11398
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
4
4
5
5
5
6
6
7
7
8
8
9
9
10
4
19
20
3
4
5
11
6
7
12
13
14
15
16
8
17
9
18
10
21
10
22
23
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
3
4
5
11
3
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
3.5926
1.3485
-0.1417
2.1527
1.8062
-1.0309
-0.5598
-2.3971
-1.926
-2.8446
1.5273
1.8541
1.9995
2.8353
1.1755
1.7472
-0.6915
0.1051
3.9131
4.0759
-3.1125
-2.276
-3.9084
0.5058
-0.5142
-0.2089
0.7478
-1.1361
-1.1767
1.0268
-0.8966
1.3069
0.3451
-1.2552
1.1027
1.5702
-1.5039
-1.9908
-0.4117
-2.1469
1.7939
0.3292
1.3508
-1.6459
2.2702
0.5623
-0.4643
-0.0965
-0.0631
-0.4681
1.2293
-0.4843
0.387
-0.4541
0.4173
-0.0032
-0.8889
-1.4616
0.2348
1.1698
1.4995
2.0495
-0.8345
0.7625
0.4867
-0.7674
-0.7805
0.7771
0.0226
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00002C8600000005
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.6308
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17846204588294497851
12897270 3 18272936050292647188
12932741 1 16200141110328326211
12932764 1 18335417958788398241
13024252 1 18041001769274197695
14325111 11 18341616988255484076
15310529 11 17822005389671052213
15775835 57 18335426737728029004
16945 1 18060128834864641299
20645464 45 16701718506599315690
20871998 184 17845939649026611023
21040471 1 17986389988695011321
23235685 24 18059858329076298493
23552423 10 18192988438234122629
2748010 2 16395216115657467829
29004967 10 16298390136554947951
369184 2 17530963557960443017
5084963 1 17915741964063339499
8030462 33 18410845573208541399
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
200.81
4.54
1.37
0.88
1.77
0
-0.16
-0.59
0.48
-0.27
-0.11
0.3
0.14
-0.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
406.394
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
116.9
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
5
8
4
6
7
3
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.36
2 0.14
20 0.36
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 cation
1 1 donor
1 5 hydrophobe
6 3 6 7 8 9 10 rings
10
1
0
1
0
0
0
0
1
1