7280820

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

6

8

15

1

1

9

6

12

11

18

2

1

11

1

9

13

19

14

2

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

0.4762

2.7973

-0.7809

-1.4198

-3.8488

1.371

1.5873

2.8906

-0.0009

2.4438

-0.4584

-0.8122

-1.6169

-2.6283

1.7318

3.8134

2.9489

-0.0321

-1.8385

-2.3489

-2.8096

-4.1455

1.586

-0.6011

-1.4353

-2.3486

0.6823

-0.459

0.6654

0.953

-0.4898

-0.178

0.8837

-1.5243

1.4546

0.811

0.3432

0.7399

1.9333

-0.5943

2.4574

-0.1734

1.4479

1.5748

0.9306

-1.7367

1.694

-0.3041

-0.3777

0.1386

1.0514

0.2843

-0.3042

-0.6594

0.1453

0.4353

-0.2041

-1.0931

2.0886

0.8293

-0.195

-1.3938

0.1529

-1.4689

-1.9653

-0.1296

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006F18B400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.7651

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

116883 192 17981880062845168999

12138202 97 18338226158819835054

12423570 1 12447915951339010008

13538477 17 17095525135937476258

14761567 1 18268164067023379174

14993402 34 17603591806986127621

15219456 202 18201437051285434096

15775835 57 18188196629205645869

16945 1 18412260605955499448

18186145 218 18340765927727844237

18534176 82 18410015476611094844

20201158 50 18131631179778056548

20645476 183 17385732386777877066

21501502 16 18120926467466413880

21930827 45 18337093674691256305

22802520 49 18342466927971135998

23402539 116 18269252630663609652

23559900 14 18341610400814869042

2748010 2 18198345246015446160

276578 36 17968371243594307913

5084963 1 17752199496330258876

5337951 7 18201994439013698376

6333449 129 18339635754270051895

81228 2 18116716420490481563

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.38

1.83

1.23

1

0.73

-0.04

-1.22

-1.52

0.87

0.28

-0.42

0.2

0.68

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

538.154

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

141.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

2

3

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

1