6547
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
7
7
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
2
5
6
11
12
7
8
11
9
10
12
13
14
15
16
17
18
19
20
21
22
23
24
2
1
1
3
3
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
23
24
-0.5214
0.5241
-3.7763
3.7753
-1.7136
1.7132
-1.7023
-1.7027
1.702
1.7024
-2.8655
2.8647
-0.869
-1.6191
-2.6278
-0.8694
-1.6199
-2.6282
0.8694
1.6183
2.628
0.8697
1.619
2.6283
0.3402
-0.3376
1.1199
-1.1209
-0.5134
0.513
-1.3737
-1.374
1.3732
1.3737
0.4006
-0.4012
-2.0856
-0.7572
-1.9556
-2.0858
-0.7577
-1.956
2.0859
0.7568
1.9544
2.0864
0.7577
1.955
-0.0002
-0.0003
-0.0004
-0.0004
0.0001
0.0001
1.2604
-1.26
1.2604
-1.2599
0.0001
0.0001
1.2722
2.1641
1.3473
-1.272
-2.1638
-1.3464
1.2723
2.1641
1.3475
-1.2718
-2.1639
-1.3464
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000199300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
19.4634
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
10130415 120 18411982425466598888
10219947 1 15913327988102094468
11062470 55 15841546353733085529
124424 183 18272932695939000192
12932764 1 17987246714079150080
14577589 140 18342176652464199415
14648413 74 17968950810771136852
15775835 57 18202283649221020100
15852999 172 16200432455213626383
18511873 20 18410856525280051211
19973954 147 17969790863297870021
20653085 51 18272932743568690985
207724 885 17895197675134432788
21028194 46 18412547591902758497
21524375 3 18340208467280489337
23402539 116 17203035288955867573
23552423 10 18114180899252841546
3248919 1 17969493995068498252
369184 2 17917147324781310771
74978 22 18338797917629841439
8030462 33 18267021854413761775
9939556 21 18410855507372802365
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
227.03
5.66
1.53
1.16
0
0
0
0
0
0
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
440.292
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
8
9
6
7
10
2
3
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.25
11 0.36
12 0.36
2 -0.25
3 -0.56
4 -0.56
5 0.45
6 0.45
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 3 acceptor
1 4 acceptor
3 5 7 8 hydrophobe
3 6 9 10 hydrophobe
12
0
0
0
0
0
0
0
1
1