8035
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
6
7
7
7
8
8
8
5
6
4
5
9
10
6
11
12
7
8
13
14
15
16
17
18
2
2
1
1
1
1
1
1
1
1
1
1
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
2.1471
-2.1453
0.5593
-0.5594
1.95
-1.9499
3.1007
-3.1024
0.4795
0.4674
-0.4627
-0.4845
3.0817
4.0464
3.0259
-3.0745
-4.0476
-3.0384
1.31
-1.3102
-0.5176
0.5189
0.0964
-0.0964
-0.8742
0.8732
-1.1253
-1.1864
1.1403
1.1743
-1.5243
-0.3253
-1.4701
1.5164
0.3232
1.4763
-0.0364
-0.0327
-0.0362
-0.0032
-0.0042
0.0032
0.0613
0.0482
-0.9447
0.8275
0.8945
-0.8785
-0.8168
0.0744
0.9742
-0.8347
0.0555
0.9572
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001F6300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
5.5776
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 15339111312828537585
12932764 1 17385714790275558342
14325111 11 18410855485908515072
14390081 3 18341610438536028097
19973954 147 18410013277218827361
23552423 10 18260830431507849750
29004967 10 16487260975657281714
3248919 1 17274831245980037895
5460574 1 9223232944338894853
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
152.9
5.19
1.19
0.59
0
0
0
0
0.1
0
-0.01
0
0
-0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
279.535
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
97.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
14
22
2
15
13
17
8
4
11
3
9
5
10
6
20
12
16
18
7
21
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.57
2 -0.57
3 0.06
4 0.06
5 0.45
6 0.45
7 0.06
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 1 acceptor
1 2 acceptor
8
0
0
0
0
0
0
0
1
6