6433692
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
35
17
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
4
4
5
5
6
6
7
7
8
8
9
11
11
12
10
12
9
5
6
9
7
13
8
14
10
15
10
16
11
12
17
18
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
2
1
1
11
9
17
12
18
2
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
4.6783
-4.807
-1.6395
0.135
0.5584
1.0658
1.9126
2.42
-1.2768
2.8434
-2.2932
-3.597
-0.1271
0.7549
2.2275
3.1323
-1.962
-4.0198
0.76
1.292
-1.8353
-0.3351
0.9571
-1.3008
1.2836
-0.9742
-0.6762
0.3179
0.3963
0.1146
1.7293
-2.3119
2.2928
-1.7381
1.3922
-0.8521
0.155
0.3545
-0.4156
-0.0867
-0.3973
0.2964
-0.3251
0.3687
-0.1631
0.058
0.1004
0.0549
-0.7334
0.5462
-0.578
0.6697
0.3702
-0.183
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00622B9C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
30.2911
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10354089 29 18334584525059443569
10980938 120 18334011661915139091
11062470 55 17775284971442702144
11471102 20 18335698312762632117
12251169 10 18334294283711421293
12346645 6 18340769252042892422
12500047 106 17989201585803440718
13380535 76 18410856576888724287
13760787 5 17603859040457802886
14144814 61 18410292497543039777
14252887 29 12468636097524633056
14325111 11 18410856555909253239
14897335 6 18412824698565374311
15775835 57 18410576201365157857
16945 1 18262224582477099718
17844478 74 17240480278183287021
19026448 4 17131553963728079878
20645477 70 18340204072885685855
20871998 22 18049719612303759250
23402539 116 17846492634650585061
23402655 69 18271519819592886973
23559900 14 18131353047014064672
293599 30 18410577301399291484
5104073 3 18408319999210086139
528886 8 18408879668161900874
53655031 270 18408884023374926456
53812653 166 18411414046901362184
6430166 295 18410011031008888941
7364860 26 18270963428012601278
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
248.9
8.4
1.53
0.69
3.21
0.27
0.01
-3.86
1.19
0.16
-0.05
-0.03
-0.02
-0.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
493.082
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
152.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.11
10 0.11
11 -0.14
12 -0.01
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.47
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
3
1 1 hydrophobe
1 3 acceptor
6 4 5 6 7 8 10 rings
12
0
0
0
1
1
0
0
1
1