70578601

1

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11

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13

14

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16

17

18

19

20

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28

29

30

31

35

16

8

8

8

8

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

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5

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9

9

10

10

10

11

11

13

13

14

14

14

15

15

15

17

17

17

9

8

11

12

13

30

16

31

16

8

10

12

9

18

12

13

11

16

19

14

15

17

20

21

22

23

24

25

26

27

28

29

1

1

1

2

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

2

7

9

18

1

1

9

1

12

8

13

2

1

10

7

16

11

19

2

1

13

4

9

17

20

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

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31

3.0981

0.0516

0.9068

3.4166

-3.3687

-2.6585

-0.2353

0.5703

1.814

-1.4228

-1.6627

0.8262

2.5609

-2.4859

-2.2919

-2.5268

3.4082

0.4491

-1.2098

1.9211

-2.5317

-2.0771

-3.5202

-2.399

-3.2923

-1.6966

4.2228

3.9059

2.8213

3.8908

-4.101

-1.1446

2.0178

-2.1452

1.5312

-1.3088

-1.5513

-0.5555

0.4698

-0.2316

-0.1535

1.3427

-1.225

0.6131

1.6179

2.0539

-1.0726

-0.2582

0.4527

-0.3203

1.1751

2.6909

1.1121

1.277

3.1301

1.6554

1.9226

-0.7733

0.378

-0.994

2.0454

-1.9104

1.5671

0.182

-0.9793

0.1105

-1.0068

1.1456

0.3394

1.0091

0.446

-0.3868

-0.0913

-0.1976

-0.5656

1.1744

-1.2907

0.0289

-1.4849

2.0963

-1.4518

-1.2494

1.3966

2.0562

1.0508

-1.112

-1.4949

-2.2017

-0.9675

-2.2278

-2.0389

-0.5649

-0.7538

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0434F1A900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

56.4026

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.727

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18338237042652513486

11132069 177 18410580608128496649

11206711 2 18409445903670371261

12138202 97 18263638464230838325

12423570 1 12508887650549246217

12932764 1 18114752533767317936

13140716 1 18339921524309316440

13296908 3 17846218839053969172

13299463 15 18343304755699502381

13380535 21 18198359363477970099

13538477 17 18261391079527618680

13764800 53 18130512933439840041

14178342 30 18129936763344934107

14614273 12 18335415751402029205

14787075 74 17322123667932069178

15775835 57 18114189588230326252

15852999 172 17836614488773386907

16945 1 17749959971754794576

17357779 13 18269826670517624879

17844478 74 18340219590580985459

18186145 218 18343026558289559132

19868273 325 18411984680161074125

20525323 117 18412545405489935947

21501502 16 18336543832930536595

21524375 3 17173761749496677205

22802520 49 18058464109761891196

2334 1 18411416241350159944

23402539 116 18200303450723743636

23419403 2 14539656584393030727

23557571 272 18060125544793085826

23559900 14 17987804004463369166

2748010 2 18342166795656783704

3248919 1 18130498622429422320

353137 74 18262520436767167772

74978 22 18116709617188204152

7615 1 17967807215630378000

8030462 33 18113056043149509474

81228 2 18409449155319349409

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

331.19

5.57

2.24

1.38

1.28

0.19

0.02

-0.26

-0.32

-1.01

-0.12

0.42

-0.11

-0.27

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

667.214

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

199.8

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

3

4

2

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.22

10 0.36

11 0.23

12 0.58

13 0.28

16 0.66

2 -0.45

3 -0.57

30 0.4

31 0.5

4 -0.68

5 -0.65

6 -0.57

7 -0.59

8 0.44

9 0.27

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 hydrophobe

1 3 acceptor

1 4 acceptor

1 4 donor

1 5 acceptor

1 6 acceptor

3 11 14 15 hydrophobe

3 5 6 16 anion

7 2 7 8 9 10 11 12 rings

17

4

3

1

0

0

0

0

1

1