92283
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
9
9
10
10
12
7
11
8
17
9
19
10
20
11
12
8
10
13
9
14
11
15
12
16
18
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
7
1
8
10
13
1
1
8
2
7
9
14
1
1
9
3
8
11
15
1
1
10
4
12
7
16
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
-0.5217
-0.433
-2.8691
2.2358
-2.8003
3.7781
0.3722
-0.4409
-1.8204
1.6467
-1.8189
2.6714
0.5924
-0.0847
-1.9107
1.4491
-0.7426
2.373
-2.7231
2.9818
-1.2703
1.4769
1.3615
-1.5657
-1.4947
0.4695
-0.2175
1.0555
0.5717
-0.2898
-0.8347
0.7375
-0.3997
1.8881
0.4998
-0.1799
0.7416
1.7898
1.5005
-1.6398
0.0052
1.1247
-0.1409
0.2284
0.2101
-0.466
-0.408
-0.235
-0.6324
0.4138
-0.0905
-0.0094
-1.4683
-0.8475
-1.7223
1.4847
1.6801
0.137
0.8102
0.8481
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001687B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
15.5406
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.695
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18339912835310589634
12423570 1 11077472314642800385
12897270 3 18410571803719625452
12932764 1 17703218607108046526
13024252 1 13767924624327791029
13380535 21 18336835199311959798
14128692 85 18191871334219679909
14325111 11 18408039602533799588
15775835 57 18259989240973012892
16945 1 18265325290823960431
20871998 184 18342741861913426887
21501502 16 18336822009340962102
23552423 10 18188204304154234138
2748010 2 18410853239667240111
3248919 1 18336529548017087502
3312278 4 18411983563500978904
369184 2 16009023977834804172
5084963 1 17983283833849733656
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
4.69
1.57
0.75
2.25
0.17
-0.06
-0.11
0.41
-0.58
-0.18
-0.01
-0.16
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
434.12
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
122.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
4
2
5
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.43
10 0.34
11 0.66
12 0.45
17 0.4
18 0.06
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 11 rings
12
4
4
0
0
0
0
0
1
23