70680604

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

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

6

7

7

9

9

9

10

10

7

18

8

19

8

20

8

21

10

22

7

8

9

11

10

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

7

9

8

11

2

1

7

1

10

6

12

2

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

1.0437

-2.6704

-1.6782

-1.4852

3.3987

-0.2187

1.0489

-1.5467

-0.2415

2.3493

-0.1689

1.0298

-0.2632

-1.1219

0.6354

2.2768

2.6266

1.8452

-3.4597

-2.5034

-2.3132

4.2102

0.5157

-0.5294

0.5114

1.4589

0.4941

-0.5501

0.258

0.2376

-1.9299

-0.4663

-0.7292

1.2327

-1.8368

-2.5046

-2.5249

-0.955

-1.1996

1.0267

0.0095

1.0131

1.9345

0.0093

1.3819

-0.5825

1.2467

-0.8821

-0.4609

-0.4219

-0.0228

-0.1475

0.2644

-0.3754

-1.5052

-0.5244

1.3549

-0.0412

-0.0088

-1.3518

0.3884

1.5876

-0.4059

1.3552

-0.7009

-0.689

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0436801C00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

10.4098

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

56.1

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18336254687416496583

13024252 1 15430036612129700891

14128692 85 13973667469205334188

14325111 11 18335984186012720262

14390081 3 17894347761431314596

15310529 11 18040998423378714058

16714656 1 18334016115838384214

20653085 51 18042141898471177612

21040471 1 18336532850762619978

21293036 1 18261387892566868159

23235685 24 18334292067671735999

23552423 10 18127137368302467678

29004967 10 17603878779715980088

369184 2 18410014325327672934

5084963 1 18342734122060112127

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

176.45

3.69

1.33

1.01

1.95

0.49

-0.3

-0.64

0.72

-0.34

0.04

-0.15

-0.2

0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

329.132

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

107.5

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

12

4

14

10

9

13

15

6

11

7

8

2

16

3

5

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

13

1 -0.68

10 0.28

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

7 0.28

8 0.84

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 9 hydrophobe

10

2

2

0

0

0

0

0

1

1