29
2.45
2.46
2.95
2.6
169
1
2
3
4
97.721
97.746
97.768
97.791
pass
pass
pass
pass
2.16
5.48
3.74
4.34
1.78
3
2.96
2.31
170
1
2
3
4
97.785
97.788
97.791
97.794
pass
pass
pass
pass
3.5
5.15
3.55
4.47
1.6
2.65
1.86
2.76
171
1
2
3
4
98.109
98.11
／
／
pass
fail
／
／
4.12
4.83
／
／
2.11
2.35
／
／
172
1
2
3
4
97.789
97.789
97.793
97.795
pass
pass
pass
pass
2.58
5.41
3.36
5.12
2.09
2.8
1.97
2.19
173
1
2
3
97.912
97.914
97.915
pass
pass
pass
2.9
3.76
4.92
2.35
2.82
2.76
4
97.915
pass
5.35
2.57
174
1
2
3
4
97.783
97.788
97.792
97.793
pass
pass
pass
pass
3.43
4.22
4.49
4.36
2.42
2.07
2.43
2.17
175
1
2
3
4
97.794
97.797
97.797
97.806
pass
pass
pass
pass
2.65
5.33
4.89
3.23
2.51
2.78
2.46
2.24
176
1
2
3
4
97.777
97.789
97.791
97.797
pass
pass
pass
pass
2.38
4.61
2.97
4.71
1.94
2.01
1.89
2.7
177
1
2
3
4
98.291
98.291
98.292
98.297
pass
pass
pass
pass
3.67
4.17
5.44
4.44
2.64
2.62
5.63
2.98
178
1
2
3
4
97.796
97.797
79.798
97.798
pass
pass
pass
pass
2.58
3.11
5.3
3.82
2.38
2.51
2.56
2.95
179
1
2
3
4
97.932
97.934
97.941
97.946
pass
pass
fail
pass
2.56
3.14
3.17
3.31
2.17
2.13
2.45
2.23
180
1
2
3
4
106.29
106.36
106.36
106.36
pass
pass
pass
pass
1.81
4.71
4.72
3.35
1.97
2.28
3.22
2.45
181
1
2
3
4
115.89
／
／
／
pass
／
／
／
4.38
／
／
／
2.24
／
／
／
182
1
2
116.06
116.07
pass
pass
4.06
4.83
2.6
2.8
3
4
116.09
116.09
pass
pass
4.6
4.95
2.21
2.74
183
1
2
3
4
115.96
115.96
115.97
116
pass
pass
pass
pass
2.56
4.76
5.01
4.21
2.19
2.6
2.4
2.24
184
1
2
3
4
115.9
115.93
115.94
115.96
pass
pass
pass
185
1
2
3
4
115.5
／
／
／
fail
／
／
／
4.31
／
／
／
2.51
／
／
／
186
1
2
3
4
116.21
116.22
116.28
116.33
pass
pass
fail
fail
4.96
5.17
4.14
3.76
2.68
3.48
3.26
2.11
187
1
2
3
4
115.96
115.99
116
116.02
pass
pass
pass
pass
4.56
4.85
5.24
5.17
2.78
3.5
2.92
2.59
188
1
2
3
4
97.879
97.88
97.884
97.886
pass
fail
fail
fail
3.48
3.87
3.26
3.95
2.47
2.71
2.38
2
189
1
2
3
4
97.891
97.894
97.929
97.935
pass
pass
fail
fail
2.62
2.68
2.16
4.5
2.25
2.58
1.63
2.78
190
1
2
3
4
98.08
98.1
98.103
98.108
pass
fail
1
97.868
pass
191
pass
2.22
4.15
3.72
other conforamtion
2.58
3.57
other conforamtion
3.26
2.78
2.01
2.54
1.95
1.73
1.64
2.6
2.73
2
3
4
97.872
97.891
97.892
pass
pass
fail
192
1
2
3
4
98.402
98.405
98.419
98.424
pass
fail
pass
193
1
2
3
4
98.35
98.352
98.353
98.369
pass
pass
pass
pass
3.92
4.8
4.28
4.44
2.4
2.98
1.76
2.81
194
1
2
3
4
98.344
98.351
98.393
／
pass
pass
pass
／
4.05
5.41
4.94
／
2.84
2.05
2.48
／
195
1
2
3
4
98.531
98.549
98.577
98.589
pass
pass
pass
fail
3.63
4.49
4.33
3.96
2.08
1.35
2.69
1.84
196
1
2
3
4
98.343
98.41
98.475
98.545
pass
pass
197
1
2
3
4
98.962
98.963
98.969
98.983
pass
pass
fail
pass
4.17
4.49
3.5
5.8
2.55
2.77
1.49
2.98
198
1
2
3
4
97.381
97.383
97.385
97.435
fail
fail
fail
fail
1.55
4.24
3.19
2.92
2.15
2.86
1.77
2.28
199
1
2
3
4
97.831
97.82
97.851
97.855
pass
pass
pass
pass
3.45
4.23
4.32
3.91
2.01
2.62
2.13
1.7
pass
2.93
3.12
4.72
2.93
2.78
3.12
other conforamtion
2.81
3.64
other conforamtion
5.03
1.63
2.68
2.13
1.63
2.73
2.68
2.3
1.51
2.85
200
1
2
3
4
97.837
97.844
97.846
97.853
pass
pass
pass
pass
3.51
5.06
