754

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

15

8

8

8

8

8

8

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

8

8

8

9

9

10

10

2

5

6

7

9

8

16

10

17

18

19

9

10

11

12

13

14

15

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

3

9

10

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

2.2324

0.6989

-1.8549

-4.0685

2.2536

2.3325

3.2614

-1.6943

-0.3332

-2.8278

-1.7439

-0.2596

-0.1965

-2.7458

-2.8512

-2.7308

-4.0628

3.1078

3.2058

-0.0337

-0.4164

-1.4402

0.2131

0.0949

1.5019

-0.9571

-0.1191

0.415

0.7416

-0.2055

0.4124

1.4374

1.7801

0.7224

-1.7585

0.2509

0.2646

1.9483

-0.0543

-0.3902

0.2207

-0.2151

1.5576

-0.5512

-0.638

-0.3011

0.1302

0.2413

-1.3924

1.2229

-0.2357

-0.0939

1.3356

-0.0575

-1.1867

2.0089

-0.5399

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000002F200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-18.6379

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.641

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 7781509313571241309

12932741 1 16845293903142991119

12932764 1 17240757397778251199

14325111 11 18410295826227103221

14390081 3 17561078103408585953

20201158 50 18130231462526130782

3248919 1 18339633533624286383

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

174.43

6.07

1.11

0.87

2.3

0.01

0.28

-0.15

-0.34

-0.2

-0.1

-0.58

-0.05

0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

309.841

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

113.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

28

32

13

24

29

12

11

27

2

31

21

20

26

22

30

8

7

3

18

10

5

17

4

23

16

25

9

14

19

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 1.51

10 0.28

16 0.4

17 0.4

18 0.5

19 0.5

2 -0.55

3 -0.68

4 -0.68

5 -0.77

6 -0.77

7 -0.7

8 0.28

9 0.28

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 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 6 acceptor

1 7 acceptor

4 1 5 6 7 anion

10

1

0

1

0

0

0

0

1

1