7533

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

16

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

2

3

4

5

24

6

23

7

8

12

9

13

14

10

15

16

11

17

18

11

19

20

21

22

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

23

24

2.1745

2.2227

2.9676

2.4882

0.528

-0.4152

-0.9599

-1.5337

-1.9271

-2.4979

-3.0472

0.1088

-0.1498

-1.4947

-2.1022

-1.1102

-1.3848

-2.3603

-3.3281

-1.9903

-3.6832

-3.6832

0.1424

1.8898

0.0826

-1.5464

0.501

0.5824

0.4426

0.3767

-1.047

1.4019

-1.4185

1.0176

-0.393

0.6474

-1.7819

-1.1266

1.4913

2.3917

-1.5067

-2.4044

1.7326

1.0887

-0.4212

-0.6571

0.1476

-2.0111

0.135

0.0678

1.2762

-1.1911

0.4422

-0.7065

-0.8394

-0.5088

0.2846

0.6134

0.4266

-1.629

-0.8795

-1.7949

-1.4434

-0.2995

1.2332

0.0799

0.6412

1.5828

-0.4668

1.2789

1.3476

0.8712

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001D6D00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.9453

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18411420648033948377

12932764 1 17988925578230180214

13024252 1 15285350705021517421

14325111 11 18342459201430484817

15775835 57 18272091590897327290

16945 1 18410858797676485917

20645464 45 17704348883575780338

20653085 51 15410623540688638625

20871998 184 18200881789497845015

21028194 46 18200593571163743669

23235687 12 17748821908558423196

23552423 10 18113620053733265866

3248919 1 18259699003888303038

369184 2 17704065196791139023

5084963 1 18336268925043230377

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

207.64

4.79

1.45

1.03

1.63

0.25

0.03

-0.04

-1.1

-0.49

0.06

0.36

-0.12

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

391.093

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

129.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

4

7

5

2

8

3

9

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.02.08

8

1 1.62

2 -0.68

23 0.42

24 0.5

3 -0.65

4 -0.65

5 -0.91

6 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.02.08

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

4 1 2 3 4 anion

6 6 7 8 9 10 11 rings

11

0

0

0

0

0

0

0

1

1