3862
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
7
8
8
9
9
10
10
12
13
13
11
23
12
24
11
14
7
9
10
8
20
21
8
15
16
11
17
12
18
13
19
14
14
22
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
8
6
7
11
17
3
1
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
-1.5052
2.4253
-2.9655
3.8371
0.0132
-3.7277
-1.3455
-2.3802
0.6168
0.7715
-2.3342
1.8723
2.0366
2.6854
-1.556
-1.4315
-2.234
-0.017
0.2522
-3.8154
-3.8804
2.5964
-1.4798
3.3356
-1.0118
-2.0168
-1.6842
-0.0275
0.7419
0.9375
1.0386
0.6791
-0.47
1.6892
-0.7888
-0.8014
1.5103
0.2039
0.4923
2.1026
1.2793
-1.1594
2.6211
1.9228
0.4205
2.271
-1.9599
-2.0212
-1.5758
0.7919
0.0249
-0.6288
0.4957
0.3721
0.9363
-0.131
0.802
-0.177
-0.5207
0.4686
-0.5793
-0.2788
1.8667
1.1961
-1.0365
1.3496
-0.3719
0.6191
1.2379
-1.1076
-1.8259
0.4486
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000F1600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
23.6061
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.729
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11031198 65 17822022994525844188
12932764 1 18410290298282816697
14128692 85 18343301504514955760
14993402 34 18270963444939080989
15279307 12 18411704266109902907
15375462 189 18410579478430531825
15775835 57 18334019380045242701
16945 1 18261105288019202024
18186145 218 18187080689301686564
18619055 16 18264762182035922393
19422 9 18340777047445230533
19786989 88 16298968540038057942
20279233 1 16128371566919996460
20645476 183 18411702084493259615
232386 152 17988634203485681990
23402539 116 18409449181379199540
23402655 69 18187647968366078773
23552423 10 18337669836117203641
23559900 14 17561082489197838552
23598291 2 18265049146007230675
2748010 2 16105312974504172760
465052 167 17842847895882208831
528886 8 18260829297678753344
63268167 104 18261392213261880176
7832392 63 18410292497469777809
9939556 21 18409730655744188105
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
254.67
5.58
1.78
1
0.71
0.24
-0.13
0.65
-0.6
-0.15
0.08
0.12
0.14
-0.84
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
522.782
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
145.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
14
10
5
17
15
11
4
9
7
6
12
13
8
3
16
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.65
10 -0.05
11 0.66
12 0.09
13 -0.14
14 0.54
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.57
5 -0.57
6 -0.99
7 0.37
8 0.33
9 -0.05
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
2012.05.21
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 1 3 11 anion
6 5 9 10 12 13 14 rings
14
1
0
1
0
0
0
0
1
2