107802

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

5

6

6

6

7

7

7

4

17

8

18

8

5

6

9

7

10

11

8

12

13

14

15

16

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

4

1

5

6

9

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

0.6577

-1.7239

-1.8632

0.9705

1.5777

-0.3047

2.0566

-1.3707

1.7122

2.4309

0.8724

-0.0785

-0.7448

2.569

2.7595

1.2227

0.3042

-2.4104

-1.954

1.485

-0.6574

-0.6884

0.1954

-0.1021

1.5489

0.1726

-0.8666

-0.3377

0.331

0.8171

-0.8035

2.0858

1.4345

2.1725

-2.5247

1.6719

-0.1261

0.0253

-0.7135

0.4636

-0.6324

1.0787

-0.1334

0.0379

1.2503

-1.0722

-1.461

1.6297

1.7974

-0.9381

0.6977

0.2012

0.5775

-0.6501

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001A51A00000005

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

5.6265

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.506

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18339921618676998029

137420 1 13490297921087106538

18185500 45 18125721188514053978

20096714 4 18261961747294586672

21040471 1 18263650713482938400

23211744 25 17987228018123512073

23552423 10 18340198571259166479

23552449 1 17545606016369288204

24536 1 18188483580117907547

29004967 10 17902238814502353082

5084963 1 18130513023681482608

5943 1 14067688525241337146

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

147.03

2.61

1.63

0.88

0.17

0.17

-0.11

-1.07

0.5

0.25

0.07

-0.06

0.07

-0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

269.787

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

93.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

5

1

20

14

17

10

12

7

18

21

11

6

19

4

15

13

16

3

9

8

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.68

17 0.4

18 0.5

2 -0.65

3 -0.57

4 0.28

6 0.06

8 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 7 hydrophobe

3 2 3 8 anion

8

1

0

1

0

0

0

0

1

1