70966

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

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

3

4

4

4

5

5

6

6

7

8

8

9

10

11

11

11

7

11

9

22

6

17

18

5

6

8

7

12

13

14

9

10

15

10

16

19

20

21

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

2

1

1

1

1

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

2.0585

2.5326

-3.3929

-1.3345

-0.2719

-2.7253

1.0288

-1.0963

1.2669

0.2043

1.7299

-0.5177

-3.3085

-2.7161

-1.9157

0.3756

-3.4309

-2.8751

1.3034

1.0897

2.6669

2.5048

-1.2232

1.5095

-0.6579

0.0933

-0.8064

-0.4108

-0.3347

1.4646

1.0365

1.9362

-2.6071

-1.8603

0.3084

-1.3308

2.176

3.007

0.1947

-1.3418

-2.849

-2.9334

-3.1676

2.4808

0.0651

0.2497

0.7877

-0.2769

-0.1921

-0.4652

-0.0151

-0.1846

0.0772

-0.0074

-0.0385

-0.2683

-1.0528

-1.062

-0.2475

0.0633

1.3448

1.3377

-1.018

0.7883

0.0462

0.2916

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001153600000005

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.4532

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.371

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 17823126998689522501

161256 15 18411704261783072804

16945 1 18339354283509466669

193761 8 18267300920061953908

20201158 50 18261388996595061083

20645477 70 18410845565310028495

20871998 184 17697024851908396774

20871998 22 18270124482996489390

21040471 1 17618217746787319100

23552423 10 18262801757103742564

241688 4 18192429662799100088

2748010 2 18338506431111017148

29004967 10 18334293218802306953

528862 383 18337101358319274330

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

209.66

3.79

2.33

0.68

2.04

0.32

0.01

1.35

0.48

-1.55

0.04

0.24

0.05

0.22

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

432.198

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

121.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

5

3

10

7

6

4

11

8

9

12

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.36

10 -0.15

11 0.28

12 0.15

15 0.15

16 0.15

17 0.36

18 0.36

2 -0.53

22 0.45

3 -0.99

4 -0.14

5 -0.15

6 0.41

7 0.08

8 -0.15

9 0.08

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 donor

1 3 cation

1 3 donor

6 4 5 7 8 9 10 rings

11

0

0

0

0

0

0

0

1

3