2730
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
17
17
17
16
15
8
8
8
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
5
6
7
8
9
9
10
10
10
11
11
11
12
13
13
13
14
14
14
15
16
16
17
15
17
18
5
6
7
8
10
11
12
12
18
13
19
20
14
21
22
15
23
24
25
26
27
28
16
17
29
18
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
-0.9172
-5.1033
-2.9654
1.7179
1.7464
1.4886
3.1269
0.6438
-1.1592
2.267
3.5411
-0.7115
1.8256
4.845
-1.5375
-2.9074
-3.4042
-2.4965
2.1265
3.3242
3.6762
2.7728
2.4071
1.9456
0.7639
5.1941
4.724
5.6173
-3.5866
3.2461
-0.05
-2.3366
-0.8184
-0.2496
-1.4188
0.4046
0.8507
-0.5569
-2.6034
1.6786
0.6685
-3.5139
2.0484
1.7055
1.4704
0.2228
-0.7481
-3.1151
-2.3441
1.6467
2.4205
-4.44
-3.0158
-3.7632
3.029
2.0694
1.3039
2.2602
0.8337
0.1265
-0.7952
-2.3899
-0.5245
0.5794
0.0353
-0.0748
-0.3753
0.5475
-0.4279
-0.0176
1.6736
0.2462
0.388
0.4292
0.0687
-0.3228
-0.4085
0.6603
-1.5131
-0.1896
1.6786
2.6413
1.5737
-0.0892
1.3344
0.0262
0.7427
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000AAA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
22.1474
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
5.074
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10090160 65 18261950855405379588
11578080 2 17823404999138125972
12788726 201 17917714552891664945
13032168 30 18198911502835184027
13140716 1 18052824933898962545
14022347 108 18198931161575782855
14787075 74 17979069706565244828
15375462 189 18411136952775475691
15852999 172 17385730222451879402
20510252 161 17988371351878011993
21421861 104 18335701585517305531
21524375 3 18271809060097510252
23402539 116 18269551809632541164
23557571 272 18059588978608155124
23559900 14 17771915930249597622
23598291 2 17755037301524365878
34934 24 18343301496246605797
4340502 62 17531252768605848923
474 4 18187936122338733580
5104073 3 18336273319406880193
58051976 100 18046630001714132173
58051976 378 18343586265131273996
59755656 215 18201167589727980876
6992083 37 17472136172380228178
7097593 13 17976536109647364746
7364860 26 18338517422454573250
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
361.15
7.99
3.63
1.33
0.98
0.96
-0.52
-1.96
0.11
-1.92
1.78
-0.98
0.98
-1.3
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
673.593
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
230.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
15
10
23
20
12
6
30
3
8
25
9
16
28
5
13
14
19
29
24
27
18
4
21
26
17
11
2
7
22
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.18
10 0.28
11 0.28
12 0.39
15 0.18
16 -0.15
17 0.18
18 0.49
2 -0.18
29 0.15
3 -0.18
4 -0.68
5 1.49
6 -0.55
7 -0.55
8 -0.35
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
1
6 9 12 15 16 17 18 rings
18
0
0
0
0
0
0
0
1
1