445569

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

30

8

8

8

8

8

8

8

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

7

7

8

9

9

9

10

10

11

11

12

12

12

13

14

14

15

15

9

13

10

25

11

26

13

27

14

28

15

29

16

30

16

10

14

17

11

18

12

19

13

20

21

16

15

22

23

24

1

1

1

1

1

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

9

1

10

14

17

1

1

10

2

9

11

18

1

1

11

3

10

12

19

1

1

13

1

12

4

16

2

1

14

5

9

15

22

1

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

24

25

26

27

28

29

30

-0.0034

0.5885

-1.343

-1.4882

3.2524

4.0064

-3.4574

-1.7249

0.9246

0.5083

-0.9195

-1.8805

-1.3377

2.3064

2.7262

-2.1582

0.9271

1.1859

-0.9397

-2.0315

-2.8615

2.3351

2.0307

2.8057

0.1108

-0.7101

-1.3152

4.0893

4.6575

-4.0126

0.6906

-1.8223

-3.2413

0.8076

-0.8515

1.7908

1.4609

2.3538

-0.2744

-1.69

-1.9764

-0.8796

0.5061

0.1023

1.4816

1.5418

-0.2191

-2.4418

-2.0268

-0.9679

-1.0585

0.0859

2.2585

1.5207

-1.0767

-3.9075

1.7565

-0.6972

1.2183

2.1327

-0.1284

-1.4561

-0.0604

1.7147

0.3415

-0.1886

0.0096

-1.1723

0.3857

-0.0353

0.4337

-0.0262

0.3345

-0.1361

0.3521

-0.3685

1.4829

0.3835

1.5294

-1.1104

0.4321

-1.2323

0.022

1.4438

-1.8569

0.2574

1.8382

-0.1281

0.251

-0.4404

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006CC8100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

35.0079

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

76.258

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18121214286125424199

10871710 139 17539706002531138604

12423570 1 13299754042057439403

13024252 1 16589137406465531995

13380535 76 18341890749428882479

14614273 12 18340490066025021191

14648413 74 17470159263717545725

14817 1 16663219124343592331

15490181 7 18334861567324066490

15490181 8 18058180439993705570

15775835 57 18408888447033122120

15852999 172 18200019651811191774

16945 1 18265325299414057563

18186145 218 18271244894029917240

20510252 161 18270122434265077219

20871998 184 18269000958338228847

21028194 46 18341328911977297464

21296965 12 18411138043322518524

21501502 16 18410287047430183106

21524375 3 18340759356200605602

21947302 44 18058457504039048830

220403 375 18337101281052112982

23402539 116 18267293408517633367

23419403 2 16842182380005377515

23557571 272 18126016098465003910

23559900 14 18272653412487666014

25 1 18198904716839876236

2748010 2 18264787488210207167

58051976 378 18196641913741913597

69090 78 18336257981508881681

7364860 26 17761206614302549983

81228 2 18192429899106671539

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

282.32

4.76

2.85

0.96

3.65

1.14

-0.04

-3.03

-0.07

-1.22

0.53

-0.26

-0.09

0.27

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

575.574

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

161.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

21

13

17

10

8

18

2

19

12

4

14

20

16

15

11

3

6

9

5

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.56

10 0.28

11 0.28

13 0.62

14 0.28

15 0.28

16 0.66

2 -0.68

25 0.4

26 0.4

27 0.4

28 0.4

29 0.4

3 -0.68

30 0.5

4 -0.68

5 -0.68

6 -0.68

7 -0.65

8 -0.57

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

15

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 6 donor

1 7 acceptor

1 8 acceptor

3 7 8 16 anion

6 1 9 10 11 12 13 rings

16

5

5

0

0

0

0

0

1

1