7681
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
4
5
5
5
6
6
7
7
8
8
9
9
10
2
4
5
3
11
12
6
7
13
14
15
16
17
18
8
19
9
20
10
21
10
22
23
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
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
19
20
21
22
23
-2.1358
-1.2712
0.1551
-1.958
-3.5354
0.8898
0.7451
2.2207
2.076
2.8138
-1.4053
-1.5201
-1.0134
-2.0559
-2.7244
-4.18
-3.8866
-3.6758
0.4391
0.1933
2.7952
2.5393
3.8504
-0.1597
-0.4225
-0.2233
1.2137
-0.4046
-1.2933
1.0317
-1.1074
1.2175
0.1479
-1.4552
0.2208
1.3557
1.9546
1.453
-0.2641
0.2595
-1.441
-2.276
1.8726
-1.94
2.1939
0.2924
-0.3284
0.8215
0.4212
-0.7981
0.0177
-0.0854
0.5553
-0.4592
0.1814
-0.3259
1.17
1.6768
-1.3315
0.0038
-1.5468
-0.8571
0.8159
0.3445
-0.196
0.9666
-0.8544
0.2893
-0.6162
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001E0100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
30.2121
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18409444791242056453
12932764 1 18260829276341073243
14325111 11 18411136961064619321
14390081 3 18113896052784702381
15310529 11 18343015580099605295
15775835 57 18272372030744630805
16945 1 18410862066056927498
17844478 74 18187940477482693689
19973954 147 18335420136416094621
20201158 50 18410013229937069011
20645477 70 18271522010100333959
21040471 1 18196935689536322536
21293036 1 18342185487675800140
23402539 116 17895181246995289015
23402655 69 18342171146843555749
23552423 10 18265337213648035842
29004967 10 18272373048899845106
5084963 1 18335142002818165808
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
200.81
4.7
1.36
0.84
2.41
0.1
-0.02
-0.14
0.7
-0.43
0.09
0.12
0.06
0.43
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
405.156
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
119.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
3
4
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.81
10 -0.15
19 0.15
2 0.41
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.27
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
1 1 cation
6 3 6 7 8 9 10 rings
10
0
0
0
0
0
0
0
1
1