873
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
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
4
5
5
6
6
6
7
8
8
9
9
10
10
11
7
21
12
22
12
5
6
13
14
7
8
12
15
16
9
10
17
11
18
11
19
20
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
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
18
19
20
21
22
-0.8317
3.9995
3.5116
0.7513
-0.6945
1.6945
-1.4231
-1.3163
-2.7732
-2.6665
-3.3949
3.1433
0.9476
0.9891
1.5299
1.5068
-0.7603
-3.3529
-3.1505
-4.4461
-1.4901
4.9358
-2.2058
0.1471
0.055
0.1015
0.178
0.1718
-0.9798
1.4249
-0.8904
1.5141
0.3565
0.1273
-0.8129
0.9171
1.1032
-0.6733
2.3354
-1.7839
2.485
0.4262
-2.887
0.1048
-0.1089
1.1481
-1.0683
-0.6869
-0.3224
0.519
-0.049
-0.2567
0.29
0.0823
0.3556
0.0971
-1.2627
-1.3842
1.0726
1.1909
-0.4649
0.5055
0.134
0.6197
0.1115
0.8586
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000036900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.1963
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.43
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11132069 177 18341894091050491317
12251169 10 18408317809146081320
12932764 1 17846777408114459422
13024252 1 14201394976413824685
13581323 91 18408606971755380359
14144814 61 18334294262394814416
14325111 11 18410857616212371908
14993402 34 18186522115893429829
15219456 202 17988369165153764566
15669948 3 18336550533317044718
15775835 57 18335422326822717201
16945 1 18409733971580019663
17846911 113 18341891866357756313
18186145 218 17846504681838444000
190213 19 17676204671665530992
19422 9 17676490544725669658
20279233 1 17846498136645797622
20510252 161 18272373053195124481
20645464 45 18131631188062016341
20871998 184 18271532012804807647
23402539 116 18271515481886797815
23463225 33 18115023000711193954
23559900 14 18272093751983139750
2748010 2 18120387449603236823
43471831 8 18334011653631777011
5706482 22 18410004408501498027
6333449 129 18342173371398991181
75552 356 18409168835240370245
77492 1 17603311465880704892
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
229.35
6.36
1.47
0.85
5.24
0.39
-0.01
-0.81
-1.09
-1.27
0.05
0.59
-0.04
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
472.558
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
131.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
10
7
6
4
14
15
2
13
9
3
5
8
11
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.53
10 -0.15
11 -0.15
12 0.66
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.45
22 0.5
3 -0.57
4 0.14
5 -0.14
6 0.06
7 0.08
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 5 7 8 9 10 11 rings
12
0
0
0
0
0
0
0
1
3