4256981
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
-1
3
1
1
2
3
4
4
4
5
5
5
6
6
6
7
7
8
9
9
10
11
12
3
3
7
8
15
16
9
17
18
10
19
20
8
11
12
10
11
12
13
14
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
2
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
2.4811
3.0439
2.1778
1.3674
-2.4767
-3.2753
0.8022
0.4106
-1.5168
-1.9081
-0.1616
-0.9445
0.1163
-1.2502
2.3589
1.0511
-3.4652
-2.1709
-3.5365
-3.9984
-1.7692
0.3527
-0.5531
2.1908
-1.903
0.8293
-0.1883
1.1505
-0.8663
0.4726
-1.1968
1.481
-2.2487
2.5253
2.0064
3.1522
-1.6987
-2.8674
1.8067
0.1249
-0.0002
-0.0003
0
0.0002
0
-0.0004
0.0003
0.0001
0.0001
0
0.0003
0
0.0004
-0.0002
-0.0006
-0.0004
0.0007
0.0007
0
0.0003
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0040F4D500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
71.2924
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
50.831
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12524768 44 18270685242563828702
14128692 85 18339648939730051388
14325111 11 18338517439296702401
16945 1 18410575050414285733
17990270 104 18410574028301714146
193761 8 18266740379690336357
19973954 147 18338799025931954809
20871998 184 18201721773273491943
21040471 1 18194683661641133473
21501502 16 18337392767755774725
2334 1 18194401314954886273
23402655 69 17978772529943370861
23552423 10 18262519324280766013
2748010 2 18338515373449049189
369184 2 18337952294414493834
5084963 1 18201159978476167667
528886 8 18411412899707127281
53812653 166 18342451569331758808
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
215.29
4.05
2.04
0.57
0.17
0.07
0
-0.59
0
0.07
0
-0.03
0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
455.866
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
120.9
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.52
10 0.1
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.52
20 0.4
3 0.91
4 -0.9
5 -0.9
6 -0.9
7 0.13
8 0.1
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 10 11 12 rings
12
0
0
0
0
0
0
0
1
1