70912

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

8

8

8

7

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

2

3

4

4

4

5

5

5

5

6

6

6

7

7

8

8

8

9

9

9

11

12

12

12

10

27

10

11

7

11

23

6

8

9

13

7

14

15

10

16

17

18

19

20

21

22

12

24

25

26

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

4

6

10

16

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

2.3343

1.4307

1.4206

0.3022

-2.4915

-1.186

0.1243

-2.6884

-2.5305

1.3358

0.9383

1.0102

-3.3199

-1.0851

-1.3028

0.0723

-2.6415

-1.9389

-3.6727

-1.9797

-2.1636

-3.5683

0.0772

1.1298

1.8673

0.0964

3.1056

0.9871

2.66

-1.6256

-0.6749

0.4874

1.297

0.6453

0.1538

-0.8006

1.5426

-1.7026

-2.9694

1.1276

1.5518

2.2593

0.5186

1.059

-0.5527

-0.3013

-1.6238

-0.6391

-1.1452

-0.8133

-3.8249

-2.9157

-3.1125

1.5874

0.8128

-0.4107

-1.3729

0.4346

0.1847

0.3551

-0.1119

-1.299

1.004

0.0856

-0.246

0.5637

0.5132

1.4195

-0.1618

-1.2015

-1.9135

-1.6696

-1.4563

0.5428

2.0224

1.088

1.4156

-0.1068

1.2403

1.1472

0.8955

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001150000000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.7568

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.507

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18338508746082506812

100427 49 18123477085308071923

15490181 8 18269000962506537056

16945 1 18409164411376680097

20645477 70 18343299259080627079

20711985 344 17118621176548336886

20871998 184 17117216524832122724

21160774 45 17543627986397843007

23552423 10 18412265004418741909

2748010 2 18192156112036803497

528862 383 18343015584431612735

81228 2 17259906217478295384

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

224.37

3.5

2.87

1.07

2.1

0.04

0.24

-0.64

0.14

-2.36

-0.2

0.26

-0.3

0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

423.871

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

138.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

7

3

9

1

8

5

4

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.65

10 0.66

11 0.57

12 0.06

2 -0.57

23 0.37

27 0.5

3 -0.57

4 -0.73

7 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 donor

3 1 2 10 anion

3 5 8 9 hydrophobe

12

1

1

0

0

0

0

0

1

2