445713
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
15
15
8
8
8
8
8
8
8
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
2
2
2
3
5
7
8
10
10
10
10
11
11
11
12
12
12
12
13
13
14
15
15
15
16
16
17
17
17
18
18
19
19
20
20
20
21
21
22
22
23
23
23
24
24
24
3
4
5
6
4
7
8
9
22
50
51
52
11
14
25
26
16
27
28
13
15
29
30
14
17
31
18
32
33
19
20
34
35
36
21
37
22
38
39
40
41
23
24
42
43
44
45
46
47
48
49
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
13
12
17
14
31
10
2
1
16
11
20
19
38
22
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
2.6343
4.6647
1.4256
3.9693
2.4891
2.6703
5.1546
6.0404
3.8006
-2.907
-1.5263
-3.4811
-3.6533
-2.7911
-3.533
-0.7131
-4.9328
-2.3785
0.4488
-1.3056
-2.4143
1.2862
-3.7325
-1.2153
-3.5089
-3.4134
-0.9877
-1.6442
-2.5353
-4.2753
-1.9157
-3.4666
-4.5137
-5.7533
-5.2571
-4.8219
-1.3969
0.8379
-1.9313
-0.5492
-1.9327
0.8627
2.268
-3.7528
-4.6194
-3.844
-0.2846
-1.1753
-1.2546
3.0382
5.5444
6.6124
-1.3772
0.5375
-0.3092
-0.4736
-2.0244
-2.3812
-0.4402
0.9489
1.6866
2.8989
3.3822
-0.3636
0.7325
1.7471
-1.7847
2.2685
0.6678
-2.0844
1.802
1.6617
-2.4478
0.6926
-2.6068
-2.7331
2.6337
3.7289
3.8113
4.1961
-0.226
-0.2599
1.7741
-2.4898
-1.9625
0.3001
1.6436
-0.0067
-1.9939
2.2686
2.3938
1.3549
0.8006
0.2137
1.0931
-3.5698
-2.593
-1.817
-2.6285
-2.0368
-3.7557
-2.8031
-0.0454
1.6344
-0.2394
0.6905
-0.1443
-0.361
-1.715
0.8761
1.8806
-0.0514
1.1191
-0.0099
-0.4678
2.1882
1.1573
0.9499
1.6098
-1.0904
0.3603
0.6946
-0.5939
-2.3353
-0.6015
-1.1442
-1.312
-1.4601
-0.8853
0.4967
0.3874
-1.1935
2.7285
2.9386
1.5992
2.4489
1.1674
0.9867
-0.0123
-0.4925
1.159
0.3096
-2.8587
-3.0628
-2.0832
-2.0282
-1.4148
-1.8355
-0.6803
-2.0629
-0.8939
-2.3037
-1.8486
-1.9475
2.6896
0.3548
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006CD1100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-24.0895
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.913
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11014199 57 17908145730259178190
11370993 144 17916600721214994376
11552529 35 18202562890798945257
11595378 159 18113616781353022866
12553582 1 18192731131011987119
12633257 1 17917162696506563857
13583140 156 16630805542957699754
13994607 96 16056599884702362601
14081887 123 18411699868089720240
19026451 147 17765147667809543815
21202864 24 18272371979273659940
339767 52 17894633660155761897
3459 110 18200301238694624312
581034 39 18058459866661575702
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
460.52
10.52
3.99
1.93
12.89
0.25
-0.04
-0.76
4.97
-3.27
-1.35
-0.72
-0.37
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
855.896
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
290
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
71
41
10
32
22
60
54
63
5
18
50
46
33
37
70
11
75
43
76
35
45
27
15
77
66
72
55
2
56
23
49
44
39
9
3
42
26
73
28
4
59
13
47
12
68
51
31
79
40
57
14
61
19
78
16
80
25
34
62
38
58
74
67
21
69
65
24
64
53
36
29
6
7
52
30
8
48
17
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 1.51
10 0.14
11 0.14
12 0.14
13 -0.28
14 -0.29
15 0.14
16 -0.28
17 0.14
18 -0.29
19 -0.29
2 1.51
20 0.14
21 -0.28
22 0.42
23 0.14
24 0.14
3 -0.55
31 0.15
37 0.15
38 0.15
4 -0.54
5 -0.77
50 0.5
51 0.5
52 0.5
6 -0.7
7 -0.77
8 -0.77
9 -0.7
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 17 hydrophobe
1 20 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 21 23 24 hydrophobe
4 10 11 14 16 hydrophobe
4 12 13 15 18 hydrophobe
4 2 7 8 9 anion
24
0
0
0
2
2
0
0
1
1