40467128

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

3

-1

1

1

2

3

4

5

5

6

6

6

7

7

8

8

8

9

9

9

11

13

13

14

14

7

11

10

12

12

14

22

7

9

10

8

15

10

16

17

11

12

18

13

14

19

20

21

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

7

1

8

6

15

2

1

9

6

12

11

18

2

1

11

1

9

13

14

19

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

0.7314

-3.0606

-0.8827

-0.662

4.3565

-1.2553

-0.5904

-1.7355

-0.265

-2.2241

0.9214

-0.6396

2.0783

3.2276

-0.5494

-1.4392

-2.425

-0.0611

2.2129

3.0332

3.4709

5.0978

-1.537

0.0145

1.6033

2.8758

-0.1738

-0.4793

-1.7706

-2.1404

0.5778

-0.6999

-0.1504

1.803

0.4153

-0.3383

-2.3697

-2.3546

-2.9053

0.8125

1.4861

-1.409

0.0704

-0.6447

-0.0495

0.648

1.2092

-0.6794

-0.1109

-0.796

-0.5924

0.364

-0.8024

0.1433

-0.2101

-0.0132

0.1538

0.7356

-1.509

1.3937

-0.0012

-1.8535

0.0228

0.8448

1.7216

0.3067

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

02697AB800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

35.9975

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.657

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18272082820874659392

12382932 28 18411984684445557067

12423570 1 13452104860135865567

13024252 1 13840264753961942431

13380535 76 18050553050316618900

14614273 12 18339359639344143428

15076042 46 18263913350601389154

16945 1 18408036303724759119

17841504 4 17902235842485243435

193761 8 17905886972687572471

20510252 161 18341890754056068440

20511035 2 17840308049289916623

21524375 3 17693638343320681884

220403 375 17759513379069699797

23402539 116 18272922843521725119

23552423 10 17400922397824546039

2748010 2 18123736806359792052

81228 2 18412266116430175720

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.4

2.33

0.89

4.87

1.06

0.06

-1.29

0.91

-1.2

-0.15

-0.14

0.14

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

538.738

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

140.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.33

10 0.58

11 -0.06

12 0.91

13 -0.29

14 0.42

19 0.15

2 -0.57

22 0.4

3 -0.9

4 -0.9

5 -0.68

6 -0.59

7 0.48

8 0.05

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 donor

3 3 4 12 anion

7 1 6 7 8 9 10 11 rings

14

2

2

0

1

1

0

0

1

2