7758
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
5
6
6
6
7
8
8
8
3
7
7
4
5
9
6
10
11
12
13
14
15
16
17
8
18
19
20
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
1
4
5
9
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
-0.1663
-1.8527
0.7632
2.166
0.3463
2.5914
-1.467
-2.3809
0.7599
2.1935
2.8923
0.208
-0.5979
1.1031
1.9377
2.5712
3.6119
-2.2112
-2.2107
-3.42
-0.4878
0.3994
0.5292
0.1071
1.8357
-1.2184
-0.2514
-0.9138
0.6468
-0.0038
0.8821
1.702
2.2218
2.6111
-2.0368
-1.1647
-1.4667
-1.9934
-0.501
-0.7231
-0.1915
1.1146
0.1714
-0.2708
-0.4905
0.347
0.1528
-0.8331
1.2626
-1.3618
0
-1.5693
-0.095
-0.3327
0.0296
1.4402
0.0385
-0.8285
-1.8307
-0.5495
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001E4E00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
9.4545
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 15123505968983040727
12932741 1 16878503565460008147
18185500 45 18341896354350433390
20653091 64 18268153234846580032
20711985 344 17388803202885574308
21040471 1 17129893563383155201
23552423 10 18195526128192759695
23552449 11 18130496548033928480
24536 1 18191871347225978993
29004967 10 18040442113455320920
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
152.9
3.6
1.44
0.87
0.24
0.5
0.07
-1.64
-0.09
0.42
-0.19
-0.39
0.02
-0.43
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
277.95
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
98.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
13
8
2
7
10
9
5
4
12
6
3
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
5
1 -0.43
2 -0.57
3 0.28
7 0.66
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 2 acceptor
1 6 hydrophobe
8
1
0
1
0
0
0
0
1
1