67837127

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

16

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

6

6

7

7

8

8

8

9

9

9

11

11

12

12

14

14

14

7

12

10

11

24

13

25

13

7

9

10

8

15

10

11

16

12

13

17

14

18

19

20

21

22

23

1

1

2

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

6

8

15

1

1

8

7

10

11

16

3

1

9

6

12

13

17

3

1

11

3

8

14

18

3

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

0.5592

-0.8243

-3.8074

3.9325

2.2923

0.3779

-0.2981

-1.5719

1.7157

-0.6948

-2.7728

1.7644

2.642

-3.3148

-0.3143

-1.8959

1.9282

-2.5178

1.427

2.7562

-3.5968

-4.2192

-2.5809

-3.4637

4.5566

1.6015

-2.3434

-0.6708

-0.1102

0.5359

-0.3717

0.9046

0.0951

-0.5447

-1.1514

0.1967

0.2139

0.023

1.6216

1.5516

0.1677

-1.6108

-0.1026

-0.4333

0.5987

1.9568

1.6703

2.3256

-1.5798

0.2563

1.5228

0.2914

-0.104

-0.3267

-1.7717

-0.1993

0.0561

0.3484

0.3093

0.1279

-0.5643

1.6309

-0.7192

-0.6017

-0.8253

1.3979

0.4422

-1.5878

2.4475

1.8835

0.4028

-1.2177

-1.0041

-0.1393

-0.9888

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

040B1CC700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.6432

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

44.673

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10353120 184 17989211408514998561

12423570 1 17195435739145920170

12491281 212 17095534971534117645

12932764 1 18272921726940724743

13380536 243 18187355537032849373

13538477 17 17604702403940532979

13705890 14 16415181408598303173

14115302 16 18409173225002992934

14648413 74 17914324934088244928

14993402 34 18040150725604355511

15207287 21 17417807310361803406

15219456 202 17844242045816866544

15279308 132 18413101779563876443

16945 1 18340219543399557784

18186145 218 17988916773958693177

20201158 50 17704076183465259878

20233049 118 18409721833765434656

20511035 2 17339807036195613368

20645476 183 17967813851144315011

20653085 51 17458929100985289348

21293036 1 18342178877256992237

22926399 65 18411981329981153172

23402539 116 18130221563101046284

23493267 7 17822297846720851211

23526113 38 18131080345811650902

23559900 14 18272369759804241786

25 1 18270397175197265001

2748010 2 17983850361442347403

3060560 45 17416664892042233181

474 4 16154563136769586820

528886 8 18113054917604327372

5337951 7 17988924521626001456

77492 1 17385434423410953186

81228 2 17487360178235866160

9981440 41 16667984635857553900

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

263.5

5.35

1.59

1.29

1.36

0.02

-0.12

-0.14

-1.82

0.62

0.53

-0.75

-0.29

0.63

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

536.915

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

155.5

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

42

7

30

16

28

19

43

41

26

3

11

36

12

44

2

13

14

32

33

18

6

40

8

38

37

23

4

5

21

29

35

15

22

17

27

10

39

9

20

31

34

24

25

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

15

1 -0.45

10 0.58

11 0.28

12 0.23

13 0.66

2 -0.57

24 0.4

25 0.5

3 -0.68

4 -0.65

5 -0.57

6 -0.59

7 0.44

8 0.05

9 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.05.21

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

8

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

3 4 5 13 anion

4 6 7 8 10 rings

7 1 6 7 8 9 10 12 rings

14

4

1

3

0

0

0

0

1

2