22880
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
7
9
9
9
8
18
10
19
8
10
6
9
14
7
8
11
10
12
13
15
16
17
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
6
5
8
7
11
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
-0.9381
2.9441
-0.9088
2.0834
-1.6583
-0.5405
0.7798
-0.8193
-2.9168
1.9745
-0.4984
0.9448
0.7426
-1.5149
-3.7089
-2.8908
-3.2216
-1.1074
3.735
1.8365
-0.3698
1.1379
0.4808
-1.3448
-0.4911
-1.0855
0.8841
-0.8156
-0.2327
-0.4163
-2.0842
-1.1773
-2.2822
-1.5466
-0.6482
0.1064
2.7237
0.172
-0.6965
0.7669
1.4614
-1.1601
0.0838
-0.3185
0.1874
0.2672
-0.4174
-0.1743
-1.413
-0.2328
1.2809
-0.2918
-0.2223
-1.4996
0.0872
-0.3136
0.5585
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000596000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
12.0229
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.713
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17988635345804817971
12897270 3 18335986445017948374
14128692 85 18125165085070916047
18185500 45 18263088854166386830
20653085 51 16153702094494785911
21040471 1 18052546465008559336
23552423 10 18262806150829432206
24536 1 17631450051605322878
5084963 1 18338521841770101606
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
177.34
3.65
1.48
0.99
0.76
0.42
0.1
-1
-0.2
-0.7
0
0.15
0.31
-0.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
338.188
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
108.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
16
14
3
9
10
13
7
6
20
15
18
2
17
12
4
8
11
19
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
10 0.66
14 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.9
6 0.33
7 0.06
8 0.66
9 0.27
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
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 10 anion
10
1
1
0
0
0
0
0
1
1