14896046

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

17

17

8

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

2

3

4

4

4

5

6

6

7

8

8

9

9

10

11

11

5

11

7

5

6

7

8

9

12

11

10

13

10

14

15

16

17

1

1

2

1

2

1

2

1

1

1

1

1

2

1

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

-0.0812

3.8082

1.7964

-0.1304

-0.854

-0.786

1.3112

-2.233

-2.165

-2.8885

2.2223

-0.2383

-2.8115

-2.6757

-3.9622

1.7713

2.3723

-2.501

0.2137

-0.4939

0.2008

-0.9598

1.4297

0.178

-0.8912

1.498

0.3376

0.9881

2.3431

-1.7862

2.4547

0.3911

1.0727

1.9837

-0.2127

-0.7388

1.3126

0.1655

-0.1092

0.2416

0.382

-0.3079

0.0429

-0.2319

-0.544

0.4592

-0.5229

0.1031

-0.3864

-1.5364

-0.1183

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00E34BAE00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

29.3153

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18341896350298104672

12897270 3 18411701006103014268

13024252 1 15213298664165384549

14325111 11 18410858741710217716

14993402 34 18333729130424031181

15310529 11 17095793369683110901

15775835 57 18041000622270321868

16945 1 18342447132751633697

20201158 50 17632589240325687118

20645464 45 17702926141367820744

20645476 183 18113335344630402735

20653085 51 18115040700392824524

20871998 184 18128261288097466111

21040471 1 18341885269182267267

22802520 49 18129110085499237150

23235685 24 18412261714167864109

23402539 116 18343860026467910564

23463225 33 18191298278530341226

23552423 10 18193835934123984375

23559900 14 18202848747718392524

2748010 2 17908125926543972263

5084963 1 17989208152686857073

53812653 8 18408603664646380201

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

224.25

4.67

1.92

0.85

3.16

1.02

-0.11

-1.16

1.1

-0.69

0.09

0.4

0.04

-0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

446.234

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

134.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

17

12

14

3

9

6

13

16

4

11

5

10

2

15

7

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.18

10 -0.15

11 0.35

12 0.15

13 0.15

14 0.15

15 0.15

2 -0.29

3 -0.57

4 0.09

5 0.18

6 -0.15

7 0.42

8 -0.15

9 -0.15

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

2

1 3 acceptor

6 4 5 6 8 9 10 rings

11

0

0

0

0

0

0

0

1

2