70680593

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

1

1

8

6

9

11

14

3

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

-0.4004

3.9894

3.0385

-4.1478

-3.3763

0.5775

-0.6797

1.6566

1.3843

-1.8158

2.9396

-3.166

-0.9106

1.6993

1.6392

1.9233

0.6201

-1.7832

-1.7378

4.8424

-5.0408

1.6537

0.4261

-1.6048

-0.8826

0.7149

-0.7102

0.0501

0.2802

1.3954

-0.7077

-0.4247

-0.1904

0.2551

0.6571

1.1106

2.3132

-1.3855

-1.7599

-0.6766

-0.0182

-0.5679

0.4883

-0.1947

0.2145

0.5525

-0.8737

-0.2653

-0.3288

-0.3839

0.6151

0.3434

-0.0869

-0.0806

-1.381

-1.4146

1.6416

0.3625

-1.0274

0.031

1.4366

-0.0016

0.296

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0436801100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

12.6456

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

10130415 120 18342459244221856977

10219947 1 17846780706459386702

11062470 55 18259704501594109012

11543360 7 16878238535723299974

12032990 46 18412549799020050551

124424 183 18409724041557596087

12932764 1 18342735264795758527

13705890 14 17676209065522608786

14144814 61 18272655623140250698

14252887 29 17917441929541753558

14325111 11 18333731312309498359

14993402 34 17632293492782307044

15279308 132 18186519946808591763

18186145 218 17603864468610688759

18342897 14 18271813419135537169

190213 19 13984661451500867243

20201158 50 18411138030363932331

20281407 28 18410575084763351296

20645477 70 18339355266972874031

20871998 22 17988093187972537102

22485316 2 18409444795394780719

3248919 1 16343427292781026933

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

433.133

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

134.6

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

37

27

28

9

38

35

31

26

23

11

4

16

14

29

5

34

2

33

32

13

19

3

30

36

24

20

7

12

25

22

15

8

18

21

10

17

6

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