128419

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

32

33

34

15

15

8

8

8

8

8

8

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

4

5

5

6

6

7

7

8

8

9

10

11

12

15

15

15

16

16

16

17

18

18

19

19

20

3

9

10

13

4

11

12

14

15

16

17

27

18

28

19

29

20

30

31

32

33

34

17

18

21

17

19

22

23

20

24

20

25

26

1

1

1

2

1

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

15

3

17

18

21

1

1

16

4

19

17

22

2

1

18

6

20

15

24

2

1

19

7

16

20

25

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

32

33

34

2.7709

-2.7696

1.4368

-1.435

0.0182

1.4592

-1.4377

-0.0084

3.9557

2.6322

-2.6816

-3.9307

2.971

-2.9732

1.282

-1.2822

0.0018

1.2811

-1.2852

-0.0054

2.133

-2.1327

0.0087

2.1306

-2.1443

-0.0109

-0.7744

2.3035

-0.6868

0.7925

4.8848

3.2846

-3.3698

-4.8685

-1.3064

-1.306

-0.719

-0.7189

2.3996

2.696

2.7054

-0.4024

-0.8617

-2.8951

-2.8966

-0.815

-0.9206

-0.9156

0.6961

0.6966

1.0203

1.2847

1.29

0.9684

1.1084

1.1115

0.4354

0.9752

0.9883

1.572

2.5739

2.8606

3.0695

-0.5593

-1.0615

-3.5036

-3.4833

-0.9655

0.0118

0.0105

-0.6779

-0.6785

-1.8844

0.5893

0.6046

1.8513

-0.995

-0.2557

-0.2675

-1.0022

1.4482

1.4452

-0.7405

-0.7457

-1.5266

0.6797

0.673

1.4605

-1.2975

-1.3011

-2.4551

1.2722

1.2549

2.3773

-2.42

0.1357

0.1063

2.3797

-0.7521

0.152

0.1123

-0.7575

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001F5A300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-5.7666

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

86.368

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11680611 10 17486527959417887057

12553582 1 18413114960855710235

13024252 1 15288209340532644780

14817 1 13701506700101028273

15001771 113 18410577288012963333

16945 1 18342738515764222017

20645477 70 18194669583171263407

21452121 199 18265044924091288915

21452121 71 18270132308584684108

21731516 1 18340498823553242427

22344851 12 16555663956058489633

23402539 116 17095528357859293606

23419403 2 17771590578003308033

23557571 272 18116413874704773656

81228 2 18189048694618853345

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

348.86

5.03

2.92

1.58

0.01

0.04

-0.11

4.29

0.36

0

0.16

0

-0.46

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

682.121

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

210.7

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

5

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

28

1 1.51

10 -0.77

11 -0.77

12 -0.77

13 -0.7

14 -0.7

15 0.28

16 0.28

17 0.28

18 0.28

19 0.28

2 1.51

20 0.28

27 0.4

28 0.4

29 0.4

3 -0.55

30 0.4

31 0.5

32 0.5

33 0.5

34 0.5

4 -0.55

5 -0.68

6 -0.68

7 -0.68

8 -0.68

9 -0.77

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

17

1 10 acceptor

1 11 acceptor

1 12 acceptor

1 13 acceptor

1 14 acceptor

1 5 acceptor

1 5 donor

1 6 acceptor

1 6 donor

1 7 acceptor

1 7 donor

1 8 acceptor

1 8 donor

1 9 acceptor

4 1 9 10 13 anion

4 2 11 12 14 anion

6 15 16 17 18 19 20 rings

20

4

4

0

0

0

0

0

1

1