17106
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
8
8
8
6
6
6
6
6
6
1
1
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
9
10
11
11
11
9
10
6
20
7
21
8
22
10
23
7
8
12
9
13
10
14
11
15
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
2
8
7
12
2
1
7
3
6
9
13
1
1
8
4
6
10
14
1
1
9
1
11
7
15
2
1
10
1
5
8
16
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
0.8866
-1.3088
1.1461
-2.654
-0.8292
-0.7039
0.8182
-1.2651
1.4646
-0.5207
2.9664
-0.97
1.2206
-1.1663
1.3047
-0.8594
3.396
3.1881
3.4719
-0.9258
0.6937
-3.0825
-1.0279
-1.2096
2.1747
1.6951
-0.2756
-2.1003
0.8959
1.0116
-0.074
-0.3805
-1.412
-0.3255
0.5681
1.6204
0.365
-0.8582
-2.0554
-1.3316
0.0455
0.3112
2.7715
2.5556
0.5973
-1.4616
-0.6085
0.365
-0.8078
-0.2591
0.7582
0.5373
0.4044
-0.5023
0.4115
-0.453
0.1542
1.5484
1.2224
-1.5027
1.386
-1.2709
0.2135
-0.8522
0.8865
1.0305
-0.7873
-0.276
1.4597
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000042D200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
25.7082
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.81
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 12288230969786168056
13024252 1 14273738413141132426
137420 1 12415146445681027833
16945 1 18129925815510134934
18185500 45 18052531359587402388
207724 885 18187362112807205322
21040471 1 18126286333354019120
23235685 24 18412256225072890284
23552423 10 18044651151335341966
241688 4 17980204080194791834
2748010 2 18053376892603285502
5084963 1 18272367542540723073
54338 74 18261380123065923040
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
197.03
2.89
2.01
0.82
0.93
0.2
-0.01
-0.16
-0.03
-0.54
0.12
0.02
-0.02
-0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
392.199
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
114.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
4
3
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.56
10 0.56
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
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
6 1 6 7 8 9 10 rings
11
5
4
1
0
0
0
0
1
1