7002
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
8
9
9
9
10
10
11
2
3
4
5
7
6
9
10
12
8
13
8
14
11
15
16
17
18
19
11
20
21
1
1
2
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
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
0.0073
0.348
-1.347
1.031
-0.6757
-2.3511
1.7023
-2.0161
-1.7765
2.3713
2.7063
0.8177
-0.4371
-3.4013
1.9875
-2.798
-2.8676
-1.4084
-1.4082
3.1538
3.75
-0.4601
0.9135
-0.8318
-1.4216
1.8749
0.1368
1.2853
1.4876
-2.2668
-1.0344
0.3165
-2.4874
2.9365
-0.1431
2.3353
2.2415
-2.368
-2.7786
-2.7789
-1.7877
0.6172
0.0002
0.0002
0.0001
0.0001
0.0001
-0.0001
0
-0.0002
-0.0001
-0.0001
-0.0002
0.0001
0
-0.0003
-0.0001
-0.0003
0.0001
-0.8956
0.895
-0.0002
-0.0004
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B5A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
33.6063
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.175
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11206711 2 18337392771865989756
12423570 1 8332487595273688883
12524768 44 18340772541755648103
12897270 3 18411136982523618622
13380535 76 18340481162568567551
16945 1 18410573959471428580
193761 8 18194401319286932741
19973954 147 18410576205834191996
20871998 184 18201441414793066927
21040471 1 18338517409152797056
21501502 16 18411138060412684270
2334 1 18122625217141548226
23552423 10 18260831548304711900
23559900 14 18271250401275152606
241688 4 18266176317240119977
2748010 2 18195243540634818556
369184 2 18410290281092066624
5084963 1 17986383387119313345
528886 8 18411414024962191546
66348 1 18411417353530216822
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
226.37
3.53
2.2
0.62
0.88
0.32
0
0.2
0
-0.81
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
495.68
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
115.2
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
16
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14
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
2
6 1 2 3 5 6 8 rings
6 1 2 4 7 10 11 rings
11
0
0
0
0
0
0
0
1
1