59033965

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

8

8

8

9

9

10

10

4

7

5

20

7

9

11

12

6

8

7

13

14

15

16

10

17

18

19

1

1

1

1

2

1

1

1

2

1

1

1

1

1

1

2

1

1

1

5

2

8

6

7

13

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

-1.0022

2.9658

0.3013

-2.1859

2.5596

1.2665

0.1686

3.6616

-3.3726

-4.3626

-2.2365

-2.1493

0.9859

4.344

3.2836

4.2317

-3.4275

-5.2003

-4.3569

2.1922

-0.3207

1.0236

1.5722

0.4841

-0.2904

-0.633

0.3629

-1.3053

-0.4108

-0.4825

1.0752

1.1646

-1.6786

-1.1181

-2.3283

-1.2428

-1.0345

-1.1527

0.1196

1.609

-0.1827

0.1633

0.0339

-0.1998

0.0444

-0.0618

-0.0605

0.0428

-0.338

0.5585

0.7223

-1.0582

-0.1536

-0.7924

-0.0534

0.9753

-1.2263

0.3989

1.4602

0.1554

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0384C96D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

12.506

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18273496779769068983

11062470 55 12319736964463149743

12032990 46 18408888408061749422

12932764 1 17203315715569959997

14252887 29 18201727223428845086

14325111 11 18410291406563350277

177051 138 18408603634708436950

190213 19 18113616789811036263

20281407 28 17894351077267236803

20645477 70 18339916035383504943

20871998 22 18057893446142437710

21293036 1 12685096990386883999

22485316 2 18334009501979255259

449060 62 18271245040502014488

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

188.19

7.57

1.19

0.64

3.49

0.21

-0.01

-2.46

-0.76

-0.73

-0.04

0.2

-0.04

0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

355.878

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

116

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

33

35

38

28

26

3

2

34

37

14

15

36

32

30

4

29

10

27

12

19

11

20

18

8

16

6

17

24

22

25

23

21

5

13

9

31

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.43

10 -0.3

13 0.15

17 0.15

18 0.15

19 0.15

2 -0.53

20 0.45

3 -0.57

4 0.42

5 -0.06

6 -0.14

7 0.71

8 0.14

9 -0.29

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

3

1 10 hydrophobe

1 2 donor

1 3 acceptor

10

0

0

0

1

1

0

0

1

5