7219
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
6
6
7
7
8
8
9
2
3
6
4
10
11
5
7
5
12
13
8
14
9
15
9
16
17
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
0.2327
1.637
0.2498
2.4192
1.6292
-0.9575
-0.9264
-2.1497
-2.1344
1.8471
1.8474
3.4995
1.9402
-0.9706
-0.9208
-3.1012
-3.0744
0.7102
1.229
-0.6917
-0.0627
-1.1479
1.4149
-1.4208
0.6872
-0.7183
1.8132
1.8125
-0.1004
-2.1791
2.4991
-2.5055
1.2122
-1.2638
0.0001
0.0001
0.0002
-0.0005
0.0001
0.0001
0.0001
-0.0001
-0.0002
-0.9002
0.9009
-0.0009
0
0.0001
0.0001
-0.0002
-0.0005
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001C3300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.9257
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.236
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 12217886393283762972
12897270 3 18410575123370571252
16945 1 18410575076115355334
18185500 45 18266739271393621239
193761 8 15456494508321160740
21040471 1 18338517434875076096
23402655 69 18195790896517355437
23552423 10 18261114092717885646
241688 4 18408602586725809041
2748010 2 18266739271398779125
29004967 10 18261960746561841162
369184 2 18410569582815267083
5084963 1 18272368646342036891
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
185.22
3.09
1.6
0.62
0.17
0.03
0
-0.02
0
-0.12
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
406.076
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
95.9
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
15
1 -0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.28
3 0.03
4 -0.29
5 -0.18
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
0.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 1 2 3 4 5 rings
6 1 3 6 7 8 9 rings
9
0
0
0
0
0
0
0
1
1