12306850

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8

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6

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24

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1

1

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1

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2

2

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1

9

10

14

12

18

2

1

10

1

11

9

15

2

1

11

10

13

19

20

1

1

12

9

17

21

24

1

1

13

4

16

11

22

2

1

15

5

10

17

27

1

1

16

2

14

13

28

2

1

18

6

23

9

31

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

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1.0163

-1.6571

2.9656

1.4771

1.5706

-1.7493

3.7509

-3.4684

-1.1327

0.4406

1.328

-1.5561

0.9536

-1.1497

0.366

-0.5811

-0.8148

-2.116

1.5464

2.8698

-3.0376

1.4823

-2.5044

-1.1422

-2.169

-0.564

0.1529

-0.4575

-1.4787

-0.4806

-3.0986

1.3734

1.0872

-3.5286

-3.5601

-3.1658

1.2861

1.0305

2.5695

1.2772

1.1272

1.7745

-2.4947

-1.3469

2.3954

0.3209

1.4779

-2.8562

-0.2636

-0.2422

2.0744

-0.5963

-0.8844

0.3591

-2.0345

1.662

0.4546

-2.1088

1.6113

-2.9361

0.0398

0.589

0.074

-2.3681

2.983

1.596

-2.2457

0.6486

0.2093

-1.8587

1.3247

-3.2179

-3.8649

-0.416

1.5925

-0.1171

-2.4185

-1.6348

-3.3516

-0.581

3.2557

2.9476

3.7974

2.1907

-3.07

-0.0252

-1.4403

-0.2517

1.6073

-1.988

0.7031

1.9841

-0.4911

1.1194

-0.4585

-0.1897

0.2183

-0.8658

-0.6734

-1.5435

0.7211

-0.712

0.1553

0.6587

1.7465

0.2767

-0.9746

-0.1289

0.5268

-1.8621

-1.9005

-2.4315

1.7615

0.3318

0.9814

-0.3207

0.5054

2.1408

2.4407

0.0021

-1.5967

-1.4407

-1.9722

0.8287

-0.0019

-0.8334

-2.5494

-0.2235

2.561

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00BBC9A200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

179.3034

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

71.935

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 18059568036383997171

10948715 1 18130227034430620849

10967382 1 18193833734815664959

11578080 2 16268032736571693432

12011746 2 18263085418366675333

12423570 1 18260546680135285629

12788726 201 17983024637343400921

13140716 1 17974844283074370226

13172582 1 18335130982264517072

13544592 271 16248253196618481026

14142880 1 18055601075824964472

14178342 30 18340468020153096074

144361 1 17678155286697169764

14617773 55 18126850631979847549

14790565 3 18265913366801339620

14817 1 17843381110890036754

15001771 113 17830734618373396782

15309172 13 18336544906651521321

15881359 60 17895743016112304693

16945 1 18264466456347271660

18981168 100 15553065400605152832

19591789 44 18123473773909847143

20510252 161 18197199558956855257

20511035 2 18046921372237392463

20600515 1 17398066893302788962

20739085 24 17690582791875265169

22112679 90 18054237789054874367

2334 1 17614273789962171758

23388829 49 18336816610830756695

23419403 2 17031340861467301367

23558518 356 18341329015035556513

23559900 14 17183064086320297708

2748010 2 17758388578632332717

427121 178 17987813907966948385

495365 180 17619892977718049293

5845 1 12181261025344139070

81228 2 18265881626511993243

90525 40 18261968413141871860

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

426.37

4.25

3.31

1.55

0.66

0.09

0.12

-0.15

0.33

-1.23

0.19

0.09

0.2

-0.97

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

929.339

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

227.6

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

21

1 -0.68

10 0.28

11 0.05

13 0.28

15 0.28

16 0.28

18 0.34

19 0.26

2 -0.43

20 0.67

23 0.66

3 -0.41

37 0.4

4 -0.68

41 0.4

42 0.4

43 0.4

5 -0.68

6 -0.68

7 -0.57

8 -0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

14

1 1 acceptor

1 1 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 6 donor

1 7 acceptor

1 8 acceptor

4 3 11 19 20 rings

5 9 10 12 15 17 rings

6 2 9 14 16 18 23 rings

6 9 10 11 13 14 16 rings

23

8

8

0

0

0

0

0

1

1