4659569
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
8
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
4
-1
6
1
1
2
2
3
3
4
5
6
7
7
7
8
8
8
10
10
11
11
12
13
14
14
14
15
15
16
16
18
19
20
20
20
9
13
30
17
31
6
6
12
9
10
11
9
15
16
12
21
13
22
17
17
18
19
20
18
23
19
24
25
26
27
28
29
2
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
2
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
25
26
27
28
29
30
31
0.9774
-2.6151
-4.1665
-2.7562
-4.3612
-3.2267
-0.4428
2.1154
0.9102
-1.1849
-0.8914
-2.4478
-2.1544
4.4275
2.0333
3.3534
-2.9326
3.1894
4.5095
5.6635
-0.7765
-0.2835
1.0911
3.4446
3.1133
5.4686
6.4101
5.4472
6.0981
-3.2938
-4.5072
0.7272
2.8978
0.6166
-2.8526
-1.7694
-1.8045
0.5106
0.1659
0.477
-0.647
1.6983
-0.6151
1.7301
-0.4301
-0.1152
0.149
0.5733
-0.4133
-0.149
-0.7497
-1.5551
2.5978
-0.1128
0.3648
-0.6291
-0.1573
-1.239
-1.4353
0.1675
2.7073
1.5254
2.5337
-0.9622
-1.0593
0.5331
-0.5012
0.0313
0.6879
0.5689
1.3211
0.6595
0.1587
0.0681
-0.4327
-0.8739
-0.7948
1.2113
-0.478
-1.5161
0.4899
-1.6453
1.0947
0.1954
-1.3343
2.2726
-2.5786
1.001
-1.0105
-2.4717
-2.0549
-1.6299
-1.034
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0047197100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
71.8582
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.681
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11089746 13 17385732409392079964
11543360 7 18334585654936327804
11582403 64 15969818640273935025
11640471 11 17096082472395379101
11796584 16 18268712698020442582
12173636 292 17974554819859454749
12236239 1 17240199902491428328
12363563 72 17203613662094215562
12553582 1 18188203333913722795
12670546 177 18409175428395198996
12714826 92 18343306980487475474
13296908 3 17704353260384844936
13544653 18 17132116836097906864
14251764 30 17825405213101296051
14386348 63 17846499235846357942
15961568 22 18116707607682742892
16752209 62 18114444735241959899
17870717 6 18412551985169045014
18186145 218 18271808991124514536
19141452 34 17845936359440611527
193927 3 16988575567701579206
19862831 5 17167858681771878146
20300324 65 18113343015647533372
20325693 3 18334581222187082983
20645477 70 17131819968058660024
20693207 138 18202003256903200064
20871999 31 18409451366610425629
21065201 7 18410569557631012890
21713013 43 18272375265245349188
21756936 100 17023483940475587632
22094290 60 18335138708667836187
22393880 68 18338240350083241398
22620623 9 18412258428807955213
231179 274 12901547957864635188
23175994 123 17489868232556339032
23402539 116 17167867456864791708
23402655 69 17240203197179666156
23526113 38 17846204553839781904
23557571 272 18340760524753996616
23559900 14 18412822491384785328
23598291 2 17241591841336386386
2748010 2 17975109231781465857
2838139 119 14925323246210491335
3082319 5 17603586335319052946
312425 83 18043268855182549406
474 4 15936415511650310920
4921388 177 18339933635858354913
5104073 3 16629970911307727874
6049 1 18130781291343972040
77492 1 17240473676739561624
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
377.26
9.78
1.99
1.56
6.72
0.26
-0.36
3.47
4.26
-3.29
0.19
1.2
-0.29
1.46
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
825.203
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
204.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
4
6
3
5
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
28
1 -0.57
10 -0.15
11 -0.15
12 0.13
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.53
30 0.45
31 0.45
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.09
9 0.4
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
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor
6 7 10 11 12 13 17 rings
6 8 14 15 16 18 19 rings
20
0
0
0
0
0
0
0
1
15