69098690

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

17

7

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

4

5

6

6

6

7

7

7

8

8

10

10

11

11

12

5

11

9

5

6

7

9

8

13

14

15

16

17

18

10

19

12

20

12

21

1

2

1

3

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

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

4.2505

0.5403

-2.9181

-1.6798

-0.1587

-2.1874

-2.108

0.4148

-2.3739

1.7942

1.8787

2.5474

-1.7418

-3.2774

-1.9385

-1.5885

-3.1864

-1.8995

-0.1702

2.269

2.4095

-0.2474

1.1872

-1.5534

0.3634

0.1756

1.7106

0.2953

-0.9921

-0.7136

-1.1307

1.0168

-0.1116

2.5583

1.7987

1.8203

1.0545

0.4651

-0.6811

-1.7916

-2.0375

1.8471

-0.2188

-0.4298

-1.1084

0.2335

0.1322

-0.3286

1.7157

0.609

-0.5201

0.5022

-0.5166

-0.0703

0.2051

-0.2418

-1.3915

2.3126

1.8257

2.1685

1.0502

0.8672

-0.9726

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

041E5CC200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.7306

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11769659 78 18131345298196912510

124424 183 16443055106673405664

12897270 3 18261946453174528055

12932764 1 18413111636751009136

13024252 1 17385731283477580257

14128692 85 18271236235407289231

14325111 11 18261115153933464852

14993402 34 18334853935499373982

15775835 57 18411422773826527561

16945 1 18114468941392595562

18186145 218 16008760082755237566

19026448 4 16917350321024440226

200 152 18408599292691601639

23402655 69 18115293463729530709

2748010 2 17971476195869906462

3248919 1 17312823766708684328

5084963 1 18342455979951720864

528886 8 18041279872395833960

8030462 33 18040433282759785172

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

238.86

5.56

1.46

1.07

3.8

0.14

0.27

-0.57

-0.77

-0.67

-0.28

-0.84

-0.17

-0.6

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

483.985

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

139.8

Conformer

RMSD

7

2012.05.21

0.4

Diverse Conformer

ID List

6

2012.05.21

1

4

2

3

6

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.18

10 -0.15

11 0.16

12 0.18

19 0.15

2 -0.62

20 0.15

21 0.15

3 -0.56

4 0.34

5 0.17

8 -0.15

9 0.36

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

1 3 acceptor

3 4 6 7 hydrophobe

6 2 5 8 10 11 12 rings

12

0

0

0

0

0

0

0

1

1