24804688

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

6

7

7

8

8

8

9

9

10

10

10

7

9

11

20

11

12

21

12

7

8

17

10

13

9

11

14

15

16

12

18

19

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

6

10

13

3

1

8

6

9

11

14

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

-0.4002

3.9895

3.0383

-4.1478

-3.3764

0.5774

-0.6796

1.6566

1.3844

-1.8158

2.9395

-3.166

-0.9107

1.6992

1.6395

1.9236

0.6199

-1.7831

-1.738

4.8425

-5.0408

-1.6537

-0.4256

1.6046

0.8827

-0.7148

0.71

-0.0503

-0.2804

-1.3952

0.7075

0.4247

0.1905

-0.2557

-0.6576

-1.11

-2.313

1.3851

1.7597

0.6765

0.0187

0.568

-0.489

0.1961

-0.2155

-0.5521

0.8739

0.2654

0.3286

0.3838

-0.6157

-0.3434

0.0871

0.0807

1.3807

1.4143

-1.642

-0.3634

1.0277

-0.031

-1.4367

0.0032

-0.2954

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

017A7D5000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

12.6461

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.784

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18411702084102784788

10608611 8 18335417937561624605

11031198 65 17918279757227902742

11062470 55 17240202114631609889

11132069 177 18272080625909091530

11543360 7 14189287218265828736

12932764 1 16486966263738980065

13380535 76 18272368672212606726

13690532 89 18342176605931682942

13705890 14 12823297909727724348

14325111 11 18410855473160795745

14415576 193 18409732841640039844

14897335 6 18201714067970254950

15219456 202 18337115575056753915

15775835 57 18343863341955621079

170605 34 18408604764305882922

18175812 5 18186802482647148229

18186145 218 18130517352686659767

190213 19 17060339621529826629

20201158 50 18411137996294272939

20279233 1 18334018263865474475

20645477 70 18128532670249223471

21028194 46 18411420617921646080

23235685 24 18273491277794643362

23402539 116 18130495379855675548

23402655 69 18129369416189208717

23557571 272 17531247219365736181

81539 233 18335983086406510734

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

222.35

6.69

1.44

0.76

1.64

0.33

0.01

-1.85

0.14

-0.42

-0.26

0.24

0.08

0.25

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

433.096

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

134.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

38

14

37

10

35

34

15

12

16

27

5

28

29

4

23

19

2

31

18

9

36

24

20

7

8

25

21

11

33

30

6

17

22

3

13

26

32

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.46

10 0.06

11 0.66

12 0.66

17 0.36

2 -0.65

20 0.5

21 0.5

3 -0.57

4 -0.65

5 -0.57

6 -0.9

7 0.5

8 0.33

9 0.23

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 2 3 11 anion

3 4 5 12 anion

5 1 6 7 8 9 rings

12

2

1

1

0

0

0

0

1

1