20801170
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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
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
73
74
75
76
77
78
79
80
81
17
16
8
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
6
6
7
8
9
9
9
10
10
10
11
11
11
12
13
13
13
14
14
14
15
15
15
16
16
17
17
18
18
18
19
19
19
20
20
20
21
22
23
23
24
24
25
26
26
26
27
27
28
28
29
30
30
31
32
32
34
35
35
35
35
36
36
36
37
37
37
38
38
38
39
41
41
42
42
43
43
44
39
44
21
12
34
33
41
40
41
33
40
16
17
18
13
21
55
22
23
26
29
14
15
45
16
46
47
17
48
49
50
51
52
53
19
20
54
56
57
58
59
60
61
22
24
25
27
25
62
28
29
63
64
31
65
30
66
32
31
33
67
34
68
39
36
37
38
40
69
70
71
72
73
74
75
76
77
42
78
79
43
80
44
81
1
1
1
2
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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
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
73
74
75
76
77
78
79
80
81
-7.1753
-4.9143
-2.4546
-2.6963
5.7348
7.3602
5.4963
6.3446
-3.6789
-1.8557
-0.2832
-1.7548
-3.0083
-4.1789
-2.6673
-3.9523
-2.491
-3.5166
-2.6357
-4.888
-1.6251
-0.4229
0.9928
0.7773
1.6831
-1.327
1.5827
3.0284
-2.1256
3.6315
2.9178
-3.2825
5.0478
-3.6009
7.2176
8.731
6.4846
6.7218
-4.6882
6.9163
7.128
-5.6588
-6.6005
-6.314
-3.3088
-4.3542
-5.0933
-3.4759
-1.7543
-3.1303
-4.8553
-2.3357
-1.5782
-3.0544
-1.207
-3.1397
-1.6839
-2.3741
-4.786
-5.5404
-5.3991
0.9964
-1.9573
-0.8509
1.0402
3.5662
3.392
-3.8011
9.1235
9.2687
8.9798
5.408
6.8454
6.626
7.2145
5.6421
6.9217
7.6013
7.6213
-5.7081
-7.4435
-3.0023
-3.4238
0.278
-3.6436
-0.7233
-0.2046
-2.7005
1.8058
4.4774
2.0071
-1.3
-3.6109
2.8235
2.5005
4.3133
3.0341
4.7861
4.9812
4.0358
5.1443
0.7378
0.0606
-1.6287
0.6264
-0.4309
-2.2555
-2.882
-0.4841
-2.5911
-1.7305
-2.9098
-1.9495
-1.7949
-2.6496
1.3806
1.3156
0.3799
2.8002
-2.4289
1.0509
-0.6549
-1.4564
-1.5289
-2.5542
2.5942
1.4188
2.9529
4.8914
4.5285
2.4427
2.8056
5.872
4.3455
5.9767
2.3479
3.1063
3.796
4.5278
5.6326
5.7761
4.1918
1.685
-1.8945
-3.1581
-3.8081
0.4448
-3.8762
-1.105
0.3053
1.9852
1.6057
0.3784
-0.6434
0.6241
3.5451
2.891
3.0665
-1.6357
0.0294
-0.7184
-0.8592
4.5288
2.6505
-3.386
0.5848
-0.9425
0.7492
0.2137
0.2785
0.0294
-1.9975
-2.1253
-0.4365
-2.3061
-1.3746
-2.2242
0.0435
-0.7777
1.3931
2.2049
2.0407
-2.5666
-2.1865
-1.7264
-1.823
-1.5292
-2.4346
-1.5273
-1.1132
-1.216
-0.9101
-1.1143
-0.7409
-0.4717
0.3926
2.5207
2.7655
3.4243
2.8396
1.2754
1.0556
-0.5955
1.1758
2.2425
3.1166
-3.3354
-1.3343
-1.7808
-2.6907
-2.7926
0.4628
0.6198
-0.8028
-0.3617
1.3718
-1.2944
2.493
1.722
3.1508
3.0167
1.4275
2.2119
-1.7748
-3.2472
-2.8364
-1.6828
-0.9457
-0.9579
-1.1704
2.6038
2.0844
3.7924
3.2179
3.2704
4.483
2.2038
2.6725
3.8835
-0.7183
-1.2949
0.3846
2.3571
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
013D669200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
75.1067
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.139
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11007060 377 18266442231545562829
11399510 152 18261672589239374450
11456790 92 17898322561656448435
12061779 8 15841558526340647682
14150022 121 18335435555258659470
14705955 166 18409726278919345451
15721738 15 8402023034519312789
16114785 44 18342444933808104471
18603816 31 14779263099258523769
21344244 78 18118150136883611047
22122407 14 17773864334291060908
3388396 114 12747806613759601211
437795 70 9725628296711846053
4616759 239 18114729499673034795
5104073 3 18189317019366267366
6695519 79 18202559601408780854
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
856.08
21.47
7.4
4.38
39.55
9.26
3.01
-1.69
28.19
-14.86
2.4
-2.38
-0.21
8.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1815.26
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
485.3
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
69
79
116
56
107
93
108
106
35
122
111
85
47
53
118
80
51
43
76
102
100
36
32
94
104
113
60
84
37
66
117
92
101
95
49
9
68
73
58
63
44
59
121
28
50
96
27
26
119
40
83
103
23
61
31
45
109
123
86
13
81
21
62
33
120
34
7
97
89
82
115
99
29
87
124
67
127
125
57
22
72
126
25
78
2
114
105
52
42
41
75
14
74
90
11
110
91
10
55
17
15
112
38
24
5
48
46
98
12
71
39
64
65
16
20
4
3
8
54
19
70
77
30
18
6
88
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
44
1 -0.12
10 -0.73
11 0.05
12 -0.41
13 0.3
16 0.27
17 0.27
18 0.27
2 -0.08
21 0.71
22 -0.24
23 -0.15
24 -0.15
26 0.44
27 -0.15
28 -0.15
29 0.11
3 -0.57
30 0.09
31 -0.15
32 -0.15
33 0.63
34 0.14
35 0.06
39 0.04
4 -0.02
40 0.66
41 0.56
42 -0.15
43 -0.15
44 0.16
5 -0.43
55 0.37
6 -0.43
62 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.57
8 -0.57
80 0.15
81 0.15
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 10 donor
1 11 cation
1 12 acceptor
1 3 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 18 19 20 hydrophobe
4 35 36 37 38 hydrophobe
5 11 22 23 24 25 rings
5 2 39 42 43 44 rings
5 4 12 29 32 34 rings
6 23 25 27 28 30 31 rings
6 9 13 14 15 16 17 rings
44
0
0
0
0
0
0
0
1
2