33032

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

6

7

7

8

8

8

9

18

10

19

9

10

7

16

17

7

8

11

12

9

13

10

14

15

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

7

5

6

9

13

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

1.8673

-3.1163

2.5878

-2.9184

1.6806

-0.1238

1.3856

-0.9609

2.0137

-2.4156

-0.5282

-0.2668

1.8836

-0.9129

-0.5643

2.6879

1.2786

2.2713

-4.0615

1.474

0.7071

0.741

-0.2347

-1.7797

-0.6649

-0.797

-0.0832

0.5241

0.1132

-1.6486

-0.0337

-1.1268

-0.7486

0.8967

-1.9245

-2.6805

2.3275

0.8235

-1.0053

1.0794

1.0154

-0.9789

0.5894

-0.7146

-0.4512

0.4279

-0.044

0.0818

-0.9894

-1.6022

-1.3708

1.2969

0.7156

0.6494

0.3327

-0.7398

0.8441

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000810800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

6.4573

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.714

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18114172047710138944

10857977 72 15936421056452836647

12897270 3 15554175825776144829

12932741 1 17167865236071508295

12932764 1 18335707092039925015

14390081 3 17847062198721526473

15775835 57 18060704991489316993

19973954 147 18114745928076065853

21040471 1 18270684302234905758

230 275 18410014338180945724

23552423 10 17559964220941829943

3248919 1 18334858337750954131

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

177.34

4.65

1.28

1.04

2.76

0.18

-0.02

-1.11

0.54

-0.87

0.05

0.01

-0.11

-0.5

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

336.76

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

108.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

8

21

16

20

22

11

26

12

29

13

27

14

18

30

4

9

3

25

10

23

5

7

19

17

24

28

2

6

15

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

10 0.66

16 0.36

17 0.36

18 0.5

19 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.99

7 0.33

8 0.06

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 cation

1 5 donor

3 1 3 9 anion

3 2 4 10 anion

10

1

1

0

0

0

0

0

1

1