4643300
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
15
8
8
8
8
8
8
6
6
6
1
1
1
1
1
5
-1
6
-1
1
1
1
1
2
3
3
4
8
8
8
9
10
10
2
5
6
7
8
10
15
9
9
11
12
10
13
14
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
-2.2688
-0.6901
4.0978
1.8347
-3.0614
-2.4153
-2.4143
0.3337
1.6985
2.8852
0.2471
0.2473
2.8521
2.8478
4.1499
-0.0496
0.4486
-0.0845
1.3565
1.2541
-0.853
-0.8746
-0.5236
0.1339
-0.8078
-1.1369
-1.1517
-1.417
-1.4547
0.3889
0
-0.0037
0.0033
-0.0012
-0.0114
1.289
-1.2754
0.005
-0.0002
-0.0055
0.9064
-0.8862
-0.9126
0.8753
0.8512
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0046D9E400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
12.2676
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.573
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18130504158884755976
12932741 1 17604142730883270669
12932764 1 18131355253635445512
14325111 11 18410855468987128228
3248919 1 18040992977154408852
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
174.43
6.13
1.1
0.84
2.65
0.21
0.01
-0.09
0
-0.23
-0.01
-0.67
-0.25
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
316.286
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
111.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
12
13
10
20
18
5
16
3
11
8
19
15
4
17
2
14
6
7
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 1.37
10 0.34
15 0.4
2 -0.55
3 -0.68
4 -0.57
5 -1.03
6 -1.03
7 -1.03
8 0.34
9 0.45
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
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
10
0
0
0
0
0
0
0
1
4