11105597

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27

8

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-0.6351

-2.5752

-0.3117

-1.4799

1.0231

-2.643

2.1581

-1.6576

-1.9906

3.4938

4.6181

-0.2492

-1.3631

1.2453

0.9749

-3.4274

-3.0556

2.2334

1.9414

-1.7721

-0.7947

-2.5487

3.7389

3.4193

4.4192

4.7401

5.5641

-1.0019

-2.2063

0.3828

1.1311

0.6876

0.2127

-0.1178

2.5426

-1.138

0.1661

-0.6588

0.5566

1.1701

1.758

0.4384

0.281

0.387

0.1282

-1.1906

2.5494

3.167

3.0077

1.2308

-0.0618

-1.7302

-0.4337

-0.4385

0.114

-0.1031

0.3125

-0.3071

-0.3446

0.0163

0.2889

0.2248

-0.0118

-0.3978

0.208

1.3946

-1.3988

-0.2657

-1.4123

-0.7417

1.0146

1.3551

0.2204

1.314

-0.0273

-0.2096

-0.3089

-1.4675

0.1038

1.2723

-0.2965

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00A9753D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.3971

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

12716758 59 18341608166371643696

12932764 1 17531240626585849884

13024252 1 14923948929437071493

14325111 11 18409730643201956732

18342897 69 18409728473831957250

20524608 308 18341895134553334620

20645464 45 18059861614552206676

20645477 56 18339928091325088360

20871998 184 18201441401897446695

20871998 22 18051409870849414715

21061003 4 16988848310424273170

23380061 127 18410007724363839544

23402539 116 18271516525416326581

23552423 10 18115306824845013965

23559900 14 18341886386512262672

2748010 2 18123456431169236453

573450 72 18261380106413587938

6333449 129 18340204094238942972

75552 356 18410575063436389732

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

6.38

1.96

0.66

8.91

0.22

-0.01

-1.45

0.04

-2.34

0.05

0.09

0.06

-0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

417.225

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

16

14

7

15

17

11

13

12

10

5

4

3

8

6

9

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

5

1 -0.43

2 -0.57

3 0.28

6 0.06

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 11 hydrophobe

1 2 acceptor

5 1 3 4 6 9 rings

11

2

2

0

0

0

0

0

1

2