46779887

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

9

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

2

2

3

3

4

4

5

5

6

7

7

7

8

8

8

9

9

10

10

11

11

12

13

13

14

15

15

15

10

11

12

9

24

12

25

13

26

14

8

14

23

9

12

16

10

17

11

18

13

19

20

21

22

15

27

28

29

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

7

9

12

16

1

1

9

3

10

8

17

2

1

10

1

9

11

18

1

1

11

2

10

13

19

3

1

12

2

8

4

20

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

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29

2.1495

0.9575

-0.6163

0.4383

3.5291

-3.5694

-1.6545

-0.8534

0.1033

1.2278

1.9078

-0.073

2.9387

-2.9462

-3.5393

-1.5444

0.5434

0.8487

2.4251

-0.7477

2.4639

3.7222

-1.2225

-1.3261

0.5326

4.1802

-3.0777

-4.6168

-3.3706

2.1396

-1.2586

2.5766

-1.1023

-1.7723

-0.795

0.0942

0.2066

1.4023

1.1444

-0.192

-1.092

-0.5225

-0.3989

-0.4303

0.3731

1.5929

1.1901

-0.1571

-1.9507

-0.6142

0.2402

0.3292

2.6984

-2.0333

-1.9624

-1.237

-0.605

0.5235

0.217

0.0207

-0.2879

-2.2896

0.8188

-0.5008

0.4788

-0.7226

-0.6501

0.3455

0.0563

-0.959

1.1286

0.4806

1.8638

-1.5591

-1.6366

1.3724

-0.9112

-0.8642

2.1112

1.1751

1.3676

-0.9412

-2.5531

1.5155

2.4396

1.7982

2.3721

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2010.07.16

02C9CDEF00000003

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.7433

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.794

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18411420656666035509

10465860 71 14706928445195997947

11086676 242 18411426089588759672

11471102 22 18335703870513616873

12251169 10 18343301474460786339

12423570 1 14291709260513499772

124424 183 18114736054262399469

13571099 52 15195290823891609099

14817 1 10647875894330033477

15775835 57 17845384417129271017

16945 1 18341609304590620622

17357990 137 17632025254836884201

18186145 218 9943537331168762625

20645477 70 18188197793215869955

20653085 51 12534765219460303410

20671657 53 15864078641311002014

20871998 184 18127673955973063604

21524375 3 17477500058558513733

22112679 90 17843946264383227268

2748010 2 17841145550669542318

528862 383 18263357160873672528

549884 4 11314310593952263419

81228 2 17974864864963671789

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

267.09

5.18

1.92

1.46

2.3

1.15

0.32

-2.33

-2.87

-1.08

0.05

0.39

-0.56

-0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

534.609

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

156

Conformer

RMSD

7

2010.07.16

0.6

Diverse Conformer

ID List

6

2012.02.08

3

12

16

14

2

13

7

5

4

15

1

8

11

6

9

10

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.34

10 0.34

11 0.28

12 0.56

13 0.28

14 0.57

15 0.06

2 -0.56

23 0.37

24 0.4

25 0.4

26 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 -0.73

8 0.3

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 2 acceptor

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 2 8 9 10 11 12 rings

15

5

4

1

0

0

0

0

1

2