6981

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

6

6

7

7

7

8

8

9

10

10

11

7

12

8

17

10

18

9

11

19

12

20

8

9

13

10

14

11

15

16

12

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

7

1

9

8

13

2

1

8

2

7

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

0.2793

-2.1193

-3.8244

0.5775

3.0883

2.4428

-0.3547

-1.6025

0.7011

-2.69

1.9177

1.5841

-0.556

-1.3868

-2.352

-3.0151

-1.5011

-4.1117

3.714

1.9314

-1.2662

1.4402

-0.7303

2.2098

0.8359

-2.0454

0.013

0.1101

0.9972

-0.8465

0.2814

-0.9993

0.1467

-0.096

-1.8864

-0.6063

2.0269

0.1985

0.1101

-2.8528

0.4355

-0.1359

-0.584

0.1825

-0.5154

-0.2085

0.6413

-0.2117

0.2254

0.2682

-0.1237

0.0264

1.7106

-1.2674

0.2413

1.286

-0.6034

-0.5613

-0.6842

-0.0255

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001B4500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.943

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.685

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 17531814695624233355

12897270 3 18336826506524824093

12932764 1 17632569466027178513

13380535 76 18262799700099465274

14128692 85 18267870492928551786

14325111 11 18408605846495112689

15477762 27 18341328989392424799

16945 1 18339082712626828011

20201158 50 18336265738262061803

20645477 70 18411132516217171031

21501502 16 18337956688303252641

21501925 9 18336532838136330706

23402655 69 18411129222087628605

23552423 10 18189901924258380906

2748010 2 18338233760822258476

29004967 10 18412265034145753672

5084963 1 18201441436331005441

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

4.61

1.81

0.68

2.57

0.17

-0.03

-1.09

1.04

-0.74

-0.01

0.07

-0.02

-0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

436.653

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

120.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.36

10 0.28

11 0.09

12 0.15

17 0.4

18 0.4

19 0.45

2 -0.68

20 0.45

3 -0.68

4 -0.57

5 -0.53

6 -0.53

7 0.34

8 0.28

9 0.49

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 donor

1 6 donor

5 1 7 9 11 12 rings

12

2

2

0

0

0

0

0

1

8