25271745

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

8

7

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

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

9

9

9

10

10

10

8

8

26

27

4

5

7

11

6

8

12

9

13

14

10

15

16

17

18

19

20

21

22

23

24

25

2

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

3

4

5

7

11

1

1

4

3

8

6

12

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

25

26

27

2.0667

1.56

-1.0649

0.3303

-2.2341

0.6951

-1.2072

1.4018

-3.6036

2.0558

-1.1226

0.3055

-2.203

-2.1173

-0.0648

0.7276

-1.3741

-0.3273

-2.0589

-3.658

-3.8417

-4.3786

2.8769

2.2305

2.0998

1.0022

2.2436

-0.8178

-1.8281

-0.3278

0.1806

0.3461

1.5772

-0.1672

-0.8556

-0.162

2.0546

-1.404

0.2506

1.4323

0.1635

2.3041

1.5832

0.8766

-0.5372

-0.7473

-1.2532

0.1407

0.2541

1.445

3.0843

2.0404

-1.8517

-2.5689

-0.9807

1.0161

-0.0694

0.4085

0.6812

-0.1317

-1.5892

0.0518

0.2484

0.3649

0.1456

1.5054

0.5393

1.7563

0.1752

-1.2267

-1.8749

-2.1239

-1.9603

0.3133

-0.7755

0.9005

-0.0219

0.0358

1.4588

1.8637

0.9009

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

01819DC100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.485

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.623

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16264106152915080032

12897270 3 15502672450673963339

12932764 1 18260834787179583879

137420 1 14301774748400142712

161256 15 18410014312369333812

170605 34 18198908191515852609

20653085 51 17198843069835637144

20653091 64 18413394219660464313

20711978 78 18335691733009891207

21040471 1 17977107091205492568

21061003 4 18190729856630193010

23235685 24 18192709175007638656

23552333 60 18201722863904852929

23552423 10 18341328980886723719

23552449 11 18410009918707006147

29004967 10 18334573490934850338

5084963 1 17274551923172397651

528862 383 18412542149788726465

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.94

4

1.72

1.11

3.25

0.3

0.34

0.31

-0.5

-1.75

-0.32

0.14

-0.25

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

358.525

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

19

29

26

35

32

13

8

33

20

3

11

34

24

16

30

10

28

37

22

18

6

31

12

23

15

17

27

25

9

14

7

5

21

4

2

36

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.57

2 -0.8

26 0.37

27 0.37

4 0.06

8 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 10 hydrophobe

1 2 donor

1 7 hydrophobe

1 9 hydrophobe

4 3 4 5 6 hydrophobe

10

2

2

0

0

0

0

0

1

2