439925

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

8

8

8

11

11

11

10

23

9

10

7

17

18

9

11

19

7

8

12

13

10

14

9

15

16

20

21

22

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

4

6

10

14

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

2.0524

-2.2875

2.9188

2.7433

-2.9567

0.4077

1.8116

-0.6301

-2.0307

2.3323

-4.3611

0.4219

0.0916

1.8269

-0.6477

-0.3835

2.4409

2.7101

-2.6513

-4.7303

-4.5213

-4.888

2.3794

-1.8351

1.3457

-0.6537

1.6349

-0.7513

0.9258

0.5414

-0.1673

0.2519

-0.6786

-0.6137

1.1441

1.8507

0.3452

-0.4182

-1.0753

2.4754

1.8679

-1.614

-1.5768

0.1557

-0.341

-2.6205

0.5046

-0.54

-1.226

0.3001

0.2016

0.1065

0.5868

0.3693

-0.0442

-0.1512

-0.1076

-0.9703

0.6072

1.6643

1.4365

-0.1921

0.792

-0.6922

0.6426

-0.4681

-0.8668

0.8101

0.0163

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B67500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

7.6381

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.58

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 18335425625484220337

14252887 29 17846223258454244298

14325111 11 18411416215759645729

15310529 11 18343014510616033037

177051 138 17847063289801540135

20201158 50 18335701662853090339

20279233 1 18187081793102870571

20281407 28 18335143115810775067

20645477 70 18272649047957017783

20871998 22 17987522511652641910

22485316 2 18343014536860512551

23552423 10 18335140873236563697

3248919 1 17632291238035291649

58051976 378 18267301108982362828

581208 293 18340198699833605931

8030462 33 17530683182363588961

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

198.8

6.53

1.46

0.79

5.2

0

-0.1

1.24

-0.66

-0.86

0.07

-0.36

0.07

0.37

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

375.251

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

2012.02.08

1

45

15

33

36

38

26

12

17

44

21

19

27

14

42

5

24

7

6

10

35

16

43

34

25

2

30

9

11

41

37

39

23

4

32

13

31

40

18

3

29

22

28

8

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.65

10 0.66

11 0.3

17 0.36

18 0.36

19 0.37

2 -0.57

23 0.5

3 -0.57

4 -0.99

5 -0.73

7 0.33

8 0.06

9 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

1 5 donor

3 1 3 10 anion

11

1

1

0

0

0

0

0

1

2