5426506

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

16

9

8

8

7

7

6

6

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

5

6

6

6

7

7

7

9

9

9

12

12

13

13

14

14

15

15

16

16

17

18

18

19

20

20

10

17

8

11

8

9

10

10

11

24

8

11

12

14

21

22

13

23

15

16

20

25

17

26

18

27

19

19

28

29

30

31

2

1

2

2

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

2

1

2

1

1

1

1

1

7

8

11

12

13

23

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

22

23

24

25

26

27

28

29

30

31

4.6782

-4.5852

-0.2391

1.0796

2.0153

2.6185

0.3177

0.6459

2.4144

3.0311

1.3394

-0.9602

-2.0985

2.7332

-2.8099

-2.4421

-3.8899

-3.5221

-4.2459

3.9197

1.5725

3.2332

-1.2401

3.3535

1.9488

-2.543

-1.8862

-3.7993

-5.0867

4.0879

4.7364

0.3044

-0.7067

-1.0399

3.4677

-0.4335

1.8403

1.2307

-0.1859

-1.8105

0.5481

2.2967

1.5627

0.6319

-2.5305

0.4044

-0.0027

-0.4782

-0.8853

-1.1231

-3.0905

-2.3241

-1.8431

2.5886

2.5417

-2.6102

0.9006

0.174

-1.3876

-1.8104

-3.604

-3.0567

-0.652

-1.9089

-0.2479

0.4392

-0.4348

-0.0795

0.1127

-0.2035

-0.7523

-0.3831

0.1801

0.3485

0.3655

0.5155

-0.803

1.5499

-0.7869

1.5661

0.3976

0.7768

-1.232

-1.4766

0.5781

-0.0439

1.2642

-1.7323

2.467

2.4883

0.4099

1.7173

0.0646

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0052CD4A00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

55.978

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

35.522

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10366900 7 18188501283820042921

11796584 16 17168136828307398514

12236239 1 17417541310415750585

12363563 72 18337957761945174706

12553582 1 18269006288218842686

13083527 12 18265037060633872058

13134695 92 18410290302572353492

13140716 1 18052541268246019528

13544653 18 18335707100471460982

13862211 1 18413672409741528422

14576447 43 18343295998292984174

14848160 33 18409169891665571291

15375462 189 18272660051272657888

16945 1 18340211889667947216

18222031 100 18059287678246717198

200 152 18202284736254031693

20645477 70 18264204880117593129

21033650 10 15357978893611509975

21452121 199 18337100151971411280

2255824 54 18199194064665895708

23184049 29 18121506743787080834

2334 1 18340215076723487424

23526113 38 18186793660726449377

23557571 272 17167862006641054869

23559900 14 17749388152651670062

23596394 208 18187362129602095814

2748010 2 18269557130986419868

58807428 26 18055054726495343832

59682541 52 18265591304831042503

77492 1 17346048882455455337

81228 2 17620765981043648688

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

386.47

8.78

2.95

1.2

2.07

0.33

0.06

-4.63

1.25

-3.57

-0.79

1.3

-0.35

-0.44

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

816.23

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

218.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

5

3

2

6

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

29

1 -0.38

10 0.5

11 0.62

12 -0.18

13 0.03

14 -0.29

15 -0.15

16 -0.15

17 0.19

18 -0.15

19 -0.15

2 -0.19

20 -0.3

23 0.15

24 0.37

25 0.15

26 0.15

27 0.15

28 0.15

29 0.15

3 -0.57

30 0.15

31 0.15

4 -0.57

5 -0.42

6 -0.49

7 0.03

8 0.62

9 0.44

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3.4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 1 acceptor

1 20 hydrophobe

1 3 acceptor

1 4 acceptor

1 6 donor

6 13 15 16 17 18 19 rings

6 5 6 7 8 10 11 rings

20

0

0

0

1

1

0

0

1

3