7838
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
5
5
6
6
6
7
7
8
8
3
4
5
6
4
5
9
10
11
12
13
7
14
15
8
16
17
18
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
3
1
4
5
9
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
-2.6847
0.4573
-1.9268
-3.3079
-0.7392
1.6099
2.8254
3.7661
-1.7536
-4.0983
-3.4508
-0.7829
-0.7543
1.5993
1.6072
2.9459
4.6287
3.6947
-0.9774
0.1292
0.0222
0.2984
0.5116
0.563
0.13
-0.6769
-0.0597
0.3583
0.925
1.605
0.0959
0.1451
1.6566
0.5022
-0.9534
-1.0738
-0.2151
0.3149
0.4509
-0.0185
-0.3503
-0.3932
0.3573
-0.1459
1.5146
0.7183
-0.8892
-0.4135
-1.3648
-1.4068
-0.4671
1.3712
0.4506
-1.1525
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001E9E00000003
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
11.4255
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
11062470 55 18410293609707577728
12932764 1 14273731906033726297
14325111 11 18412262860934525648
177051 138 18202283619256625262
21293036 1 14273462478608897628
22485316 2 18410569578921317274
23402539 116 17775278340846984845
3248919 1 16916797300439522709
5460574 1 8862947173220119944
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
152.9
6.68
0.84
0.69
1.64
0.07
-0.01
1.28
0.06
-0.03
0.06
0.04
-0.02
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
283.01
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
97.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
3
24
20
28
27
2
23
16
25
4
19
21
1
30
6
26
9
5
29
17
8
22
18
14
7
13
10
12
15
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.3
10 0.1
11 0.1
16 0.15
17 0.15
18 0.15
2 -0.56
3 -0.05
4 -0.05
5 0.38
6 0.42
7 -0.29
8 -0.3
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
8
1
0
1
0
0
0
0
1
1