32893

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

7

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

2

2

2

3

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

2

19

20

3

5

11

4

12

13

6

7

14

15

16

8

17

9

18

10

21

10

22

23

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

2

1

3

5

11

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

-3.4732

-2.2016

-1.2043

0.2397

-2.4758

0.8365

0.9419

2.1705

2.276

2.8903

-1.8209

-1.4294

-1.3189

-3.2335

-2.8355

-1.5725

0.2865

0.472

-3.3146

-3.8466

2.6491

2.8363

3.929

-0.7663

-0.1146

-0.3237

-0.1685

1.3638

1.08

-1.2773

1.2236

-1.1337

0.1167

-0.5778

0.3528

-1.3344

1.4806

1.8828

1.8738

1.9477

-2.2547

-1.7569

-0.3777

2.197

-1.9954

0.2285

0.0121

0.3391

-0.8152

-0.4023

0.6156

-0.476

0.0425

-0.0947

0.4237

0.3552

1.2571

-1.6509

-1.2329

1.399

-0.2799

0.9638

-0.8286

0.1021

-0.1689

-0.8535

-0.149

0.7746

0.652

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000807D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.6136

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17967532402105816884

12696612 119 18335989704850718140

12932764 1 17749672883192407607

14325111 11 18411700993196896325

15775835 57 18131357426925963737

16945 1 18335128800515868430

20201158 50 17894629257729913419

20653091 64 18333450936997383344

20711985 344 15431143674389059701

20871998 22 18123750855604622654

21040471 1 18192992836581080252

2748010 2 17975956693121419078

29004967 10 17894628132653989004

3248919 1 18409163307580582479

5084963 1 18113332041810809229

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

200.81

4.85

1.43

0.8

2.21

0.16

0.03

-0.03

-0.91

-0.21

-0.08

0.09

0.03

-0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

404.072

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

4

2

5

3

6

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.99

10 -0.15

17 0.15

18 0.15

19 0.36

2 0.27

20 0.36

21 0.15

22 0.15

23 0.15

3 0.14

4 -0.14

6 -0.15

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 cation

1 1 donor

6 4 6 7 8 9 10 rings

10

1

1

0

0

0

0

0

1

1