2130

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

28

7

6

6

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

1

1

2

2

2

3

3

3

3

4

4

4

4

5

5

5

5

6

6

7

7

8

8

9

9

10

10

11

11

2

27

28

6

7

8

6

9

10

12

7

9

11

13

8

10

11

14

15

16

17

18

19

20

21

22

23

24

25

26

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

1

1

1

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

24

25

26

27

28

2.7385

1.2768

-0.787

-0.7955

-0.7876

0.7526

0.7442

0.752

-1.3007

-1.2925

-1.3009

-1.1518

-1.1664

-1.1529

1.1198

1.1236

1.1101

1.1113

1.1227

1.1176

-2.3974

-0.96

-0.9458

-2.389

-2.3976

-0.9603

3.0871

3.0819

0.0003

-0.0029

-0.7575

-0.6961

1.4563

-0.7582

-0.6971

1.4502

-1.4458

0.6949

0.756

-1.2947

-1.1898

2.4889

-1.7931

-0.2897

-0.1841

-1.7304

1.9711

2.0138

-1.4693

-2.4881

1.1932

0.7089

0.7712

1.2982

0.5227

0.4882

-0.0001

0.0053

-1.2444

1.2763

-0.0372

-1.2357

1.278

-0.0318

0.0317

-1.2747

1.2325

-2.1269

2.1814

-0.0635

-1.2384

-2.157

2.1773

1.3332

-0.9246

0.8368

0.0286

0.0583

-2.1884

-1.301

1.2507

2.1231

0.8029

-0.8265

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000085200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

16.7343

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

42.967

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17825647981172467852

12423570 1 15580846563329995619

13024252 1 17095241419262117506

137420 1 13536492669398563589

14817 1 15121569780472054275

15557651 10 17899443920321466077

16945 1 18126879116081583369

241688 4 17483951580140535845

369184 2 18187079559814750496

5084963 1 18263078975889272936

68250623 7 18194131938827123981

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

221.39

2.09

1.49

1.49

1.22

0.22

0.03

0

0

-0.36

-0.03

-0.36

-0.21

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

480.609

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

116.2

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

2 0.27

27 0.36

28 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 cation

1 1 donor

6 2 3 4 6 7 9 rings

6 2 3 5 6 8 10 rings

6 2 4 5 7 8 11 rings

6 3 4 5 9 10 11 rings

11

0

0

0

0

0

0

0

1

1