444305
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
8
8
8
8
6
6
6
6
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
7
13
8
14
9
15
10
16
9
10
8
9
11
10
12
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
7
1
9
8
11
2
1
8
2
10
7
12
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
-0.2804
0.3053
-2.2706
2.2768
-2.7477
2.7386
-0.5285
0.5115
-1.952
1.947
-0.4284
0.3877
-0.3061
0.8823
-3.197
3.208
1.0564
0.7896
-1.3369
-1.214
0.7507
0.7024
-0.1336
-0.2652
-0.1713
-0.1781
-0.9574
-1.2077
1.7993
0.6223
-1.34
-1.1587
1.3167
-1.4574
-0.5592
0.7772
0.1886
-0.3469
0.5882
-0.5256
0.0547
-0.0362
1.3036
-1.0705
0.6896
-2.2222
-0.8817
1.0806
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006C79100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
4.7983
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.885
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17060331959223904507
12897270 3 17346889939645755060
12932764 1 18409172112126369729
15310529 11 18261115188076873515
20645464 45 15213306373547284948
29004967 10 17240489112809591224
369184 2 18408605846595255123
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
170.58
3.74
1.09
1.05
0.01
0.13
-0.07
0.27
0.01
0.13
0.08
-0.14
-0.18
-0.46
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
331.979
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
102
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
6
9
2
7
5
8
3
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
10 0.66
13 0.4
14 0.4
15 0.5
16 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66
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
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion
10
2
2
0
0
0
0
0
1
1