5.81
3.81
1.68
2.25
2.87
1.74
201
1
2
3
4
97.805
97.828
97.871
／
pass
pass
pass
／
3.65
4.23
4.63
／
2.95
2.99
2.62
／
202
1
2
3
4
97.786
97.787
97.789
97.798
pass
pass
pass
pass
3.22
4.16
4.05
4.6
2.89
3.26
2.78
3.44
203
1
2
3
4
97.821
97.839
97.842
97.842
pass
pass
pass
pass
3.53
4.94
4.59
4.84
2.09
2.41
2.34
2.3
204
1
2
3
4
97.776
97.777
97.779
97.783
pass
pass
pass
pass
2.33
2.6
4.17
3.18
1.72
2.87
3.18
2.93
205
1
2
3
4
97.772
97.779
97.816
97.827
pass
pass
pass
fail
2.99
4.64
5.52
5.46
2.24
3.5
3.41
3.52
206
1
2
3
4
97.833
97.838
97.841
97.842
pass
pass
fail
pass
3.51
4.77
3.9
5.28
2.57
2.11
2.59
2.37
207
1
2
3
4
97.877
／
／
／
fail
／
／
／
5.22
／
／
／
2.8
／
／
／
208
1
2
3
4
101.38
101.42
101.43
101.48
pass
fail
pass
pass
1.62
2.63
4.33
4.31
1.64
2.11
2.73
2.87
209
1
2
3
4
97.835
97.853
97.885
97.843
pass
fail
pass
pass
4.5
3.49
3.41
2.33
3.93
2.4
2.24
1.97
210
1
2
3
4
97.731
97.747
97.779
97.781
pass
fail
pass
fail
4.63
3.93
2.63
3.11
3.45
2.46
2.69
1.88
211
1
2
3
4
97.725
97.739
97.739
97.944
pass
pass
pass
fail
4.91
4.24
2.45
4.92
3.49
3.32
2.53
2.82
212
1
2
3
4
97.881
97.883
97.885
97.924
pass
pass
fail
fail
6.18
1.87
2.89
3.58
3.47
2.01
1.55
1.93
213
1
2
3
4
97.974
98.063
／
／
pass
pass
／
／
4.88
3.48
／
／
3.42
2.41
／
／
214
1
2
3
4
98.025
／
／
／
pass
／
／
／
3.6
／
／
／
2.6
／
／
／
215
1
2
3
4
97.99
97.998
98.033
98.045
pass
pass
pass
pass
3.87
3.99
4.21
4.44
2.93
2.96
3.6
2.83
216
1
2
3
4
98.065
／
／
／
pass
／
／
／
3.08
／
／
／
2.73
／
／
／
217
1
2
3
97.774
97.777
97.819
pass
pass
fail
3.21
3.52
4.22
2.21
2.02
2.21
4
／
／
／
／
218
1
2
3
4
97.75
97.753
97.764
97.766
pass
pass
pass
fail
3.5
3.6
4.5
5.43
2.36
3.53
2.4
3.45
219
1
2
3
4
97.822
97.836
97.877
／
pass
pass
fail
／
3.25
4.78
4.35
／
2.06
2.75
2.91
／
220
1
2
3
4
97.902
97.816
97.871
／
pass
fail
fail
／
3.92
4.39
6.04
／
2.02
2.64
3.11
／
221
1
2
3
4
97.884
／
／
／
pass
／
／
／
2.75
／
／
／
1.84
／
／
／
222
1
2
3
4
97.97
98.1
98.988
99.012
pass
pass
pass
223
1
2
3
4
97.841
／
／
／
fail
／
／
／
4.28
／
／
／
2.64
／
／
／
224
1
2
3
4
97.524
97.535
97.537
97.554
pass
fail
fail
fail
5.51
4.23
2.15
2.85
2.55
2.94
2.41
2.61
225
1
2
3
4
97.813
97.825
／
／
pass
pass
／
／
3.98
2.9
／
／
2.08
2.23
／
／
226
1
2
97.628
97.644
pass
2.83
3.67
5.59
other conforamtion
1.6
other conforamtion
1.4
2.02
2.68
2.11
3
4
97.652
97.663
fail
4.63
other conforamtion
2.86
1
2
3
4
97.808
97.823
97.92
／
pass
1.67
other conforamtion
4.11
／
1.54
228
1
2
3
4
97.625
97.636
97.694
／
pass
pass
pass
／
1.78
3.49
3.13
／
1.76
1.96
1.99
／
229
1
2
3
4
97.869
98.027
98.036
98.188
pass
pass
pass
pass
3.63
3.87
5.01
4.16
2.94
2.8
3.6
2.23
230
1
2
3
4
97.739
97.739
97.744
97.755
pass
231
1
2
3
4
100.32
100.33
100.35
100.38
pass
fail
fail
fail
3.4
3.37
4.27
4.99
2.43
3.3
3.37
3.21
232
1
2
3
4
100.11
100.11
100.12
100.24
pass
pass
pass
pass
2.98
3.09
4.75
4.57
2.88
2.76
3.16
2.92
233
1
2
3
4
102.48
102.49
102.49
102.49
pass
pass
pass
pass
3.58
4.48
4.59
4.91
2.31
2.5
2.39
2.75
227
pass
／
3.6
other conforamtion
other conforamtion
other conforamtion
2.7
／
2.95
Screening result of CASS
Table S2 Screening information of each compound
