271296
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
7
8
8
9
10
11
12
13
13
14
15
15
15
10
22
11
23
7
9
6
7
10
9
11
8
12
15
12
13
14
16
14
17
18
19
20
21
1
1
1
1
2
2
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
1
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
21
22
23
-0.278
-2.6322
2.023
-0.2411
0.0027
-0.5955
1.4733
2.2902
0.2336
-0.7968
-1.9904
1.7008
-2.1873
-2.7828
3.7805
2.2907
-2.814
-3.8667
4.2972
4.1057
4.107
0.6905
-1.994
3.0727
-1.9162
1.8943
-2.9458
0.6623
-0.5988
0.7986
-0.4456
-1.8166
1.8118
-0.7134
-1.6467
1.6947
0.4347
-0.2859
-2.5583
2.5827
0.355
-1.2517
0.2645
0.2632
3.0461
-2.6455
0.0009
-0.0002
-0.0026
-0.001
-0.0002
0
-0.0004
0.0005
-0.0001
0.0001
0.0002
0.0006
0.0004
0.0003
0.0015
0.0013
0.0008
0.0005
0.0026
0.8904
-0.8879
0.003
-0.0002
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000423C000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
42.1314
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.467
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18338516313830498631
11132069 177 18339357470659738152
11206711 2 18409731737901620510
12382932 28 18340204089922552105
12423570 1 7876775579484552913
13140716 1 18410856559708498241
13380535 76 18265891346154924175
14614273 12 18044089060064241333
16945 1 18266459793603024933
193761 8 17689998259525843815
20510252 161 18343301457592036784
20588541 1 18339364033132564849
21501502 16 18338520840821188540
22802520 49 17842010900659657110
2334 1 18338517559439703181
23402539 116 18270950336582901270
23419403 2 16041036409079973486
23463225 33 18118400636276315738
23552423 10 18334296482703054357
23559900 14 18271246011723519910
241688 4 18410855477392524809
2748010 2 18410853299870498709
2897 32 18193558856908720924
43471831 8 18263360296289885410
5255222 1 18267017250230283008
528886 8 18411412873900445715
53812653 166 18270393898057967216
54173680 148 18337111292958892930
66348 1 18410292497316218865
7364860 26 17765712421443189214
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
285.22
4.23
2.93
0.59
1.7
0.07
0
-0.17
0
-0.7
0
0.01
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
631.656
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
151.4
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 -0.53
10 0.08
11 0.08
12 -0.14
13 -0.15
14 -0.15
15 0.14
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.45
3 -0.57
4 -0.57
5 0.09
6 0.09
7 0.47
8 -0.12
9 0.47
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 10 11 13 14 rings
6 5 6 7 8 9 12 rings
15
0
0
0
0
0
0
0
1
33