71721514

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

6

6

7

7

7

9

9

9

8

9

8

5

8

16

6

17

18

6

7

10

11

12

13

14

15

19

20

21

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

3

7

6

10

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

2.3092

1.2398

0.0916

-3.2313

-1.237

-1.9054

-2.0363

1.2136

3.5557

-1.1302

-1.2809

-1.9932

-2.1881

-3.0178

-1.5051

0.2027

-3.1593

-3.6054

4.339

3.5194

3.7874

-0.4325

1.0107

-0.6342

1.0763

-0.3536

0.7053

-1.6513

0.0717

0.2077

0.054

1.6056

0.333

-2.0944

-1.487

-2.3891

-1.3611

1.4551

1.8248

-0.2915

1.2608

0.111

0.4999

-0.9313

0.2336

0.1393

-0.2654

0.6206

-0.3585

-0.1424

0.2042

-1.2791

0.6639

1.6482

0.6321

-0.8139

-0.9702

0.9345

-0.8041

0.721

0.7807

0.4989

-0.8608

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0446622A00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

5.5268

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 16917065542532304240

12932741 1 17060345144936832142

12932764 1 17822282479565209980

14325111 11 18341893008866425818

14390081 3 17846495915678304761

21040471 1 18272098136764979399

21293036 1 13038894539074223048

23402539 116 17703217434893334549

29004967 10 16298103172984598896

3248919 1 17895193354703307666

5084963 1 17896309384421830751

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

163.52

5.14

1.26

0.76

2.25

0.26

0.06

-0.82

-0.48

-1.12

0.08

0.09

-0.08

-0.37

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

298.786

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

104.9

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

17

7

15

3

11

4

9

16

5

10

13

12

8

6

2

14

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

11

1 -0.43

16 0.37

17 0.36

18 0.36

2 -0.57

3 -0.73

4 -0.99

5 0.3

6 0.27

8 0.78

9 0.28

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

4

1 2 acceptor

1 3 donor

1 4 cation

1 4 donor

9

1

1

0

0

0

0

0

1

2