Compound
Conformational check
result
Distance 1 (Å)
Distance 2 (Å)
Accepted or rejected
by CASS
Reaction with enzyme
happen or not reported by
reference
Reference number of
the compounds
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
pass
pass
pass
pass
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
pass
pass
pass
pass
3.28
6.39
2.83
3.74
2.66
3.06
2.5
4.29
3.85
5.12
2.76
3.74
2.37
4.2
2.2
3.07
3.06
1.98
3.04
3.41
2.23
4.68
2.51
3.29
2.09
2.53
2.32
3.31
2.65
3.59
3.14
3.24
1.69
3.53
1.94
2.05
2.86
2.81
2.8
1.86
accepted
rejected
accepted
rejected
accepted
rejected
accepted
rejected
accepted
rejected
accepted
rejected
accepted
rejected
accepted
rejected
accepted
accepted
accepted
accepted
yes
no
yes
no
yes
no
yes
no
yes
no
yes
no
yes
no
yes
no
yes
yes
yes
yes
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
3
4
4
4
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
pass
pass
pass
pass
fail
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
fail
fail
pass
pass
pass
pass
pass
2.75
2.72
4.44
1.34
4.32
2.73
2.02
2.89
5.54
3.65
2.89
3.69
3.51
2.57
2.36
3.5
4.3
3.69
3.08
3.99
2.66
2.9
2.94
1.29
4.93
3.13
1.81
1.22
2.54
2.56
2.28
2.08
2.31
2.15
3.08
3.03
3.15
2.59
3.41
1.99
1.72
3.13
3.17
2.14
2.21
2.03
1.72
3.35
2.37
2.49
3.05
2.95
accepted
accepted
accepted
accepted
rejected
accepted
rejected
accepted
accepted
accepted
rejected
accepted
rejected
accepted
accepted
rejected
rejected
accepted
rejected
rejected
rejected
rejected
accepted
accepted
accepted
accepted
yes
yes
yes
yes
no
yes
no
yes
yes
yes
no
yes
no
yes
yes
no
no
yes
no
no
no
no
yes
yes
yes
yes
4
4
4
4
5
5
5
5
6
6
6
6
6
6
6
6
6
6
6
6
6
6
7
7
7
7
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
3.09
5.2
3.16
4.57
2.75
3.24
2.17
2.47
2.72
2.9
2.28
4.48
2.55
3.97
3.22
2.89
3.69
2.08
4.42
2.3
2.33
3.03
2.43
2.33
3.47
1.96
1.64
3.01
2.08
2.61
1.62
2.88
2.23
2.02
2.26
2.94
1.83
2.99
3.25
2.78
2.75
2.29
2.31
1.97
2.98
2.17
1.52
2.72
2.97
2.52
2.73
2.15
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
8
8
8
8
8
9
10
10
10
10
11
12
12
12
12
13
13
13
13
13
13
13
13
13
13
13
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
2.2
3.77
3.63
3.83
2.53
2.69
4.2
2.08
3.21
2.03
3.19
4.15
4.09
3.56
2.59
3.2
3.38
2.22
2.99
3.78
3.78
2.72
1.69
3.04
3.49
4.07
1.56
2.1
2.06
2.27
2.08
1.74
2.59
1.4
1.64
2.2
2.76
2.34
1.92
2.13
2.05
1.98
2.5
1.8
2.34
2.78
1.88
2.49
2.43
2.16
1.95
2.67
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
13
14
14
15
15
15
16
16
16
16
17
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
2.64
2.37
2.06
3.01
2.41
1.88
1.59
2.07
3.88
2.31
4.74
2.19
2.51
4.8
2.47
4.59
2.9
1.94
2.72
4.65
3.27
3.45
2.15
3.51
2.19
4.66
2.02
2.25
2.15
2.26
1.9
1.79
2.22
1.81
2.29
2.93
2.17
2.23
2.07
3.22
1.78
2.96
1.67
1.81
2.37
2.98
2.52
2.14
2.74
2.23
1.56
2.11
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
rejected
rejected
accepted
rejected
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
no
yes
no
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
19
19
19
19
19
19
19
19
19
19
