5703389

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

17

16

16

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

2

2

2

2

3

3

6

7

7

8

8

9

10

10

10

11

11

12

12

13

4

5

7

10

9

13

14

8

14

9

15

11

16

17

18

12

19

13

20

1

2

2

1

1

1

1

3

2

1

1

1

2

1

1

1

1

1

2

1

7

2

14

8

9

15

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

4.5618

-1.2816

1.777

-0.8123

-0.5243

-4.0215

-1.5865

-0.5039

0.8307

-2.91

1.4867

2.8106

3.0992

-2.9258

-0.6266

-3.5406

-2.8104

-3.3336

1.0573

3.5114

0.4576

1.1469

-0.5442

1.4555

1.5631

-1.348

-0.5524

-1.3448

-0.8638

1.8328

-0.6119

-0.1405

-0.0565

-0.9936

-2.4228

1.4959

2.9203

1.5732

-0.7541

0.1217

-0.9473

0.0655

-1.1897

1.4026

-1.0992

-0.3584

-0.0427

0.0148

0.1903

-0.0926

1.362

1.1275

-0.2169

-0.2159

-0.0633

0.7324

-0.0343

-1.0647

2.346

1.9101

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005706DD00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.4179

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.315

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10498660 4 18409448046769751412

12186901 62 18273219676926576022

13380535 21 18127978511908993435

13764800 53 18200595783182690761

14614273 12 18264762178020491167

14993402 34 18187364367343464446

15219456 202 17632572725939173538

15775835 57 18114467760366539132

16945 1 18341036514782903467

17844478 74 17275386507947371746

18175812 5 17274821423374397671

18186145 218 16056592166852113078

18511873 20 11024112057284209310

200 152 17095235938657319442

20300324 65 18411708707401167900

20344682 1 17917999416207058494

20525323 117 18187083919095786051

20711983 171 18409167671578507246

20871999 31 18343022185685641765

21501502 16 18268430135678313250

22802520 49 17346041035222878640

228727 97 18260830418702088818

22926399 37 17385726949607613558

23236772 104 17967254191172330400

23402539 116 18411977000896848750

23419403 2 17832100113337257021

23532345 42 18338223989745318944

23557571 272 18130797758248201406

23559900 14 18129100014260162966

2748010 2 17987210366003442385

474 4 17169279337343489060

77492 1 17822006489013991970

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

280.96

6.57

1.67

1.22

2.16

0.48

0.2

0.06

-1.5

-1.61

-0.06

0.77

0.11

-0.43

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

551.525

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

168.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

3

4

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.12

10 0.11

11 -0.15

12 -0.15

13 0.16

14 0.49

15 0.15

19 0.15

2 1.21

20 0.15

3 -0.08

4 -0.65

5 -0.65

6 -0.56

7 0.05

8 -0.11

9 -0.01

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

4

1 4 acceptor

1 5 acceptor

1 6 acceptor

5 3 9 11 12 13 rings

14

0

0

0

1

1

0

0

1

1