11833813

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6

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0.4973

2.1177

1.5108

3.5019

2.2733

-3.5039

1.0407

-0.3593

-1.2837

-0.733

-2.5952

-2.0445

-2.9755

1.3977

4.2037

-3.0479

1.006

1.4749

-0.9453

-2.3594

-3.9956

1.5363

0.4128

2.16

4.1904

3.751

5.24

-3.8999

-2.2699

-2.733

-3.2643

0.2567

1.6446

0.7037

-0.805

1.2674

-0.2121

-0.5318

0.5078

-1.8214

0.2546

-2.0744

-1.0364

2.7854

-0.2375

2.5627

0.586

-1.0505

1.4893

-3.0738

-1.2394

2.5489

3.235

3.5099

-1.2235

-0.2928

0.0941

3.2447

2.9343

2.5823

0.1293

-0.4383

-1.0084

0.2721

-1.4893

-0.0089

0.9025

0.463

0.429

0.0988

0.0265

-0.3035

-0.3397

-0.1764

1.0649

0.3784

1.6535

1.4558

0.7378

-0.5929

-0.6542

0.88

-0.3224

-0.475

0.5927

2.0578

1.166

0.2888

-0.2971

1.4272

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B491D500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

41.5599

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10922523 26 18201729452400502671

10967382 1 18194121819947419697

13140716 1 18337959012249812353

14178342 30 18411132511315171963

14614273 12 18261100855955688295

15442244 35 18335697282466561096

15775835 57 18040435507489671060

15852999 172 17989490727592336198

16945 1 18410019865872784723

17041 49 18261107491580134904

17134986 127 18337394821024604957

17357990 137 17895207600909219342

1741750 31 18271526382176197873

1813 80 16951121747916099258

18186145 218 17987533540616903002

192875 21 18267287906173449125

20510252 161 18271248338793817851

20600515 1 18413108330127883740

20645477 56 18343867705948576401

20671657 1 18051133588556937923

21501502 16 18193841663388856740

21524375 3 18259702289955152299

2334 1 18121504815141160049

23402539 116 18342726412994755348

23557571 272 17846501473402811497

23559900 14 18059859425026246898

23598291 2 18041840735390736294

2748010 2 17686056093913309013

305870 269 18336826385928539027

58051976 378 18413103953524118959

6992083 37 18186515535887403140

7364860 26 18125718985164656882

74978 22 18189898806391555874

7832392 63 18339084761532040973

81228 2 17909834576135334619

9981440 41 17178836446688594920

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

315.59

5.86

3.3

0.96

1.67

0.42

0.1

-2.21

-0.63

-0.93

0.13

0.62

0.02

-0.49

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

609.577

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

196.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

36

8

6

26

3

27

10

37

11

22

15

32

4

2

33

20

28

29

30

7

5

25

38

9

23

12

40

17

19

39

24

16

21

34

35

18

31

13

14

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.11

10 0.11

11 0.08

12 -0.15

13 -0.15

14 0.28

15 0.28

16 0.28

19 0.15

2 1.24

20 0.15

21 0.15

3 -0.55

4 -0.55

5 -0.7

6 -0.36

7 0.14

8 -0.14

9 -0.15

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

4

1 1 hydrophobe

1 5 acceptor

1 6 acceptor

6 8 9 10 11 12 13 rings

16

0

0

0

0

0

0

0

1

1