6912
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
6
7
7
8
8
9
9
10
10
6
18
7
19
8
20
9
21
10
22
7
8
11
9
12
10
13
14
15
16
17
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
9
6
12
2
1
8
3
6
10
13
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
22
0.035
1.3263
-1.3496
2.6872
-2.687
-0.0061
1.2876
-1.2973
2.5838
-2.58
-0.0075
1.2727
-1.2748
3.4524
2.6348
-3.4547
-2.6105
0.009
0.6052
-2.1422
2.6261
-3.5194
-1.6445
1.629
1.6428
-0.6169
-0.6434
-0.3549
0.3744
0.3759
-0.3719
-0.3905
-0.4969
0.5833
0.5571
0.2281
-1.3299
0.1996
-1.3465
-1.5094
2.1799
2.1066
0.2421
-1.126
-0.7707
0.1346
0.0895
1.1484
1.1539
-0.1477
-0.5579
-0.5633
-0.2489
-0.2378
0.9396
-1.6346
-1.6448
-0.5403
-0.7739
-0.5317
-0.7698
-1.7336
-0.2134
-0.2304
1.6001
1.2944
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B0000000009
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
21.6384
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.778
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18413389843257522947
12932764 1 18260268593993117351
14390081 3 13973967605725288243
15310529 11 17603866723647886916
16945 1 18341895194640821814
20653085 51 13182477593423644971
20653091 64 18040720272828191608
21040471 1 18271804584292798934
23552423 10 18043812215093761788
2748010 2 18055075350231628958
29004967 10 18341616975381105686
5084963 1 18411138038911539028
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
176.45
4.01
1.38
0.92
0
0.33
-0.16
-0.69
-0.99
0.01
0.04
0
-0.2
0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
327.475
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
110.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
9
8
11
16
2
14
5
15
13
6
1
17
10
7
12
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
10
2
2
0
0
0
0
0
1
1