59105129

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

5

5

5

6

6

7

7

8

9

10

10

12

12

12

9

22

11

4

8

17

12

18

6

7

8

9

13

10

14

15

11

11

16

19

20

21

1

1

2

1

1

1

1

1

1

1

2

2

1

2

1

1

1

1

1

1

1

1

5

6

7

8

3

15

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

-3.1231

-3.5843

2.6709

3.9155

0.2772

-0.8103

-0.0263

1.5535

-2.0903

-1.2926

-2.4221

4.9318

-0.5706

0.7644

1.7681

-1.5296

2.6008

4.0743

4.7839

4.9378

5.9196

-3.9551

1.7102

-1.0496

-0.1095

0.4997

0.2312

1.1968

-1.1904

0.6501

0.7989

-1.6253

-0.6573

-0.4549

2.2562

-1.9314

1.7167

-2.6828

-1.1092

0.7414

-0.756

-1.3495

0.0112

1.2059

-0.0615

-0.0183

0.0682

0.1748

0.0225

-0.0133

0.0438

0.0358

-0.0274

0.0306

-0.0062

-0.2491

-0.0287

0.0669

0.0102

0.0447

0.2121

1.1528

-1.2919

0.3834

-0.1785

-0.0662

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0385DF6900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

26.2354

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

26.842

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12032990 46 18338239374328923995

13024252 1 13406788930852412567

13690532 89 18335700567831588894

14325111 11 18410573968240724256

14577589 140 18060137665201598038

14993402 34 17822006531921337110

15219456 202 18059020483925417982

15775835 57 18260830345592705720

16945 1 18338234976720165267

1986462 14 18410577275465652236

20645464 45 18059863856556621333

20871998 184 18200316640241560823

23402539 116 18271518780216011279

23402655 69 18197199375276017005

23463225 33 18334292033591780290

23559900 14 18272086072850704528

2748010 2 18266747891852043799

43471831 8 18261386711477859226

6333449 129 18413668002472105741

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

225.25

7.21

1.53

0.59

8.85

0.04

0

0.24

0.33

-1.29

0.01

0.04

0.01

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

460.096

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

130.3

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

3

4

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.53

10 -0.14

11 0.54

12 0.27

13 0.15

14 0.15

15 0.15

16 0.15

17 0.4

18 0.36

2 -0.57

22 0.45

3 -0.51

4 -0.62

6 -0.15

7 -0.15

8 -0.05

9 0.09

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 donor

1 2 acceptor

1 3 donor

1 4 donor

6 5 6 7 9 10 11 rings

12

0

0

0

1

0

1

0

1

20