66025960

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

8

8

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

2

3

3

3

3

4

4

4

5

5

6

6

6

7

7

7

9

9

9

10

10

10

11

11

11

8

27

8

4

5

6

8

5

12

13

14

15

7

16

17

9

10

18

11

19

20

21

22

23

24

25

26

1

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

7

6

9

10

18

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

-2.5502

-1.0355

-1.0176

-2.025

-1.0728

0.1575

1.4258

-1.5175

1.9544

2.5123

3.1684

-3.0681

-1.8781

-0.3049

-1.4796

-0.1561

0.4009

1.1734

1.1734

2.1699

2.8986

3.3511

2.1158

3.012

3.3989

4.0519

-2.8769

-0.9697

-1.8618

0.4749

1.5378

1.0555

0.8982

0.0514

-0.905

0.0453

0.4773

-0.8038

1.2653

2.5377

1.7493

0.4533

0.8248

1.9549

-0.9874

-0.3308

1.0736

1.4731

-0.2254

0.5082

-1.8273

-0.8538

-0.396

-1.8876

-1.0124

0.4496

0.0418

0.3696

1.4243

-0.8277

-0.6099

-0.1378

0.8377

-1.6036

1.0684

0.4817

-0.0219

1.7455

2.2285

-1.8771

-0.6537

-0.8624

1.5063

1.1524

-1.3614

-1.6094

-2.6244

0.7129

2.1379

0.5682

-1.1264

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03EF79E800000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

18.2243

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

25.427

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17346595326205810924

12423570 1 7884172243106905125

12716758 59 17774449252305725649

12932741 1 16845017822872207156

12932764 1 18187940468803413180

13024252 1 14201679697958517265

137420 1 9938701889915834625

15310529 11 16733269057319786471

16945 1 17988365875509632245

20645464 45 17489023756323605760

20653085 51 16443331066753866047

20711978 78 16588606226659531768

20711985 344 18200328687640474637

21040471 1 18127425444517123061

21922407 69 18114473360877227608

21930827 45 17702403778660381849

23419403 2 17409877735455234861

23552423 10 17827087504013027325

369184 2 18130495362454188848

5084963 1 18260536801884441754

54338 74 18410853287075494909

81228 2 18060427923560326865

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

214.64

4.07

1.49

1.42

2.15

0.37

-0.01

0.46

-0.11

-0.72

-0.04

0.46

-0.2

-1.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

416.98

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

131.7

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

23

49

32

31

45

35

19

37

13

44

27

47

38

20

42

28

10

25

39

40

46

48

34

36

21

18

29

41

50

43

12

22

7

16

5

24

33

26

17

14

15

6

9

4

30

2

11

8

3

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

12

1 -0.65

12 0.1

13 0.1

14 0.1

15 0.1

2 -0.57

27 0.5

3 -0.09

4 -0.2

5 -0.2

6 0.09

8 0.72

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

5

1 1 acceptor

1 10 hydrophobe

1 11 hydrophobe

1 2 acceptor

3 1 2 8 anion

11

1

0

1

0

0

0

0

1

1