7993
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
7
7
3
6
7
5
20
21
4
8
9
5
10
11
12
13
14
15
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
1.2663
-3.0701
0.4893
-0.94
-1.715
1.3689
2.6006
0.9678
0.4342
-1.4616
-0.9536
-1.2244
-1.7654
0.4099
1.7563
2.043
3.1654
3.1768
2.5299
-3.0345
-3.56
0.0766
0.3097
-0.83
-0.3274
-0.1544
1.3959
-0.4704
-0.9788
-1.8159
-1.0696
0.5985
0.5713
-1.1084
1.9224
1.3426
2.0394
0.1855
-0.5982
-1.4427
1.2136
0.4643
0.2895
0.2696
-0.5471
-0.7622
0.5454
-0.3369
0.5418
-1.5241
-0.0678
-1.3822
-1.3493
1.2018
1.0809
-0.345
-1.3609
0.2414
1.2136
-0.3819
1.0421
-0.2
1.1499
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001F3900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
4.4077
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 10807930474835099267
12932741 1 16515948350511759007
14390081 3 16415481528180961691
20096714 4 18200315549156012308
21040471 1 17561086937860934175
24536 1 18199457943071573206
29004967 10 18040426673163858410
5460574 1 18411981351598148131
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
134.09
3.82
1.06
0.85
1.47
0.31
0.05
0.16
-1
-0.49
0.13
0.03
-0.07
-0.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
232.251
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
89.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
15
10
14
2
11
3
12
6
4
8
7
9
5
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.81
2 -0.99
20 0.36
21 0.36
3 0.27
5 0.27
6 0.27
7 0.27
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
2012.02.08
3
1 1 cation
1 2 cation
1 2 donor
7
0
0
0
0
0
0
0
1
1