40539
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
7
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
3
4
5
6
6
7
7
7
8
8
8
9
9
9
10
10
6
13
12
20
11
12
13
9
11
10
17
18
11
13
19
10
14
15
12
16
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
10
7
9
12
16
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
-1.5004
1.3036
-0.4152
2.9649
-3.5952
-0.5168
3.0051
-2.2518
0.7137
1.7557
-0.9922
2.0901
-2.5614
1.0907
0.4934
1.4009
3.6615
2.8318
-2.8573
1.5245
-1.1817
0.7851
1.9382
1.1423
-0.7558
-0.3471
-1.5574
0.9137
-0.9641
-0.976
0.9492
0.4178
-0.3642
-0.3717
-1.9764
-1.5753
-1.657
-2.5001
1.7176
1.6839
0.0058
-1.6634
1.0445
-0.1603
-0.8299
0.586
0.3741
0.059
1.0071
-0.1123
0.614
-0.6163
-0.3083
1.8498
1.3635
-0.9594
-0.3997
0.721
-0.059
-1.9882
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00009E5B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
15.7107
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.73
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18271814552743068126
15775835 57 18262813877485958908
16945 1 18189346821130977589
18186145 218 17748824090507512371
20653085 51 17022907830683829653
20711985 344 17630634256763961233
228727 97 18269853028183508176
23552423 10 18266177236479574947
23557571 272 17561079168439000338
29004967 10 14476956757577576658
5084963 1 18113624443310914842
59915604 170 18335421330332308241
63268167 104 17967822613204191604
8030462 33 18336562559251645734
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
223.24
4.69
1.58
1.06
0.84
0.23
0.15
-0.89
1.14
-0.41
-0.29
-0.1
0.2
-0.68
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
456.148
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
129.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
18
16
21
24
20
6
25
9
13
27
11
22
2
5
26
19
12
8
23
7
4
14
15
10
28
3
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.19
10 0.33
11 0.69
12 0.66
13 0.78
17 0.36
18 0.36
19 0.37
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.32
7 -0.99
8 -0.49
9 0.3
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
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
3 2 4 12 anion
5 1 6 8 11 13 rings
13
1
1
0
0
0
0
0
1
3