7501
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
7
7
8
8
2
3
7
4
9
5
10
6
11
6
12
13
8
14
15
16
2
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
0.5487
-0.3364
0.0619
-1.7083
-1.3101
-2.1952
1.9794
2.9601
0.0255
0.7226
-2.3977
-1.6899
-3.2635
2.2727
3.9982
2.7608
-0.2144
-1.2879
1.0927
-1.0543
1.3263
0.2528
-0.458
0.3428
-2.3133
1.951
-1.89
2.3438
0.4346
-1.3927
0.0502
1.2784
0.1043
0.0052
0.1091
-0.0889
0.0151
-0.0839
0.2022
-0.263
-0.0015
0.199
-0.1662
0.0222
-0.1562
0.6752
-0.1434
-0.7731
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001D4D00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
21.2564
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18340475781100906080
12897270 3 18411982472774412612
14325111 11 18410293571337682656
14390081 3 18413103970371620168
16714656 1 18411983563363789791
16945 1 18411976970610076465
18185500 45 18334853943677656834
20645464 45 17774705542026768650
21040471 1 18195804076832502193
23235685 24 18340201899753156841
23402655 69 18124013652343667565
23552423 10 18261675857376676578
2748010 2 18051122893871820231
29004967 10 16128656349216716762
369184 2 15574712504054599536
5084963 1 18270115699935594410
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
164.64
3.44
1.39
0.63
2
0.04
0
0.18
-0.26
-0.5
0.01
0.03
0
-0.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
337.893
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
90.9
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
16
1 0.03
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.3
9 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
1 8 hydrophobe
6 1 2 3 4 5 6 rings
8
0
0
0
0
0
0
0
1
1