3083585
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
6
7
8
9
9
10
10
11
12
12
13
6
19
7
20
8
21
5
6
8
7
9
10
11
12
13
14
11
15
16
13
17
18
1
1
1
1
1
1
1
2
1
2
1
1
1
2
2
1
2
1
1
1
1
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
0.66
-2.7828
2.6918
0.3877
-0.5015
-0.1338
-1.8861
1.7723
0.02
-1.5121
-2.3866
2.2728
1.3983
-0.6135
-1.9114
-3.459
3.3433
1.7892
1.5974
-2.3988
3.5893
-2.7394
1.5719
-1.0982
-0.3239
0.777
-1.628
0.5416
-0.0884
2.081
-1.8433
-0.7606
1.2139
2.2965
2.9632
-2.8542
-0.937
1.4023
3.31
-2.4951
2.355
-0.724
0
-0.0004
-0.0004
0
0.0001
0.0001
0.0001
0.0001
0.0001
0.0001
0.0001
0.0001
0
-0.0161
0
0.0001
-0.0009
-0.0037
0.0002
0.423
-0.0003
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002F0D4100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
42.9271
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.409
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18194682566387458789
11206711 2 18193841671978603325
12423570 1 17605002407263506533
12524768 44 17905610256349866422
13140716 1 18410573972303557456
13380535 76 17979347882922740758
16945 1 18338797788933809829
193761 8 18266740370852390983
19973954 147 18266179607079618789
20588541 1 18193279593871751237
21040471 1 18266741461890453504
21501502 16 18338799042927214165
2334 1 18338517555091942884
23463225 33 18335417916112980010
23552423 10 18118684567552079628
23559900 14 18126583421550552204
241688 4 17257935892572690673
2748010 2 18410575119054524396
2897 32 18193275410531484892
5084963 1 18059015106620919507
528886 8 18339356366468196625
66348 1 18410573972277105272
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
249.93
3.41
2.72
0.59
0.16
0.45
0
-0.49
0
-0.13
0
0
-0.02
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
556.23
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
133.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.45
3 -0.53
6 0.08
7 0.08
8 0.08
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 1 donor
1 2 donor
1 3 donor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings
13
0
0
0
0
0
0
0
1
38