419

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

6

6

7

8

8

10

10

7

9

16

9

11

17

11

7

9

12

13

8

10

14

11

15

2

1

1

2

1

1

2

1

1

1

1

1

2

1

1

1

8

7

14

10

11

15

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

1.2111

3.3994

3.5421

-3.6459

-3.7476

1.3509

0.6228

-0.8714

2.8604

-1.622

-3.0998

1.0545

1.0494

-1.3286

-1.1739

4.3801

-4.6264

1.8814

-1.723

0.5403

-1.5081

0.7644

-0.532

0.8004

0.8159

-0.4743

-0.2924

-0.2725

-1.0755

-1.084

1.8011

-1.2806

-1.6973

-1.4773

0.0049

0.0064

-0.0045

0.0002

0.0017

-0.0055

-0.0007

0.0001

-0.0003

-0.0019

-0.0003

-0.9095

0.8916

0.0031

-0.0047

0.0084

0.0019

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000001A300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.7439

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.98

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18059857250960243134

11062470 55 18412263925986279225

12032990 46 18412267198994133862

12932764 1 17313089861592189249

14251717 144 18409164450015639430

14252887 29 17988933266633285070

14325111 11 18410575106343676197

15477762 27 18336828692394230414

177051 138 18273215322067322367

18186145 218 14057012610869530430

20201158 50 18407761434434298851

20281407 28 18409169895939049832

20281475 54 18408608054092420183

20645477 70 18340483378845785911

20871998 22 18128542574459417686

21501925 9 18341043120542565145

22485316 2 18409726253096624682

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

6.96

1.5

0.57

1.62

0.01

0

2.26

0

-0.41

0

0.01

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

384.552

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

116.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

28

11

22

8

9

3

2

25

15

16

21

18

7

12

17

27

14

13

26

10

4

6

23

5

24

19

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.57

10 -0.14

11 0.71

14 0.15

15 0.15

16 0.5

17 0.5

2 -0.65

3 -0.57

4 -0.65

5 -0.57

6 0.12

7 0.49

8 -0.14

9 0.66

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 anion

3 2 3 9 anion

3 4 5 11 anion

11

0

0

0

1

0

1

0

1

3