62258
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
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
3
4
5
5
6
6
6
7
7
8
8
9
9
10
10
11
4
3
18
19
4
6
12
5
7
8
13
14
15
9
16
10
17
11
20
11
21
22
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
3
2
6
4
12
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
1.4678
3.46
2.1328
1.0812
-0.339
2.0659
-0.8243
-1.2159
-2.1866
-2.5783
-3.0636
1.9705
2.169
1.1135
2.8606
-0.1745
-0.8566
4.1671
3.6673
-2.5655
-3.2612
-4.1244
-1.7145
0.005
0.5975
-0.5315
-0.2318
1.3082
0.9882
-1.1641
1.2759
-0.8765
0.3435
1.2937
0.6027
1.8307
2.0573
1.7319
-2.1183
0.7388
-0.6163
2.2244
-1.6019
0.5673
0.3208
0.3197
0.1426
0.2066
0.119
-1.2027
0.5898
-0.4353
0.5064
-0.5188
-0.048
0.9701
-2.0355
-1.3367
-1.2921
1.04
-0.812
0.2859
-0.462
0.8757
-0.9513
-0.1125
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000F33200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
25.5225
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
12716758 59 17917724482196319102
12897270 3 18343300400650156469
12932764 1 17917990594301871707
14325111 11 18342175548678423896
15775835 57 18341618096251765817
16945 1 18342739658552563961
21028194 46 18260267490181234316
21040471 1 18129943369252359921
23402539 116 17632284666561437437
23552423 10 18337671914907950047
2748010 2 16396627888698269431
3248919 1 18187363246388492683
369184 2 16225763047260351401
5084963 1 18187075191637864036
7364860 26 18058449807563415598
8030462 33 18342735221756434159
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
215.52
4.76
1.49
0.86
0.91
0.13
0.16
-0.54
0.23
-0.07
0.03
0.19
-0.17
-0.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
442.931
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
124.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
2
5
12
10
3
11
8
6
13
4
7
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.57
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.99
20 0.15
21 0.15
22 0.15
3 0.33
4 0.42
5 0.09
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 acceptor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings
11
1
1
0
0
0
0
0
1
4