59927800

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

-1

1

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

12

12

4

5

7

8

6

9

13

10

14

15

11

16

17

18

19

20

21

22

23

12

24

25

26

27

28

29

30

31

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

3

6

9

13

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

22

23

24

25

26

27

28

29

30

31

-2.2155

-3.1761

1.6614

0.1476

2.1225

-0.2746

1.8941

2.5985

-0.8338

1.9785

-1.6895

-2.2131

0.0675

1.5989

3.1825

0.3989

-0.1841

1.2884

2.9433

1.6607

2.3701

2.5192

3.649

-0.4212

-0.9796

2.5312

0.9305

2.3778

-1.866

-2.4468

-1.833

0.99

0.7364

-0.1939

-0.3645

1.3007

-1.8577

-0.7437

-0.973

0.394

2.044

-2.0798

0.7478

0.0527

1.8655

1.3432

-2.3717

-2.3643

-0.2131

-0.6268

-1.8102

-0.7602

-2.0556

-0.7122

1.3624

-0.1777

1.5539

2.1357

3.0588

-1.5349

-1.8108

-3.1447

-1.0686

0.9875

0.2637

-0.1803

0.2673

-0.3057

1.6899

-0.6918

0.7464

-1.0552

-0.8259

0.1727

-1.1918

1.0464

0.5543

-0.9991

0.6611

2.4316

1.9867

1.7623

-1.7413

-0.5459

-0.5179

1.0433

1.6717

-1.8611

-1.3533

-0.9533

-1.7573

-0.0863

-1.0415

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03926CF800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.921

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.299

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11680611 10 18262219110420220146

12423570 1 9638792497016915544

12932764 1 17894912906054767833

13380535 21 18268727158494170548

13380536 243 18338799988147015254

13380536 305 18340220595719253742

14251711 518 18187359947906467292

14614273 12 18050276261159920620

14993402 34 18339082566940941846

15219459 52 18341903952337542654

15775835 57 18263373627651892876

16945 1 18270107998938056250

20082192 1 18411411834634372014

20511035 2 17846775209075717582

20671657 1 18338812181612292716

207724 885 18340211765424976034

21040471 1 18202278087159386962

21501502 16 18270121339291159054

21524375 3 17901106644413016332

21930827 45 17846214500952617899

22802520 49 17417269726274060012

228727 97 17831294269755070046

23235685 24 18201440224965455635

23552423 10 18338513144361373342

2748010 2 18272369818979151310

3060560 45 18196085547783173967

3248919 1 18131057243050359047

353137 74 17830444338645131663

5084963 1 17917148277984384689

81228 2 18127679651021109355

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

235.22

4.16

2.09

1.26

1.18

0.28

0.26

-1.12

0.04

0.04

-0.66

-0.27

0

-0.73

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

438.699

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

148.4

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

64

66

69

37

70

54

93

84

48

73

51

87

12

53

91

85

41

78

60

23

79

45

29

43

86

88

77

2

4

97

59

33

96

47

18

26

83

72

49

95

67

55

65

62

90

32

89

50

92

13

30

76

94

3

36

17

39

11

9

22

61

14

31

74

44

80

68

46

10

42

63

82

15

6

40

21

71

19

38

27

98

28

35

7

81

34

58

5

8

57

75

24

25

56

16

52

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.9

12 0.91

2 -0.9

9 -0.11

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 10 hydrophobe

1 11 hydrophobe

1 2 acceptor

3 1 2 12 anion

3 3 7 8 hydrophobe

3 4 6 9 hydrophobe

5 3 4 5 6 9 hydrophobe

12

1

0

1

0

0

0

0

1

1