68769283

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

35

15

8

8

8

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

4

4

5

6

8

8

9

9

10

10

11

12

13

13

14

15

15

15

16

16

16

11

5

6

7

8

8

21

12

15

24

25

9

17

10

11

12

18

13

14

14

19

20

16

22

23

26

27

28

1

1

1

2

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

2

1

1

1

1

1

1

1

1

8

2

3

9

17

3

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

1.6298

2.8359

1.5479

-2.8954

2.0609

4.0642

3.2302

1.7459

0.4278

-0.623

0.2318

-1.8698

-1.015

-2.0657

-4.2165

-5.0891

2.282

-0.4929

-1.1844

-3.0115

2.4245

-4.615

-4.2388

2.4562

4.8225

-4.6941

-5.1047

-6.1146

3.0083

-0.7285

-1.305

-0.9058

-2.0053

-1.4034

0.3181

-0.1614

0.3891

-0.505

1.7546

-0.0338

2.226

1.3318

-0.418

-1.5617

0.5508

-1.5748

3.286

1.7367

-1.6082

-0.0058

0.3525

-2.4748

-1.7649

-1.9923

-2.366

-1.2252

-0.4642

0.4613

-1.679

0.4098

1.0812

-0.3447

1.4603

-0.8455

-0.4056

-0.201

-0.199

0.2101

0.2123

0.4168

0.1793

-0.2919

-1.4776

-0.343

0.3843

0.7646

-1.971

1.1128

-0.6016

1.8463

0.1616

-1.2181

0.4511

-0.4684

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0419560300000005

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

8.215

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.713

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10989021 7 18410577305362033829

11578080 2 17458893882217098332

11806522 49 18408888463911999156

12553582 1 18263381255888136155

12644460 14 18265349476011956625

13083527 12 18337379547746548657

14115302 16 17531256083825131475

14178342 30 17986405399153694529

14252887 29 18201729461170070875

16945 1 18122356683139190557

17834072 14 18339067233976461685

18186145 218 17531526581434704001

20369508 70 18260261992971352555

20559304 39 18410860987967693980

20645477 70 18339364196895307735

20671657 53 18334295362112248525

20871998 184 18129095628349019341

20871998 22 18343310236309900335

21296965 67 18410290298577949341

21501502 16 18339938077345766537

21501925 9 18412823620702662849

23388829 49 18271514390295223861

23402539 116 18340763750100154519

23419403 2 18122591020850061485

23532345 42 18411411804696299104

23557571 272 18271810051464367609

23559900 14 18126852586190058502

251288 83 18272928349411127698

25147074 1 18268733700099329105

2748010 2 18055925285699747213

3071541 37 18119255209903204829

31174 14 17917136278120255168

5902787 121 18335986458229923747

7364860 26 18340492282518763980

81228 2 18122924044129422561

81539 233 17900264400782939036

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

309.72

7.19

2.65

1.03

7.24

1.71

0.06

-4.74

-0.47

-1.5

0.11

-0.74

-0.27

-0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

605.682

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

190.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

5

7

28

31

40

19

20

41

15

29

27

24

23

42

10

30

39

21

25

18

35

4

44

37

8

17

43

34

32

22

26

12

33

2

16

38

6

36

14

11

1

13

3

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.11

10 -0.15

11 0.11

12 0.08

13 -0.15

14 -0.15

15 0.28

18 0.15

19 0.15

2 1.24

20 0.15

21 0.4

24 0.5

25 0.5

3 -0.68

4 -0.36

5 -0.77

6 -0.77

7 -0.7

8 0.42

9 -0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 hydrophobe

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 acceptor

4 2 5 6 7 anion

6 9 10 11 12 13 14 rings

16

1

0

1

0

0

0

0

1

1