70564320

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

8

8

6

6

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

1

2

3

3

3

3

4

4

4

5

5

6

6

8

8

8

9

9

10

10

11

11

12

12

13

13

14

7

28

7

4

5

6

7

8

15

16

9

10

13

17

18

19

20

11

21

12

22

14

23

14

24

26

27

25

1

1

2

1

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

3

4

5

6

7

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

-0.7295

-2.5149

-0.8359

-1.4788

0.7136

-1.2204

-1.4476

-3.0077

1.4144

1.4068

2.8086

2.8008

-1.411

3.5017

-1.1727

-1.1161

-1.327

-3.4109

-3.3464

-3.4518

0.8951

0.9135

3.3543

3.3414

4.5871

-1.6697

-1.3069

-1.1626

2.23

1.5736

-0.1316

-0.8043

-0.0898

-0.8361

1.2921

-0.8641

0.5677

-0.7096

0.6053

-0.6721

-2.1465

-0.0145

-0.2621

-1.8339

-0.1996

-1.3488

-1.4409

0.1314

1.0625

-1.2332

1.1184

-1.1543

0.0151

-2.5157

-2.8725

3.1097

-0.6209

0.5889

0.0043

-1.2569

-0.027

1.3122

0.0543

-1.2621

0.984

-1.0666

0.9555

-1.0953

1.5139

-0.0842

-2.1621

-1.3685

2.1912

-0.3695

-2.1298

-1.3503

1.8002

-1.8774

1.7419

-1.9046

-0.1067

2.5006

0.7166

-0.5944

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0434B9E000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

39.7056

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.509

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 17988937660405882470

13024252 1 18114185233022373823

13294875 104 17545294412118076512

13538477 17 17531541926693606160

15219456 202 17704064088694981380

15490181 7 17905038162632773989

15775835 57 18267304218491134337

15852999 172 17750216097750621946

16945 1 17967533458667797508

17844478 74 18270980040729441226

18534176 82 18261117399906026554

187816 3 18115008793059599239

200 152 15697708272652194143

20082192 1 17346599651533556478

20653085 51 17916871218344947721

21501502 16 18202276970778905476

21524375 3 17762624992713337833

21930827 45 18262813881817498842

22802520 49 18339376166589223378

23402539 116 18337091441271404159

23419403 2 17321248443775464575

23557571 272 17971201562886816202

23559900 14 17968645125770517784

25 1 17554341210712973048

25610 171 18335420200951185696

2748010 2 17973162021693392472

276578 36 17899147022180512257

3248919 1 18187366541066239134

369184 2 17131835365083763018

5084963 1 17346030181898641198

6333449 129 18131344181325905117

68419 9 17834358299904006259

69090 78 17917144997130666925

74978 22 17676206888021565182

8030462 33 18333728005511877358

81228 2 18409167714322776745

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

276.37

4.69

1.74

1.49

2.36

0.46

0.15

-0.35

-0.64

-1.2

0.26

-0.41

-0.6

0.49

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

568.481

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

158.1

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

17

7

9

11

14

6

5

15

16

12

8

3

4

10

13

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.65

10 -0.15

11 -0.15

12 -0.15

13 -0.3

14 -0.15

17 0.15

2 -0.57

21 0.15

22 0.15

23 0.15

24 0.15

25 0.15

26 0.15

27 0.15

28 0.5

3 0.34

5 -0.14

6 -0.29

7 0.66

9 -0.15

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

6

1 1 acceptor

1 13 hydrophobe

1 2 acceptor

1 8 hydrophobe

3 1 2 7 anion

6 5 9 10 11 12 14 rings

14

1

0

1

0

0

0

0

1

1