16414226
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
35
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
4
4
5
5
5
6
6
7
7
8
9
9
10
10
11
11
12
6
7
8
8
11
5
6
13
14
7
15
16
17
18
19
20
9
10
21
12
22
12
23
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
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
4.6392
-1.3504
0.6679
-3.5818
-3.5703
-2.1814
-2.1606
0.0278
0.6718
2.0624
2.0191
2.7564
-3.7267
-4.3681
-3.7193
-4.3449
-1.8673
-2.1512
-1.8639
-2.1257
0.1635
2.5909
2.4999
0.03
0.009
1.2106
0.6981
-0.7183
1.2093
-1.2054
0.021
-1.2047
-1.2097
1.166
-0.006
0.6764
1.3191
-0.6985
-1.3524
1.9684
1.6391
-1.958
-1.64
-2.1599
-2.1582
2.1387
-0.0021
0.0013
0.0549
-0.2755
0.2723
0.0549
-0.0547
0.0021
-0.0527
-0.0532
0.0526
0.0002
-1.3625
0.1625
1.3588
-0.1679
-0.6693
1.0625
0.6837
-1.0602
-0.1066
-0.0986
0.0952
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00FA761200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
35.917
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
10608611 8 18410006641721234373
11062470 55 17748827406084887422
11132069 177 18412258450219364562
11401426 45 18413102871023301744
11471102 20 18411695461284183580
12032990 46 18413113848907144758
12932764 1 17275092929821314571
13380535 76 18410293609702692707
14144814 61 18411700954710898459
14325111 11 18410574006642235301
15775835 57 18333452019170944683
16945 1 18412825789270685671
18522853 276 18342176665327885345
200 152 18060128856571547615
20201158 50 18411138021868982307
20279233 1 18409733949962946703
20645477 70 18200591376240673399
21267235 1 18410865381798339479
23402539 116 18409720777055481631
23402655 69 18269826541695304477
23463225 33 18335700525024204302
23559900 14 18339923702432858398
2748010 2 18123469646408884493
3312278 4 18412547595717567649
5104073 3 18410293592517056064
528886 8 18411694383426818274
53812653 166 18342171172470668328
8809292 202 18188495790636467043
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
242.93
7.45
1.4
0.63
2.09
0.02
0
-0.18
0
-0.24
0
0.02
0.01
0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
495.352
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
144.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.11
10 -0.15
11 0.16
12 0.11
2 -0.84
21 0.15
22 0.15
23 0.15
3 -0.62
6 0.37
7 0.37
8 0.41
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
2012.05.21
4
1 1 hydrophobe
3 2 3 8 cation
5 2 4 5 6 7 rings
6 3 8 9 10 11 12 rings
12
0
0
0
0
0
0
0
1
1