5310971

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

8

8

7

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

8

8

8

9

9

9

10

10

11

11

12

12

5

13

13

7

10

11

12

13

27

6

7

12

8

9

14

15

16

10

17

18

11

19

20

21

22

23

24

25

26

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

7

6

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

23

24

25

26

27

1.2722

3.5237

-1.8582

2.3824

0.2648

-0.8137

-0.3998

-1.9046

-1.4804

-2.4753

-2.0757

1.0628

2.5019

-0.3842

-0.2503

0.0549

-1.5006

-2.7052

-2.2723

-0.7543

-3.5623

-2.3258

-1.6368

-3.1501

0.7319

1.1046

3.1601

0.7984

0.9441

0.2648

-1.0812

-0.2201

-0.1258

0.0309

-1.1671

1.2601

-0.9147

1.4505

-1.5184

0.2785

-0.2642

-0.8199

0.8921

-2.1835

-1.0922

1.342

2.0531

-0.7771

-1.8012

2.3364

1.6602

-2.2884

-1.9465

-1.6994

-0.2926

0.1106

1.1692

0.1961

-0.0756

-1.1768

1.3035

-0.8817

-1.0895

0.5235

0.3138

-0.1236

0.023

-2.1751

1.9796

1.81

-0.9474

-1.6276

-1.8439

-1.3018

0.4651

1.1527

0.7896

0.2387

0.5779

-1.1308

0.404

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005109FB00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

38.5842

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.374

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 13537711950874583695

12932764 1 18335145245877215830

13024252 1 16081083788318404525

15310529 11 18341892982780046019

15557651 10 13829866664172049715

15775835 57 18272656752890852704

16945 1 18340775952144251839

20525323 117 18408037429037715597

20645464 45 17531527590198189192

20653085 51 18196086638594363285

21501502 16 18334571296201326122

23235685 24 16056609728820171843

23402539 116 17676757786196864803

2748010 2 18335981961235569734

3248919 1 17417807297376505542

369184 2 18260546697388767531

5084963 1 18341890835449326798

528886 8 18410845551643923696

8030462 33 16773789256280099262

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

245.83

4.05

1.46

1.14

2.84

0.04

-0.03

-0.5

-0.28

-0.25

0.15

-0.62

-0.05

-0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

531.958

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.43

10 0.27

11 0.27

12 0.3

13 0.78

2 -0.57

27 0.37

3 -0.81

4 -0.73

5 0.28

7 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 cation

1 4 donor

5 1 4 5 12 13 rings

8 3 5 6 7 8 9 10 11 rings

13

1

1

0

0

0

0

0

1

2