1
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
8
8
8
8
7
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
2
-1
5
1
1
1
2
3
4
5
5
5
5
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
13
14
14
14
7
13
12
12
13
6
8
9
10
7
15
16
11
17
18
19
20
21
22
23
24
25
26
12
27
28
14
29
30
31
1
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
7
1
6
11
17
3
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
0.3387
3.4786
1.8428
0.4166
-2.2359
-0.7783
0.1368
-3.1119
-2.4103
-2.6433
1.4879
2.3478
0.4627
0.6678
-0.7073
-0.5669
-0.3089
-2.9705
-2.8083
-4.1563
-2.0398
-3.4837
-1.9129
-2.245
-2.3
-3.7365
1.3299
2.09
-0.1953
0.7681
1.5832
0.9262
-1.7069
-1.4073
2.5213
-0.7251
-1.1579
-0.0961
-1.7972
0.5837
-0.5289
-0.6438
-1.3163
2.1935
3.1549
-2.1051
-1.3392
0.3239
-2.7295
-1.921
-1.4762
1.417
0.7378
0.5071
0.4089
-1.3879
-0.4723
-1.3744
0.1756
3.128
4.1684
2.901
0.46
-0.3119
1.2523
-1.2091
0.027
0.0914
-0.5161
0.659
0.784
-1.426
-0.9795
0.1002
-0.0312
1.1001
-0.4563
1.1503
-1.4193
0.1044
1.7028
0.6031
0.1863
0.9384
1.7551
-1.819
-2.01
-1.463
-1.7823
-1.3923
1.7699
0.7012
1.6404
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000000100000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
37.801
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.427
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17907859857256425260
13132413 78 18339935856441330356
16945 1 18127404777055172104
17841504 4 18338806718360982307
18410436 195 18412821378365737484
20361792 2 18413103948606886951
20645477 70 18193836175106948431
20653091 64 18337681930618404851
20711985 327 18273495675867710310
20711985 344 18052533275153547866
21041028 32 18342473533857807689
21061003 4 18410298003707379195
21524375 3 17335906067529293413
22112679 90 18128282041358100696
23419403 2 17977062926062270852
23552423 10 18193564595396549919
23557571 272 18127697028774774262
23598294 1 17832149325056171186
2748010 2 18339911658547624660
305870 269 17981602981145137625
31174 14 18192722361058170003
528862 383 18124596637411617035
7364860 26 18197783412505576099
81228 2 18051694343465326048
81539 233 17831573545929999781
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
259.66
4.28
3.04
1.21
1.75
2.55
0.16
-3.13
-0.22
-2.18
-0.56
0.21
0.17
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
494.342
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
160.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
43
65
46
25
35
57
19
53
42
34
37
41
50
30
14
13
10
56
28
55
22
17
44
52
48
21
7
61
16
66
36
12
32
40
1
24
29
63
47
9
39
60
5
20
31
62
51
4
59
67
8
18
11
33
26
6
27
64
15
58
54
23
38
3
45
49
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion
14
1
0
1
0
0
0
0
1
1