8900
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
6
6
6
6
6
6
6
1
1
1
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
5
6
6
6
7
7
7
2
3
8
9
4
10
11
5
12
13
6
14
15
7
16
17
18
19
20
21
22
23
1
1
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
22
23
0.0121
-1.2561
1.2696
-2.5446
2.5379
-3.8081
3.7891
0.0085
0.0194
-1.2376
-1.2639
1.2722
1.258
-2.5505
-2.5631
2.5674
2.5317
-4.6953
-3.8427
-3.855
3.8059
3.8425
4.6839
-0.5058
0.3507
0.3664
-0.474
-0.4864
0.3723
0.3768
-1.1562
-1.1571
1.0153
0.9951
1.003
1.0323
-1.1044
-1.1499
-1.1374
-1.1359
-0.2679
1.036
0.9877
1.0157
1.018
-0.2533
0.0205
0.0091
0.0269
-0.0216
-0.0003
-0.0071
-0.0275
0.9034
-0.8618
-0.8636
0.8971
0.9199
-0.8446
-0.9187
0.8416
0.8812
-0.8834
-0.0307
-0.8768
0.8968
-0.9163
0.8581
-0.0453
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000022C400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-5.4392
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 18410575084663098401
12932764 1 18338783576739334307
14325111 11 18410573985156888298
20719005 15 18410012143695289547
5460574 1 9295289443376485610
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
144.06
7.04
0.8
0.62
0.13
0.02
0
-0.82
-0.08
-0.01
0
0
0
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
243.88
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
98.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
13
9
18
8
17
6
10
2
14
7
4
15
16
3
12
11
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
0
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe
7
0
0
0
0
0
0
0
1
1