12506
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
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
10
10
10
4
7
8
9
9
5
8
11
6
12
13
7
14
15
16
17
18
19
10
20
21
22
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
1
5
8
11
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
-1.3608
1.3049
2.9426
-1.0315
-2.1717
-3.3498
-2.7516
0.3182
2.5858
3.5138
-0.988
-2.2732
-2.0416
-4.2136
-3.6652
-2.8149
-3.2334
0.3027
0.564
3.494
3.2221
4.5335
1.0294
0.2737
-1.0641
-0.1962
-1.1576
-0.2178
0.9929
-0.6989
-0.0369
1.0755
0.0437
-1.9361
-1.6437
-0.6254
0.045
0.9033
1.9269
-0.8483
-1.6454
1.2168
1.9947
0.817
-0.1986
0.3088
-0.6215
0.4767
0.1892
0.1323
-0.5524
0.0024
-0.0603
0.3235
1.5465
0.9502
-0.7854
-0.3992
1.1491
-1.642
-0.2504
-1.084
0.4976
1.4069
-0.1905
0.0241
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000030DA00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
14.0962
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18410852153114509924
11062470 55 18410855481629404577
12897270 3 18410855438743074063
12932764 1 18186803547704221978
14325111 11 18410573980946213122
14390081 3 18334010579609728289
18186145 218 18341900658050069296
20201158 50 18343021094742719626
20279233 1 18412545418316990858
20645477 70 18060139791142052342
20653085 51 18335991865382713945
20871998 184 18268999850537717151
3248919 1 17489591134314651018
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
188.19
6.32
1.21
0.7
2.49
0.04
-0.01
0.83
-0.2
-0.07
-0.09
0.02
-0.01
0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
367.001
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
114.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
14
2
9
15
13
27
22
20
8
7
16
23
12
19
26
18
25
11
5
17
21
4
24
6
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.56
10 0.06
2 -0.43
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.66
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
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings
10
1
0
1
0
0
0
0
1
1