71312948

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30

8

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

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13

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12

8

24

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27

14

9

14

23

9

10

16

12

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11

18

13

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22

15

28

29

30

1

1

1

1

1

1

1

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8

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16

2

1

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17

1

1

10

3

8

11

18

1

1

11

1

10

13

19

1

1

12

1

4

9

20

3

1

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5

10

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1.3436

-1.1395

1.6699

-0.2306

3.9523

-3.5488

-1.4806

-0.138

-0.756

1.0197

2.0133

0.3482

3.088

-2.8168

-3.3247

0.2349

-1.4863

0.6258

2.5166

0.8226

2.6407

3.6753

-0.9624

-1.8407

2.0527

0.3602

4.6256

-2.6952

-4.3489

-3.3132

-1.1629

2.1265

2.509

-2.5887

-1.0231

0.3284

-0.4929

1.1575

-0.2429

1.256

0.1026

-1.2867

0.0683

-0.1825

-0.5686

1.3944

-0.322

1.2521

0.197

-1.1469

-0.0862

0.9914

-0.871

2.0381

2.5108

-3.1678

-1.0278

-0.1225

-0.2076

-1.6573

-0.0277

-0.5501

-0.0483

-1.0379

0.7656

-0.3005

0.3806

-0.8484

-0.8512

0.1509

-0.0591

-1.0465

1.0232

0.5431

1.9064

-1.8534

-1.6662

1.174

-1.031

-2.0264

2.0109

1.0322

1.1688

-1.2181

-0.9422

-1.5486

1.4671

2.6817

2.0345

2.008

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0440263400000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

29.2362

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

60.959

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18341895181761129450

11086676 242 18335423486733055280

11132069 177 18272929418747285934

11471102 22 18336838553839543795

11680611 10 18050289459563006550

11769659 78 16153423960854847402

12202030 40 15937509619781753122

12251169 10 18411420647828324219

12423570 1 9362491581007277574

124424 183 17967245386874443351

13172582 1 18342170089938553454

14617773 55 17698708539117542822

15309172 13 18343863311933216766

15502708 68 18130793308789072879

16945 1 18412832386356283287

20511035 2 18117288162009680165

20871998 184 18266728104837438844

21029758 27 18261112959316102532

21061003 4 18343017749058349544

228727 97 11097845260040885846

23402539 116 18335127680051715293

2748010 2 18125435302890682918

3250762 1 17549545102369160734

449060 23 13984659248040414794

568465 68 18343585126874964601

81228 2 17828781542494789901

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

268.5

5.2

2.06

1.27

0.6

0.33

-0.33

-0.74

-3.02

-0.64

0.66

0.56

-0.35

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

535.797

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

155.7

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

6

10

13

8

4

7

9

3

11

12

2

5

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

20

1 -0.56

10 0.28

11 0.28

12 0.56

13 0.28

14 0.57

15 0.06

2 -0.68

23 0.37

24 0.4

25 0.4

26 0.4

27 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 -0.73

8 0.28

9 0.3

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 donor

6 1 8 9 10 11 12 rings

15

5

4

1

0

0

0

6

1

2