676454
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
16
7
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
7
7
8
8
9
10
4
10
13
10
17
18
5
6
7
11
8
12
9
14
9
15
16
2
1
1
1
1
1
1
2
1
1
1
2
1
2
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
3.7254
1.1313
2.254
-0.2176
-1.183
-0.6002
-2.5315
-1.9485
-2.9143
2.2843
-0.8977
0.1293
1.297
-3.2833
-2.2471
-3.9641
3.0865
1.4115
0.399
0.7084
-1.0616
0.3528
1.3039
-0.9548
0.9474
-1.3112
-0.3601
-0.0239
2.3258
-1.7105
1.6823
1.6879
-2.3281
-0.6374
-1.6065
-1.3188
-0.6398
-0.1168
0.9886
-0.0873
0.2429
-0.3866
0.2734
-0.3558
-0.0262
0.1078
0.4795
-0.6647
-0.3626
0.5304
-0.5929
-0.0035
1.1869
1.4912
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000A526600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
35.6235
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.334
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17989198274393932177
12932764 1 18335135388753334632
13024252 1 16081088186502124101
14144814 61 18410854347895195016
14325111 11 18412265008360261828
14993402 34 18408323293534410581
15310529 11 17530960263419924604
15669948 3 18343014519010853942
15775835 57 18335707108924381928
16945 1 18272646835943033589
20645464 45 17202747276796040738
20871998 184 17988365987152525607
23463225 33 18264766571724841370
23552423 10 18191021420416451469
29004967 10 16153428337400141396
369184 2 17895191082544074361
8030462 33 18335414686144488590
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
199.68
5.46
1.32
0.78
3.62
0.04
-0.05
-0.12
0.42
-0.61
-0.05
0.33
0.1
-0.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
399.297
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
118.6
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
3
12
6
8
11
7
10
4
5
9
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.38
10 0.5
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.55
3 -0.8
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings
10
0
0
0
0
0
0
0
1
3