70467948

1

2

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9

10

11

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13

14

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16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

17

9

9

9

8

8

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

6

7

7

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11

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14

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13

16

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16

12

30

12

8

9

12

19

10

20

21

11

13

14

22

23

15

16

17

24

25

26

18

27

18

28

29

1

1

1

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

1

1

2

1

1

1

1

7

8

9

12

19

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

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30

1.0118

-2.7814

-0.7445

-1.1002

0.6437

2.5883

0.9268

1.9867

-0.3796

3.0419

-1.5524

1.4936

-0.4165

4.0113

-2.7621

-1.5423

-1.6261

-2.7989

0.7966

2.5294

1.4869

3.6032

2.5528

3.4856

4.544

4.7535

-3.6884

-1.6721

-3.7407

1.0157

-2.8438

2.2775

2.4192

2.0466

-0.1645

-0.8859

0.1848

0.0718

-0.5044

1.1807

0.2479

-0.3522

-1.8764

1.0919

-0.3718

1.7187

-2.4962

-1.7438

1.2528

-0.8764

0.1386

1.1195

2.1617

1.1895

0.1356

1.894

0.193

-3.5645

-2.2266

-0.5087

0.2936

0.0316

0.7791

-1.3276

-2.5786

-1.659

-0.2263

0.8909

0.1176

0.8265

0.183

-1.5345

0.366

1.9952

0.4966

-0.0787

0.6796

0.745

-0.4115

0.8796

1.8668

-0.1121

0.8487

2.9504

1.9915

1.9331

0.5533

0.8756

0.9891

-3.4185

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0433416C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

37.8699

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.43

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 17986107633091782226

12423570 1 9381245860969861438

13083527 12 17119724506687382071

13132413 78 17611464533473820692

13140716 1 17975985576855820707

13296909 8 17969201452235619368

13898156 1 17531260494682301830

14614273 12 18334285449285459801

14817 1 13957459404838310702

15219456 202 17988931071757063360

15852999 172 17825359943749538135

16945 1 18261967313941571371

17780758 139 17757224364234775752

19049666 15 18200323108678404282

20388701 513 18337672026376302123

20511035 2 17972892358220039851

20600515 1 18192714659917810945

21296965 12 17917134113519813648

21650355 55 18047738592670767762

22112679 90 17385448726026589028

22802520 49 18057904470906462502

2334 1 17615985730120377115

23402539 116 18055337296129642503

23419403 2 17774181040620541956

23526113 38 17628372475720632542

23557571 272 18341061812076726443

23559900 14 18339093648362708806

2748010 2 18190191083385271187

350125 39 17974583398539563363

5255222 1 18121519976206929419

77492 1 17168430462267815190

81228 2 18336282209682967403

84936 182 17401757532540677481

84936 31 16413821342732166228

90316 7 18191292982498042440

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

338.74

4.75

2.86

1.65

3.04

0.05

-0.93

0.72

2.6

-1.65

0.26

1.47

0.01

1.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

697.566

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

196.2

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

8

9

6

14

2

5

12

10

11

7

15

4

3

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.18

11 -0.14

12 0.66

13 0.18

15 -0.15

16 1.16

17 -0.15

18 -0.15

2 -0.34

27 0.15

28 0.15

29 0.15

3 -0.34

30 0.5

4 -0.34

5 -0.65

6 -0.57

7 0.2

9 -0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 14 hydrophobe

1 5 acceptor

1 6 acceptor

3 5 6 12 anion

6 9 11 13 15 17 18 rings

18

1

0

1

0

0

0

0

1

1