60193051

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35

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11

26

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8

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26

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1

9

6

12

8

27

2

1

10

6

13

8

28

2

1

2

5

10

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2

3

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-3.3887

3.4319

-2.7072

-4.7797

-2.7511

-2.4467

-0.4425

-0.6942

-2.1767

-0.9709

0.3958

-2.9863

-0.6776

1.7476

-0.0027

-3.1381

2.701

2.1837

0.9507

2.3025

2.5015

2.2876

2.9233

2.7094

3.0273

-0.5108

-2.4111

-0.575

-2.7505

-4.0593

-1.0387

-3.749

-3.4624

-2.0877

-3.2465

3.7594

0.6414

3.0448

2.4253

2.078

3.1705

2.797

-1.6662

-3.9849

2.3353

-1.2724

-2.2171

-0.3525

0.3593

0.5534

0.9385

-0.4352

1.639

1.073

0.0057

1.3046

2.969

-2.797

2.3003

-0.0682

3.9647

3.6303

-0.5778

-0.8818

-1.9008

-2.2048

-2.7144

0.0189

1.7528

-1.4364

0.2972

1.0488

3.279

-3.6824

-2.3248

-3.0863

2.3977

2.0584

5.0009

4.4057

0.0427

-0.4966

-2.2981

-2.8365

0.0943

0.5823

2.1119

0.0954

1.269

-0.4766

-3.1952

0.3754

0.2519

-0.768

0.1382

1.519

-2.1154

0.059

0.0041

-1.2493

-0.1541

0.1952

-0.2093

-0.2884

1.4543

-0.933

1.585

-0.8023

0.4567

1.3216

-0.4475

-0.5628

2.2534

1.3058

0.0749

-1.0577

-2.1786

-1.2988

2.9186

-0.2185

-0.31

-0.4536

2.3441

-1.9266

2.565

-1.6813

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0396791B00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

65.2661

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.615

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10064457 181 17326895582645754628

10090160 65 17834391602975048013

11421498 54 17628658619089099043

11578080 2 17822284669592999685

12156800 1 14509139269759835610

12553582 1 18265621970227706498

12633257 1 18124323705103733299

12714826 92 17315356925387445646

12788726 201 17759266002307707554

13140716 1 18270680840201069568

13533116 47 18335145340915460643

13583140 156 18120941861393749575

14022347 108 17836960826319932158

14178342 30 18342734160942256224

14223421 5 18264772232438814605

14787075 74 17188133929781035695

14844126 61 17468747503783121490

14856354 85 18194689168523313758

14863182 85 17466242137405435955

15422964 175 18338220592764005722

16945 1 18124880049244797252

17134984 74 17260158513091958367

17138139 8 16402231639719772239

17818456 19 17988935427302392481

19591789 44 17472982186606631786

20600515 1 17912655604933579160

20645477 70 18193267718630322663

21421861 104 18268160910280367771

21731516 1 18261959522754683130

229495 10 18121756556196567813

23559900 14 18338227267121915883

23598288 3 17684102287625965344

23728640 28 17183611101606492170

25222932 49 17552646163990770615

2748010 2 16902443970708129828

3797600 57 17628645450661385419

4409770 3 17541943083380733940

484985 159 17323504203460047026

5265222 85 16682603184246745862

59755656 520 17545310243605439100

7097593 13 18341339937227035281

81228 2 17764276498154632024

8272917 22 18195814183296653741

90316 7 18051418365978390440

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

483.49

6.41

4.71

1.8

5.05

0.38

0.74

-3.95

-1.42

-4.08

-0.67

0.68

-0.11

-1.64

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1027.648

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

272.5

Conformer

RMSD

7

2012.05.21

0.8

Diverse Conformer

ID List

6

2012.05.21

2

12

9

11

13

1

6

10

8

7

3

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

32

1 1.33

10 0.49

11 -0.11

12 0.28

13 0.38

15 -0.15

16 0.11

17 -0.15

19 -0.15

2 -0.19

20 -0.15

21 -0.15

22 -0.15

23 -0.15

24 -0.15

25 0.19

3 -0.68

31 0.15

35 0.4

36 0.15

37 0.15

38 0.15

39 0.15

4 -0.65

40 0.15

41 0.15

42 0.15

5 -0.65

6 -0.75

7 -0.56

8 0.11

9 0.31

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 7 acceptor

4 6 8 9 10 rings

6 11 14 15 17 19 20 rings

6 18 21 22 23 24 25 rings

25

3

3

0

0

0

0

0

1

1