185698

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

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

2

2

3

3

4

4

5

5

6

6

7

7

7

8

8

9

9

10

10

11

12

12

9

11

7

20

8

21

10

22

11

23

12

24

8

9

13

10

14

12

15

11

16

17

18

19

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

8

9

13

1

1

8

3

7

10

14

1

1

9

1

7

12

15

1

1

10

4

8

11

16

1

1

11

1

10

5

17

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

-0.805

-0.2357

2.4601

1.8104

0.2788

-3.4086

0.0497

1.3667

-1.0963

1.5975

0.3828

-2.4005

0.146

1.3569

-1.2702

2.4969

0.5136

-2.2996

-2.7222

-0.9293

2.3988

2.6563

-0.1811

-4.2271

1.0754

-2.4061

-1.4416

0.7174

1.9996

0.2694

-1.1927

-0.6081

-0.2023

0.793

1.6886

-0.6925

-1.4299

-0.5756

-0.0683

1.2328

2.6278

-0.795

-1.6471

-2.8742

-1.6127

0.2603

2.8534

-0.0585

0.4113

-0.6093

-0.0575

1.5472

-1.4869

0.2108

0.0815

-0.4324

-0.161

0.1365

-0.1017

0.4615

1.1484

-1.5281

-1.2371

-0.3102

0.4479

1.5471

0.0357

-0.115

0.8974

1.6905

-1.555

0.6209

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002D56200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.4674

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.958

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410578370624348747

12423570 1 12581533371670396388

15219459 52 18264214771337507703

16945 1 18270108157899344976

17990270 104 18188500201741602395

18185500 45 18051409870569800718

20511035 2 18270126840991498687

20653091 64 17536300789017204506

20711978 78 17632004244083621508

21040471 1 18126572455421930059

23235685 24 18339922743879522440

23552423 10 18120098535247582919

241688 4 18192157001110942672

2748010 2 18338513049634313325

5084963 1 18341905107683745259

53812653 11 18131352977413808574

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

3.2

2.07

0.97

2.25

0.29

0.04

0.24

0.67

-0.51

-0.59

-0.34

-0.33

0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

422.753

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.56

10 0.28

11 0.56

12 0.28

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.68

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 6 donor

6 1 7 8 9 10 11 rings

12

5

5

0

0

0

0

0

1

1