581
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
16
8
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
9
10
10
10
7
18
8
19
8
9
6
9
14
7
8
11
12
13
10
15
16
17
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
6
5
7
8
11
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
1.353
1.4056
2.6523
-2.389
-0.7286
0.4124
0.7599
1.6054
-2.037
-3.034
0.1301
1.5515
-0.1118
-0.5577
-4.0212
-3.0838
-2.7408
0.2379
2.1895
2.221
-1.5233
-0.8397
0.0956
-0.1885
0.0545
1.5442
-0.8047
-0.1467
-0.4125
-0.27
1.7149
2.1309
-0.3755
-0.5904
0.4544
-1.2959
1.966
-2.0646
-1.021
-1.0065
0.7593
1.2691
-0.3382
0.5088
0.5652
0.1241
0.1175
-0.9784
1.5188
1.3026
0.8743
-1.3223
-0.543
-1.6429
-1.5528
-1.7212
-1.2405
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000024500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
14.1789
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.432
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 18046068426071384292
10219947 1 18341885290836588234
12932741 1 17313099795835603769
12932764 1 16877932859201838835
14128692 85 18131637780905394052
20653091 64 18409171046984939243
20711985 327 18342173341423910288
20711985 344 17758678841285950594
21040471 1 17836081552188820488
23418878 81 18193289708688733668
23552423 10 18272091604172664719
29004967 10 18338519642530575002
5084963 1 18342444972282850539
528862 383 18263358251921907796
81228 2 17830453878005249720
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
187.06
3.88
1.8
1.15
2.77
0.85
0.03
-0.51
0.28
-1.81
0.47
0.24
0.05
-0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
344.176
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
119.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
6
22
13
25
24
26
16
15
18
5
23
19
14
21
17
12
11
8
10
20
3
9
7
2
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.41
10 0.06
14 0.37
18 0.18
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.23
8 0.66
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
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 donor
3 2 3 8 anion
10
1
0
1
0
0
0
0
1
2