1310
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
8
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
22
12
23
11
12
6
20
21
7
9
11
8
13
14
10
12
15
10
16
17
18
19
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
5
7
9
11
3
1
8
7
10
12
15
3
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
23
-3.1286
3.2313
-2.0199
2.9248
-1.6795
-1.039
0.1943
1.0985
-0.4927
0.5019
-2.088
2.4969
0.712
-0.0386
1.1179
-1.252
0.0443
1.2376
-0.0384
-1.8995
-1.0332
-3.8234
4.1514
0.1836
-1.1724
-1.7588
1.0566
1.0543
0.3664
-0.4273
-0.4885
1.3329
0.4805
-0.5393
-0.0879
0.0858
-1.4331
-1.4953
1.7651
2.1637
1.0981
-0.0915
0.3889
1.7256
-0.3891
-0.9302
0.6189
-0.3543
0.1782
0.0112
-1.5631
-0.4532
-0.8901
0.351
0.5925
1.377
0.1371
-0.0053
-1.7124
-1.2578
0.7855
1.2523
0.1162
1.902
2.1421
-2.3039
-1.9769
1.0081
-0.5931
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000051E0000000A
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
19.7706
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.783
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18270109244409896594
11769659 78 18408600370675924722
12716758 59 18114453462040329808
12897270 3 17749384871228045110
12932764 1 17894909603325150514
13024252 1 15140973828508776137
14128692 85 18115314512841722679
14993402 34 15554448496312673761
15310529 11 18342737425238219716
16945 1 18335693901857566816
20653085 51 17531815640780607060
23552423 10 18409167697269378042
29004967 10 17989489649249219618
3248919 1 18272359863413465370
369184 2 18260546710289506600
5084963 1 18041005016243132252
528886 8 18060699506868593672
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
218.5
4.25
1.31
1.1
1.53
0.11
0.18
0.68
0.01
-0.07
-0.09
-0.37
-0.23
0.3
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.911
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
126.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
10
2
20
9
14
24
13
15
11
5
12
6
4
19
3
26
1
8
17
7
16
18
22
21
23
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
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
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 7 8 9 10 rings
12
2
0
2
0
0
0
0
1
1