4696
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
7
8
8
8
9
10
10
6
8
7
11
6
17
11
6
7
10
12
9
9
13
14
15
11
16
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
6
1
3
5
12
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-2.2444
1.5408
-1.8181
3.3761
0.009
-1.3823
0.2038
-2.2199
-0.8198
1.1891
2.166
-1.4113
-2.7417
-2.7789
-0.6584
1.417
-2.4677
-0.0459
1.1113
-1.5752
-0.2475
-0.5655
-1.0842
0.8103
1.167
1.6631
-1.15
-0.0835
-1.9107
1.0066
1.9161
2.7085
-2.1751
-2.2775
-0.7798
0.249
0.9822
-0.049
-0.1549
-0.2818
0.128
-0.0035
0.2335
-0.2948
-0.0289
-1.0004
0.946
-0.573
0.4716
-0.526
0.8087
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000125800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
15.683
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.594
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 11043972561939861463
12897270 3 18342171163617074044
13024252 1 13045947888859884309
13380535 76 18268144266849559255
16945 1 18411416172440662108
21040471 1 18195529194672905796
23235685 24 18339355258509227805
23402655 69 17982150250985689421
23552423 10 18261392295008495140
241688 4 15893635377817955059
2748010 2 18268423718928393468
29004967 10 18341054119895937378
369184 2 16443347559190983316
5084963 1 17749668588203967278
528886 8 18342450405205476905
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
202.9
3.57
1.62
0.72
1.78
0.06
0.04
-0.01
-0.13
-0.68
0.21
-0.24
-0.14
0.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
442.544
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
110.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.56
10 -0.14
11 0.71
15 0.15
16 0.15
17 0.4
2 -0.23
3 -0.68
4 -0.57
5 -0.14
6 0.7
7 0.08
8 0.42
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 5 7 10 11 rings
6 1 5 6 7 8 9 rings
11
1
0
1
0
0
0
0
1
1