5354284
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
8
9
9
10
10
11
11
13
13
13
7
14
8
21
12
22
14
6
7
8
10
13
9
11
12
15
14
16
12
17
18
19
20
1
1
1
1
1
1
2
1
1
2
2
1
2
1
1
1
1
1
2
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
-1.1532
1.2975
3.6171
-3.4389
-0.0143
-1.3255
0.0297
1.2061
1.2327
-2.4339
2.4202
2.4334
-1.467
-2.4039
1.2247
-3.4218
3.3661
-1.0118
-1.0125
-2.5176
2.2316
3.4375
-1.6286
2.5822
-1.5394
-1.6883
0.5325
1.1953
-0.8624
1.2213
-1.5706
0.4413
0.5252
-0.8685
2.691
-1.0311
-2.6571
0.8924
1.0626
3.1278
3.1276
3.0045
2.852
-2.4954
-0.0004
0.0011
0.0005
0.0017
-0.0004
-0.0004
-0.0007
0
-0.0004
-0.0004
0.0002
-0.0001
-0.0003
-0.0003
-0.0005
-0.0003
0.0007
-0.8951
0.8951
-0.0006
0.0013
0.0004
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051B32C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
45.4693
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.398
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18122625225742025829
11206711 2 18408606933116499327
11471102 20 18337949090827931007
12032990 46 18410860957744836142
12382932 28 18124309415873997272
12423570 1 8168105500157693129
13140716 1 18411423912335778745
13380535 76 17980475668431041757
161256 15 18339360884821355596
16945 1 18410575037450093671
17990270 104 18410009965925305010
193761 8 18410856563940525317
19973954 147 18410855464433828013
20588541 1 17910111313599119404
20645477 70 18266452295170998767
20871998 184 18201717306169777079
21501502 16 18410581686043864500
2334 1 18266459982771561485
23402539 116 18126551328762962813
23463225 33 18338801216386348799
23552423 10 18334015029179938229
23559900 14 17982449288262930030
241688 4 18408885126812289065
2748010 2 18338512057755428165
5084963 1 18273215300333795824
528886 8 17978504239571356664
54173680 148 18194402191112513882
5493415 88 18411414003587607834
7364860 26 18270119161927447072
8809292 202 18333455326391026707
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
264.64
4.51
2.63
0.59
0.76
1.21
0
-2.04
0
-0.72
0
0
0.02
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
579.112
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
143.7
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.23
10 -0.14
11 -0.15
12 0.08
13 0.14
14 0.71
15 0.15
16 0.15
17 0.15
2 -0.53
21 0.45
22 0.45
3 -0.53
4 -0.57
5 0.03
6 -0.17
7 0.08
8 0.08
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 10 14 rings
6 5 7 8 9 11 12 rings
14
0
0
0
0
0
0
0
1
33