5779
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
6
7
7
8
8
9
10
10
7
9
6
17
8
18
9
19
10
20
7
8
11
10
12
9
13
14
15
16
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
2
8
7
11
2
1
7
1
6
10
12
1
1
8
3
9
6
13
2
1
9
1
4
8
14
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
0.3618
-0.3694
-1.9163
-1.161
3.0811
-0.3233
0.7773
-1.5552
-1.0281
2.133
-0.1947
0.8733
-2.4146
-1.5506
2.1138
2.4695
0.4816
-1.2331
-1.144
2.768
-1.0644
2.262
0.8003
-2.0048
-0.3229
0.8527
0.2749
0.1816
-1.2194
0.2402
0.5521
0.8216
0.2216
-1.7124
-0.383
1.2444
2.6013
0.6103
-2.9371
-1.2125
-0.5652
0.5617
-1.1734
0.9625
-0.4529
0.6308
-0.2439
0.0575
-0.2162
0.4392
1.6781
-1.1904
0.7322
-1.0426
1.3393
0.7118
0.8869
-1.8376
0.6872
-0.6903
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000169300000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
24.0329
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.803
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 9579520792890876127
12716758 59 18334846212931612122
13024252 1 13479140089904642332
137420 1 14494468632371253663
15310529 11 16877662348796664824
16945 1 18129648695561632180
20653085 51 17386291986857280900
21040471 1 18337669698477653692
23235685 24 18339925909207083561
23552423 10 18261957461381357966
2748010 2 18198900503666700548
29004967 10 18126287686337217898
369184 2 17167861967595978272
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
176.45
2.82
1.76
0.91
2.29
0.21
-0.02
-0.36
-0.43
-0.72
0.41
-0.24
-0.02
0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
352.154
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
104.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
8
4
1
6
5
7
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
5 1 6 7 8 9 rings
10
4
3
1
0
0
0
0
1
1