70524078

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

17

9

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

5

6

6

7

7

7

8

9

11

11

12

12

13

8

9

10

21

10

6

7

10

14

8

9

15

16

17

11

12

13

18

13

19

20

1

1

1

1

2

1

1

1

1

1

2

1

1

1

2

1

1

1

2

1

1

5

6

7

10

14

3

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

-0.8668

0.32

3.3989

1.769

1.1496

-0.2715

1.652

-1.2488

-0.6111

2.1085

-2.5659

-1.9283

-2.9056

1.2879

1.7693

0.9578

2.6296

-3.3395

-2.1924

-3.9311

3.9974

-2.834

2.0993

-0.4011

0.6638

-0.5679

-0.1878

-0.1449

-1.151

1.1651

-0.0274

-0.761

1.5549

0.5919

-1.6515

0.9405

-0.4752

-0.5902

-1.499

2.6083

0.8956

-0.0488

0.0587

-0.4549

0.3842

1.5442

-0.4722

-0.2075

-1.8663

0.0435

-0.2154

0.5927

0.2867

0.0278

0.2785

-0.4208

-1.9513

-2.6468

-2.0823

0.4836

0.0217

0.4677

1.077

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

04341CAE00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.5658

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.431

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18410854360885741369

12423570 1 17389675085251446869

13538477 17 17968386752605402903

15219456 202 17917714548306293550

15775835 57 18339080371954184403

16945 1 18410304622388788151

193761 8 17905612460100469541

20645464 45 18059856147095684115

20645476 183 17532394082660128455

20871998 184 18270965764158305759

21040471 1 18337681801932877279

23388829 49 16975879806918864863

23402539 116 18271508867289132207

23552423 10 17611196240036552293

23559900 14 18055363448997937270

2748010 2 18193567662066606951

369184 2 18342729706986732123

5084963 1 18130242492328856495

5255222 1 17618232706326871909

53812653 166 18198625436934222017

54338 74 18192129685287790395

75552 356 18410007766780769146

77492 1 17458355125729441374

81228 2 18268999867717579787

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

250.39

3.92

2.11

1.11

0.82

0.96

0.21

-0.2

-0.69

-1.06

0.02

0.87

-0.09

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

515.964

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

144.5

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

7

9

3

8

5

6

2

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.18

10 0.66

11 -0.15

12 -0.15

13 -0.15

18 0.15

19 0.15

2 -0.19

20 0.15

21 0.5

3 -0.65

4 -0.57

5 0.2

6 -0.14

8 0.18

9 0.19

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 3 acceptor

1 4 acceptor

1 7 hydrophobe

3 3 4 10 anion

6 6 8 9 11 12 13 rings

13

1

0

1

0

0

0

0

1

1