20885163
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
16
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
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
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
17
17
17
18
19
19
20
20
21
22
22
23
24
25
25
25
26
28
28
29
29
30
30
31
23
26
18
27
8
9
12
10
11
13
16
18
53
21
27
57
10
32
33
11
34
35
36
37
38
39
14
40
41
15
42
43
16
44
45
17
46
47
48
49
50
51
52
19
20
22
21
54
23
24
55
24
56
26
27
28
29
30
58
31
59
31
60
61
1
1
2
2
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
1
1
2
1
1
1
2
2
1
1
1
1
1
2
2
1
1
1
1
2
1
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
-3.0371
3.6783
-3.258
3.3864
0.9499
3.4528
-1.4496
2.6764
3.1591
1.178
1.6608
4.8154
-0.4793
5.4631
-0.7455
4.8651
-2.2299
2.9437
1.4976
0.6761
-0.7237
0.9303
-1.2934
-0.4566
-3.4317
-3.6393
-2.7249
-3.9554
-4.3656
-4.6688
-4.8743
2.796
3.0903
3.6222
3.5965
0.7012
0.7335
1.2439
1.5581
4.9701
5.3248
-0.8829
-1.0321
5.4067
6.5321
-0.2226
-0.3803
5.3901
4.9828
-2.6097
-2.8063
-2.4038
2.8249
1.1014
1.5473
-0.8753
-0.9264
-3.8077
-4.5429
-5.0647
-5.4311
2.1619
2.3258
1.8594
-1.324
-2.6959
1.3554
1.9889
-2.1812
-1.7917
-2.23
-1.8393
-1.2798
-2.7381
-0.0718
-3.6847
1.2501
-3.7632
1.8933
1.9073
1.951
1.9339
1.8727
1.9422
1.903
0.5784
0.7482
1.5568
-0.5516
-0.2198
-1.5117
-1.3456
-1.7835
-3.1987
-1.1211
-2.7881
-2.9158
-1.2372
-0.8293
-2.2235
-1.1725
-2.2044
-1.7372
-3.1276
-0.1447
-0.0725
-3.3617
-4.6902
2.0835
1.3588
-2.7878
-4.0947
-4.4744
0.9487
2.009
1.8361
1.913
2.3553
-0.7008
-0.1109
-2.3861
-2.09
1.344
1.524
-2.8322
-0.7609
-0.0265
-0.5698
-1.443
-1.7181
0.6118
-1.3998
0.9304
-1.0645
0.2766
-0.3856
1.4443
-0.8586
1.7663
0.6181
0.7701
-0.3558
-0.233
2.0375
1.0481
2.1764
-0.9064
0.4639
-1.7626
-1.5552
1.1738
-0.8392
0.5259
-2.7333
-1.7135
1.3427
0.7639
-2.1107
-1.5541
0.9231
1.9506
-2.1462
-0.7651
0.4782
-0.5887
0.7057
-0.6322
2.3502
1.2015
-0.3795
-1.9421
2.0846
0.8969
2.58
-1.2546
-1.3555
2.9314
3.181
-2.2356
-2.6224
2.2418
-1.3471
1.0872
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
013EAEAB00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
84.7122
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 16104433751791642196
108634 29 18410587184203773606
11285246 1 17264717732271342630
12156800 1 17541126562773620052
12422481 6 17830481692667348099
13402501 40 18337676416023139735
14251757 17 18335142002839492514
14279260 333 17984712121599880894
14787075 74 18413109459086766638
15721738 202 17774441715414315215
20764821 26 18119260699003329563
25265897 201 13335307373448868417
3052486 1 17751363008842789354
35225 105 16831445687815063393
354706 132 18117018631527015510
392239 28 18411708655402962155
463206 1 18271815643701795393
469060 322 17751388130423040539
508706 21 18188203307985611111
6287921 2 17703790284498537975
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
610.15
10.02
4.36
2.13
3.13
2.8
0.31
0.75
2.79
-0.16
-1.64
-1.26
-0.41
1.65
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1281.772
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
343.8
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
2
28
61
42
17
32
24
87
6
83
60
4
78
59
64
37
97
58
86
67
34
9
65
18
95
66
15
68
94
47
21
99
70
74
82
75
71
1
85
7
81
26
20
54
96
3
10
45
49
69
57
23
101
90
52
48
16
19
33
102
91
88
25
35
92
5
43
22
40
27
62
56
100
30
98
76
36
53
29
50
12
63
77
13
51
80
8
38
44
14
79
41
39
84
11
93
46
72
89
31
73
55
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.2
10 0.27
11 0.27
12 0.27
13 0.27
16 0.3
18 0.54
19 0.09
2 -0.57
20 -0.15
21 0.12
22 -0.15
23 0.1
24 -0.15
25 0.09
26 0.1
27 0.54
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.81
5 -0.81
53 0.37
54 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.55
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
1 7 donor
6 19 20 21 22 23 24 rings
6 25 26 28 29 30 31 rings
6 4 5 8 9 10 11 rings
7 1 7 21 23 25 26 27 rings
31
0
0
0
0
0
0
0
1
4