54687098
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
8
6
6
6
6
6
6
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
9
9
9
4
8
7
19
8
5
10
11
12
13
14
7
8
15
9
16
17
18
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
6
8
15
7
2
9
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
1.4296
-3.1461
0.2687
2.6572
3.7912
-0.8385
-2.0786
0.3171
-2.4005
2.8321
2.5941
3.6212
3.8553
4.7469
-0.6434
-2.5608
-1.622
-3.3162
-3.9529
0.453
1.143
-1.5124
-0.2772
0.695
0.6265
0.2705
-0.2992
-1.0993
-0.8212
-0.9904
1.2597
1.426
0.1694
1.6403
-1.7933
-1.4929
-1.0869
0.6639
0.0296
0.0175
0.3746
-0.066
-0.3122
0.3194
-0.0501
0.2517
-0.5646
0.8689
-0.8955
-1.2349
0.5005
-0.3907
0.657
0.2664
-1.2252
-1.1667
-0.2364
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342757A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
13.5884
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
11062470 55 18202566176797176964
12897270 3 17989487411513209956
12932741 1 16844993689419121075
12932764 1 17632853152917490266
14325111 11 18409449189346615706
14390081 3 18409165497913800136
15775835 57 18407761417359749252
20211469 26 8286201617435238073
20653085 51 18336838549412837488
21293036 1 18409729603355621524
23235685 24 18259983764583625361
23552423 10 18265329512793117371
3248919 1 16988848250278932338
528716 315 18202005459857335287
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
167.61
5.61
1.2
0.67
3.05
0.22
0.02
-1.33
0.97
-0.56
-0.02
-0.02
0.05
-0.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
313.898
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
105.1
Conformer
RMSD
7
2011.09.13
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
9
7
6
10
13
12
2
3
4
5
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.43
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.28
6 -0.14
7 -0.06
8 0.71
9 0.14
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
2
1 2 donor
1 3 acceptor
9
0
0
0
1
1
0
0
1
5