76382

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

8

8

6

6

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

3

3

3

3

4

4

4

4

5

6

7

7

7

8

8

8

9

9

9

10

10

10

5

25

6

26

5

6

7

8

5

6

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

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

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

-0.0001

0

1.0637

-1.0636

-0.0001

-0.0001

1.5339

2.2578

-2.2578

-1.5338

-0.0019

0.0021

2.4803

1.7249

0.8669

1.9651

2.8843

2.8825

-2.9046

-2.862

-1.9659

-1.7645

-0.8538

-2.4613

0.8116

-0.7614

1.9887

-2.2856

0.0079

0.0079

0.55

-1.0032

0.9712

-0.604

-0.604

0.9711

0.0419

-1.1776

1.4444

0.4539

1.8133

-1.2958

-1.1624

0.1668

0.1727

-1.201

-1.2608

1.9601

1.0857

0.6052

2.1641

-2.7629

1.0716

0.0808

-0.1136

-0.1135

0.8639

-0.5896

-1.1859

0.5862

0.586

-1.1859

1.838

-1.6724

-0.8935

-2.1324

-1.375

1.3838

-0.1184

1.0521

1.01

-0.1063

1.4131

-0.7768

-2.0308

-1.6459

1.5776

-0.2905

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00012A5E00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

30.8893

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.52

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 15020525254505831524

13024252 1 13841398260683186114

137420 1 9128491553668213743

16945 1 17821446863191190923

21040471 1 18339929336580332367

241688 4 16822766743814477033

29004967 10 18202847638588195083

369184 2 17917413312137587658

5084963 1 18186238433008038672

68250623 7 17095246895123925916

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.06

2.42

1.72

1.17

0

0.3

0

0.19

-0.05

0

-0.03

0

-0.45

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

388.268

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

115.9

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.66

2 -0.66

25 0.4

26 0.4

5 0.26

6 0.26

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

3 3 7 8 hydrophobe

3 4 9 10 hydrophobe

4 3 4 5 6 rings

10

0

0

0

0

0

0

0

1

1