536100

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

6

6

7

7

7

8

8

8

9

9

9

10

10

10

2

5

6

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

0.5926

-0.5926

0.5925

-0.5925

1.3869

-1.3868

2.254

2.2563

-2.2544

-2.256

2.897

1.6286

2.8757

1.6326

2.8784

2.899

-1.6293

-2.8763

-2.8972

-1.6322

-2.878

-2.899

-0.4288

0.43

0.4301

-0.4289

0

0.0001

-1.1754

1.1739

-1.1752

1.174

-1.5233

-2.0244

-0.9118

2.0238

0.9093

1.5209

-2.0243

-0.9115

-1.5229

2.0238

0.9095

1.5211

1.1151

1.1147

-1.1144

-1.1149

0

0

-0.4399

0.4391

0.4396

-0.4394

0.3755

-0.7392

-1.3021

0.7392

1.3006

-0.3769

0.7392

1.3016

-0.376

-0.7394

-1.3011

0.3764

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00082E2400000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

16.9784

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 15366201299467803904

12716758 59 18334857173740918417

12932741 1 18410856542459920598

12932764 1 18410866455244543494

15310529 11 18272088330990645790

16945 1 18410856559639789574

19973954 147 18410857663446878336

21040471 1 16588020165196868737

23552423 10 17917710180092555462

24536 1 18338498798927491777

29004967 10 18341895216315968850

369184 2 18342175574564233195

5084963 1 18262533549154408519

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

182.32

3.42

1.26

1.06

0

0

0

0

0

0

0

0

0

0.43

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

353.655

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

111.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

6

1 -0.28

2 -0.28

3 -0.28

4 -0.28

5 0.56

6 0.56

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

3

3 5 7 8 hydrophobe

3 6 9 10 hydrophobe

6 1 2 3 4 5 6 rings

10

0

0

0

0

0

0

0

1

1