81531

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

28

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

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

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6

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8

8

8

9

9

9

2

3

4

5

6

10

7

8

11

9

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

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14

15

16

17

18

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28

-0.0861

-1.2908

1.0045

0.3076

-1.698

-2.4122

1.3667

2.2088

0.5995

-1.209

0.7347

1.1705

-0.4623

-2.7155

-1.6974

-1.0602

-2.2854

-3.3749

-2.5142

1.8057

2.2243

0.5727

1.9239

2.9368

2.7442

-0.0353

1.6621

0.366

-0.0486

-0.2002

-0.8567

1.3579

-1.6691

0.6502

-0.3796

-0.7791

1.9251

0.1187

-1.9174

1.5106

1.9549

-1.7655

-2.1427

-2.2514

1.7189

0.3775

0.5012

-1.2746

0.2926

-0.1628

-0.9698

-1.5511

0.1745

1.6685

1.9903

2.9994

-0.5846

0.2304

-0.0401

-0.6583

0.3044

-0.3579

1.3635

-0.973

0.7157

1.2709

-0.0183

-1.3157

-1.1599

0.702

-0.6841

0.9771

-0.1574

0.0909

-1.4393

1.8394

1.4272

2.0772

-2.014

-0.6955

-0.9252

1.5621

0.9564

0.6175

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00013E7B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

40.4345

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 11560105722192908866

137420 1 11568273105070167614

14128692 85 18191045545247740398

15310529 11 16226336906388422167

16945 1 18188496774093904060

18185500 45 17894909577260214034

20653091 64 18188492492159242049

20711978 78 18056762254735432151

21040471 1 18117833313782202543

23211744 25 17751096896789886518

23552333 60 17241894185643447490

23552423 10 17896605179120141207

24536 1 18201718504760863083

29004967 10 18202008719959240670

5084963 1 17759810629387494065

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

180.23

2.73

1.78

1.1

0.75

0.46

-0.17

-0.68

0.36

0.09

-0.18

-0.52

0

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

331.54

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

117.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.81

2 0.27

3 0.27

4 0.27

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

3

1 1 cation

3 2 5 6 hydrophobe

3 3 7 8 hydrophobe

9

0

0

0

0

0

0

0

1

1