91528
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
8
8
6
6
6
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
5
6
6
7
7
8
8
9
9
10
11
11
5
19
7
20
10
21
12
22
6
7
13
8
9
14
15
10
16
11
17
12
12
18
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
5
1
6
7
13
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
2.4181
2.6379
-2.1544
-3.4676
2.1222
0.645
2.865
-0.0778
-0.0142
-1.4596
-1.396
-2.1187
2.5152
2.5498
3.942
0.4213
0.5342
-1.8968
3.3833
3.1317
-3.0952
-3.7483
0.4287
-0.2174
2.0112
-0.4377
-0.2427
-0.2906
0.4714
0.8932
-1.5194
0.8482
-1.5644
-0.3805
-1.2634
1.5144
0.4808
1.8581
-2.4507
-2.5285
0.4114
0.2564
1.7927
-1.3689
1.7306
-1.8618
-0.1764
-0.2488
0.4995
0.3009
-0.6404
0.153
0.2642
-0.0318
0.0796
-0.0686
0.586
-0.7506
-0.4382
0.1895
0.3779
0.0529
1.848
-2.5526
-0.2944
-0.2471
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001658800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
26.9949
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.527
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11206711 2 18409722950757436837
12423570 1 17264971079089850426
12524768 44 18054226802122277905
12716758 59 18342179929613734918
12897270 3 18409454712468947110
12932764 1 18060415811330721091
13380535 21 18125170342258423313
13538477 17 17822849896047573890
15310529 11 14836124381390153139
15775835 57 17241052101570712532
16945 1 18409444817054233635
19786989 88 16773217613402541816
20201158 50 17704080603050060510
20645464 45 17988911297553618034
20645476 183 17531532086797352582
21040471 1 18337666404206063330
22802520 49 17631741439298221376
23552423 10 18043810888017900179
23559900 14 18128819647785928182
2748010 2 18194116318268523303
3248919 1 17676485029692347018
369184 2 18130492106890122995
5084963 1 18273221893156067816
53812653 8 18260553324612950005
8030462 33 18259703397782395050
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
223.48
4.52
1.5
1.09
0.27
0.12
-0.08
0.47
-0.75
-0.98
0.02
1.22
0.03
0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
463.615
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
128
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
7
3
9
6
2
8
5
4
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.68
10 0.08
11 -0.15
12 0.08
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
20 0.4
21 0.45
22 0.45
3 -0.53
4 -0.53
5 0.42
6 -0.14
7 0.28
8 -0.15
9 -0.15
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
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
6 6 8 9 10 11 12 rings
12
1
0
1
0
0
0
0
1
10