6108177
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
8
8
9
10
10
11
11
12
7
3
4
13
9
16
5
6
7
8
9
14
10
11
15
17
12
18
12
19
20
2
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
2
1
1
1
1
4
2
6
5
7
8
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
0.5202
-1.9273
-3.1832
-1.0193
0.3205
-1.8389
1.0682
1.0698
-3.1264
2.5544
2.4094
3.1526
-1.6888
-1.5861
0.545
-3.994
-4.0292
3.1272
2.9689
4.2354
-2.144
1.2568
0.7744
0.2193
0.2535
-0.9996
-1.0474
1.4936
-0.5984
-0.9471
1.4877
0.2512
2.2373
-2.0419
2.443
1.2973
-1.1852
-1.8671
2.4168
0.3207
0.0004
0.0198
-0.0274
0.0069
0.0032
0.0082
-0.0003
0.002
-0.001
-0.0043
-0.0023
-0.0052
0.0352
0.0031
0.0038
-0.3253
-0.0378
-0.0065
-0.0035
-0.0081
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005D341100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
63.7286
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
27.029
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18333732429032715252
10608611 8 18408880737450911189
11471102 20 18410570656857894917
12032990 46 18340212903633598494
12897270 3 18410292523223244189
12932764 1 17530676585240977107
13380535 76 18409164420088154835
14144814 61 18411138026142740265
14251717 144 18411693301126844703
14325111 11 18410574028148817732
15775835 57 18270967945816698916
16945 1 18338798914067554826
17844478 74 18041007232509755345
17990270 104 18338798909936403666
18186145 218 18273223014290536888
193761 8 17546164104445948258
19973954 147 18410577275212717273
20201158 50 18409446955831895907
20645477 70 18340482279898537159
21040471 1 18266741466512241056
21501502 16 18409729543268329313
23402655 69 18341321211612892453
23463225 33 18335135367462867666
23552423 10 18335421265907714039
23559900 14 18199479925854125540
2748010 2 18337674225367857044
5084963 1 18202003260892108424
528886 8 18410851062303242416
53812653 166 18342452668906566656
63268167 104 18413394219792339472
7364860 26 18271244898398848102
8809292 202 18259992577814663339
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
231.12
5
1.74
0.59
1.4
0.24
0
-0.52
-0.02
-0.44
0
-0.03
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
503.6
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
124.1
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 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.4
14 0.15
15 0.15
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.5
20 0.15
3 -0.5
4 0.1
5 0.01
6 -0.15
7 0.54
8 -0.15
9 -0.05
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 1 acceptor
1 2 donor
1 3 donor
5 2 3 4 6 9 rings
6 5 7 8 10 11 12 rings
12
0
0
0
1
1
0
0
1
5