299
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
17
17
17
17
17
17
17
17
17
17
8
6
6
6
6
6
6
6
6
6
6
1
2
3
4
5
6
7
8
9
10
11
12
12
12
13
13
14
14
14
15
15
16
17
18
19
12
13
14
15
16
17
18
19
20
20
21
13
16
18
17
19
15
16
18
17
19
20
20
21
21
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
12
1
13
16
18
3
1
13
2
12
17
19
3
1
14
3
15
16
18
3
1
15
4
14
17
19
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
-0.1284
-0.1292
-0.126
-0.127
1.6735
1.6709
-1.9722
-1.9734
2.9958
2.9962
-3.4948
-0.1313
-0.1317
-0.1306
-0.131
0.959
0.9584
-1.2393
-1.2401
1.9767
-2.2754
1.6489
-1.6498
1.65
-1.6493
2.7745
-2.7759
2.7906
-2.79
-0.0009
-0.0001
0.0015
0.804
-0.8042
0.8044
-0.8039
1.1317
-1.1322
1.1838
-1.1831
-0.0005
0.0007
-2.6213
-2.6207
2.6212
2.6213
-0.001
-0.0001
-0.0006
-0.0002
-1.4553
1.454
0.0016
-1.0633
-1.0631
1.0633
1.0635
-0.0004
-0.0001
0.0002
0.0006
-0.0005
0.0007
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000012B00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
64.2491
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
10863032 1 18045779245675002241
10948715 1 17912625935246627464
12423570 1 13483909522390903270
13024252 1 15140957310264944408
13140716 1 18266457796511733033
144361 1 18266482986531847148
14817 1 13384809302170239784
16945 1 18410575084763299207
20691752 17 17533195686634028161
22344851 12 13823732522986281144
22344851 341 18269274741017761578
2334 1 17978227493358640659
23419403 2 17839707440704567545
23559900 14 18271818955907648620
2748010 2 18050566248824855445
5845 1 11533311074948418405
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
445
3.26
3.11
2.44
0.26
0
0
0
0
-0.53
0
0.34
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
922.097
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
268
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.29
10 -0.29
11 -0.57
12 0.29
13 0.29
14 0.29
15 0.29
16 0.29
17 0.29
18 0.34
19 0.34
2 -0.29
20 0.58
21 0.46
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
1 11 acceptor
10 12 13 14 15 16 17 18 19 20 21 rings
21
4
0
4
0
0
0
0
1
1