19
20
20
20
20
20
20
21
22
23
23
23
23
23
23
23
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
fail
pass
fail
pass
pass
pass
pass
pass
pass
2.46
4.18
1.83
3.2
5.06
5.06
4.29
2.7
3.6
2.98
4.31
3
4.37
4.51
2.39
2.02
1.98
5.18
4.45
4.42
3.11
2.84
4.32
4.76
3.03
2.67
1.98
2.69
2.01
2.95
3.33
3.33
3.19
2.62
2.36
2.26
2.25
2.74
2.47
2.78
1.59
2.25
1.65
2.42
3.77
2.14
2.42
1.7
3.15
3.88
2.34
1.43
accepted
rejected
accepted
accepted
rejected
rejected
rejected
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
rejected
rejected
rejected
rejected
accepted
accepted
rejected
rejected
accepted
accepted
yes
no
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
no
no
no
no
yes
yes
no
no
yes
yes
23
23
23
23
23
23
23
23
23
23
23
23
24
24
24
24
24
24
25
25
25
25
25
25
25
25
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
fail
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
5.36
2.94
4.67
4.59
2.95
2.34
3.43
5.11
1.43
2.44
2.69
2.75
1.76
4.44
2.98
3.46
3.65
3.3
2.16
3.5
4.12
2.58
2.9
3.43
2.65
2.38
2.4
1.91
2.88
3.89
2.73
2.03
1.69
2.59
1.43
2.05
1.93
3.28
1.39
2.89
2.73
2.82
1.71
2.45
1.78
1.6
2.11
2.09
2.35
2.42
2.51
1.94
rejected
accepted
rejected
rejected
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
26
26
26
26
26
26
26
26
26
27
27
28
28
28
29
29
29
29
29
29
29
29
29
29
29
29
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
pass
pass
pass
pass
pass
pass
pass
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
pass
pass
pass
pass
3.67
2.58
2.56
1.81
4.38
4.06
2.56
2.22
4.31
4.96
4.56
3.48
2.62
2.58
2.78
2.93
3.92
4.05
3.63
2.81
4.17
1.55
3.45
3.51
3.65
3.22
2.64
2.38
2.17
1.97
2.24
2.6
2.19
2.01
2.51
2.68
2.78
2.47
2.25
1.73
2.73
1.63
2.4
2.84
2.08
2.31
2.55
2.15
2.01
1.68
2.95
2.89
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
rejected
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
rejected
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
no
yes
yes
yes
yes
29
29
29
30
31
31
31
31
31
31
31
32
32
32
32
32
32
32
32
32
32
33
33
33
33
33
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
pass
pass
pass
pass
fail
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
pass
fail
pass
pass
pass
pass
pass
3.53
2.33
2.99
3.51
5.22
1.62
4.5
4.63
4.91
6.18
4.88
3.6
3.87
3.08
3.21
3.5
3.25
3.92
2.75
2.83
4.28
5.15
3.98
1.6
1.67
1.78
2.09
1.72
2.24
2.57
2.8
1.64
3.93
3.45
3.49
3.47
3.42
2.6
2.93
2.73
2.21
2.36
2.06
2.02
1.84
1.4
2.64
2.55
2.08
2.11
1.54
1.76
accepted
accepted
accepted
accepted
rejected
accepted
rejected
rejected
rejected
rejected
rejected
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
accepted
rejected
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
yes
no
no
no
no
no
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
yes
33
33
33
33
33
33
33
33
33
33
33
33
33
33
34
34
34
34
34
34
34
34
34
34
34
34
229
230
231
232
233
pass
pass
pass
pass
pass
3.63
3.6
3.4
2.98
3.58
2.94
2.95
2.43
2.88
2.31
accepted
accepted
accepted
accepted
accepted
yes
yes
yes
yes
yes
34
34
34
34
35
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