55016596

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

8

8

8

8

7

7

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

-1

3

-1

5

1

6

1

1

2

3

4

5

6

7

7

7

8

8

8

9

10

11

11

12

13

13

13

14

14

15

16

16

16

17

17

17

5

5

6

6

9

11

10

12

14

9

15

16

10

18

12

13

19

17

20

21

15

22

23

24

25

26

27

28

29

1

2

1

2

1

1

2

1

1

2

1

1

1

1

2

1

1

1

1

1

2

1

1

1

1

1

1

1

1

11

6

13

12

19

7

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

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25

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29

-3.5899

-3.158

3.8541

4.7066

-2.9934

3.7777

0.1372

-2.5498

-2.0998

-0.7563

2.4924

1.5513

2.433

-0.3128

-1.6563

-3.9826

2.1466

-0.4055

1.7791

3.3572

1.6414

0.3717

-1.9893

-4.2793

-4.6308

-4.1633

1.1961

2.9385

2.0874

-1.4963

-2.0242

-0.9448

0.5972

-1.2908

-0.0951

0.6925

1.0666

-0.1882

-0.3752

0.1063

0.4967

-0.2268

1.9474

2.1344

1.3008

-1.7007

-1.3545

0.6845

0.0619

0.3654

2.7892

3.1188

0.6652

1.0948

2.339

-2.0084

-2.3364

-1.8891

1.3521

-0.7344

1.3757

0.054

0.2689

0.4824

0.4152

-0.2355

0.1749

0.5003

-0.1115

0.7584

-1.5674

0.0048

-0.3208

-0.5911

-1.826

0.8217

1.8061

-2.0825

-2.0433

-0.0662

-0.6388

-1.4319

0.267

-0.891

-1.3784

-1.4161

-2.9028

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

03477C9400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

52.8696

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.758

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18041550378094701123

10366900 7 17346589764386836216

12553582 1 18268443497490292015

13296908 3 18059864926093278862

14115302 16 17895194355209180557

14386348 63 18131072614675008117

15219456 202 18059299768421087886

15375358 24 18130781222677073557

16945 1 18264214621214404533

19141452 34 18059582429510775375

20201158 50 18131630045774964404

20279233 1 18131632257493081453

204376 136 16916485048449654240

20645476 183 17386021520071445651

20645477 56 18339082579857992217

20645477 70 16988000462368504244

21061003 4 17346877875061730016

21069387 34 17022623057378126530

22802520 49 18199199381687234557

23402539 116 18260260859105170244

23526113 38 17916578726708538088

23557571 272 18410863156894406452

23559900 14 18269278976382990910

2748010 2 18200323117031001319

77492 1 17240207603563027336

81228 2 18056488252754579056

9709674 26 18128817452044400500

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

316.41

7.73

1.98

1.27

3.05

0.22

0.22

1.23

-0.51

-1.66

0.37

0.72

0.55

0.96

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

656.996

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

181.6

Conformer

RMSD

7

2012.01.18

0.6

Diverse Conformer

ID List

6

2012.01.18

1

14

16

6

13

19

17

15

12

11

7

10

5

9

8

18

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.52

10 -0.15

11 0.07

12 -0.18

13 0.14

14 -0.15

15 -0.15

16 0.14

18 0.15

19 0.15

2 -0.52

22 0.15

23 0.15

3 -0.52

4 -0.52

5 0.91

6 0.84

7 0.03

8 -0.14

9 0.13

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 1 anion

1 17 hydrophobe

1 2 acceptor

1 3 acceptor

1 3 anion

1 4 acceptor

6 7 8 9 10 14 15 rings

17

0

0

0

1

1

0

0

1

1