57110421

1

2

3

4

5

6

7

8

9

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11

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13

14

15

16

17

18

19

20

21

22

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26

27

28

29

30

31

32

33

8

8

8

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

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3

4

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9

9

11

11

11

12

12

13

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14

14

15

16

16

18

18

18

14

15

11

27

13

28

15

29

16

30

17

10

12

17

26

10

17

18

12

13

19

15

20

14

21

16

22

23

24

25

31

32

33

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

11

2

13

12

19

2

1

12

8

11

15

20

1

1

13

3

11

14

21

1

1

14

1

13

16

22

1

1

15

1

12

4

23

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

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25

26

27

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29

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31

32

33

-1.5859

-0.3708

-2.8599

-1.8008

-3.7708

2.4282

3.8697

0.9679

3.2189

2.9026

-1.1116

-0.1664

-1.8746

-2.5416

-0.9121

-3.1901

2.2194

4.5781

-1.8313

0.2208

-1.1966

-3.3244

-0.1976

-3.9696

-2.4413

0.8027

0.1

-3.4906

-1.9228

-4.1742

4.8276

4.6784

5.2686

0.0608

-0.7072

0.6361

-2.298

1.5511

-1.8821

2.4227

-0.2957

0.2667

1.655

-0.8295

-1.194

0.4636

0.3822

-1.1851

1.7044

-0.7191

-0.0318

-1.6431

-2.2028

1.3223

-0.388

-1.2998

1.9982

2.5008

0.683

-1.5462

-0.1013

-2.5201

2.4037

0.6012

-1.0788

0.1656

-1.2785

2.6213

2.1314

-1.1338

-1.9458

-0.5958

0.1557

0.2017

-0.2371

0.2058

1.4096

0.2603

1.1157

-0.2635

-1.0773

-0.6638

-0.2354

-0.6705

1.5677

0.4536

1.1754

-0.271

-1.9006

0.0456

-0.7295

0.4044

2.763

2.068

-2.0724

-2.182

-1.5274

-0.968

0.1549

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

03676F9500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

38.2065

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.952

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 14851894616595895619

11543360 7 18270946986882560717

11725454 13 17678161716695670629

12173636 292 17632307782291403587

122479 349 17895193281330167788

13024252 1 16950567722366531875

13583140 156 18259992552097607210

13764800 53 17313109626572853541

15295992 7 17822287929704843424

16945 1 18123194502362018659

18186145 218 18130514028561470214

18219364 16 18410302410280287552

20449540 30 18129379474142493341

20645476 183 17488757687226073047

20653085 51 18410289185991554663

20671657 53 14333109893420257837

20871999 31 15123503679765433161

21524375 3 17897154732922821397

23382010 3 17845069858035037023

27216 239 17970067966246001056

2748010 2 13625762006069044151

4028521 119 18408599253820923708

427121 178 16445608022444698297

74978 22 18130796646326724174

81228 2 16444207471736632307

90316 7 13551192177974105167

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

314.4

6.99

2.02

1.79

5.9

0.42

0.83

4.26

-1.74

0.34

-0.48

-1.83

-0.22

0.79

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

626.123

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

182.7

Conformer

RMSD

7

2012.02.08

0.8

Diverse Conformer

ID List

6

2012.02.08

1

17

16

22

4

20

12

19

24

26

23

7

2

15

13

5

10

9

11

18

8

25

14

3

6

21

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 -0.02

11 0.28

12 0.3

13 0.28

14 0.28

15 0.56

16 0.28

17 0.69

18 0.3

2 -0.68

26 0.37

27 0.4

28 0.4

29 0.4

3 -0.68

30 0.4

4 -0.68

5 -0.68

6 -0.57

7 -0.16

8 -0.73

9 -0.18

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

6.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

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 8 donor

6 1 11 12 13 14 15 rings

18

5

5

0

0

0

0

0

1

2