57379215

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

11

2

1

-1

3

1

1

2

3

4

4

4

5

5

6

7

7

8

8

9

10

10

10

3

3

6

5

7

10

6

11

8

9

12

9

13

14

15

16

17

1

2

1

2

1

1

1

1

2

2

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

2.8679

2.2769

1.9867

-1.7212

-0.378

0.6193

-2.0674

0.2732

-1.07

-2.7875

-0.1336

-3.11

1.0229

-1.3398

-2.965

-2.5015

-3.7292

-0.5971

1.5171

0.2963

0.5133

0.8892

-0.086

-0.8381

-1.4374

-1.8134

1.5561

1.9491

-1.1447

-2.2246

-2.8655

1.9128

2.4068

1.165

0.0003

-0.0001

0

0.0006

0.0001

-0.0003

0.0005

-0.0004

-0.0002

-0.0004

0.0018

0.0024

-0.0005

0

1.019

-0.6284

-0.4003

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

036B898F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.0138

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.379

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

13380535 76 18338794499284520071

14325111 11 18410856559655795712

16945 1 18338516318183637607

193761 8 14663861012690540902

19973954 147 18338518659030549684

20653085 51 18337965527229812440

20871998 184 18128262387698829615

21040471 1 18410575059077949923

23235685 24 18339355249987767537

23552423 10 18260829362287911334

241688 4 16322594463701940379

2748010 2 18411139159940149429

369184 2 18342175621666533091

5084963 1 18273213114216638539

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

189.08

3.74

1.84

0.59

1.05

0.25

0

-1.35

0

-0.49

0

-0.07

0.02

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

393.355

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

109

Conformer

RMSD

7

2012.02.08

0.4

Diverse Conformer

ID List

6

2012.02.08

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.52

10 0.14

11 0.15

12 0.15

13 0.15

14 0.15

2 -0.52

3 0.91

4 -0.14

5 -0.15

6 0.13

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 1 anion

1 2 acceptor

6 4 5 6 7 8 9 rings

10

0

0

0

0

0

0

1

1

1