7618

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

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

9

9

10

10

8

23

9

24

10

25

5

6

7

8

11

12

9

13

14

10

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

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

0.5368

-3.4155

2.8855

-0.0036

-0.2521

-1.0666

1.2981

0.8271

-2.4173

1.6077

-0.3166

-1.19

-1.0978

-0.941

1.3538

2.1232

0.8644

1.8204

-2.4349

-2.721

1.6365

0.9132

1.2278

-4.2645

2.8437

-3.6188

1.3447

2.2612

0.0065

-1.3617

0.8986

0.4738

-2.3015

0.4419

1.8552

-1.4276

-1.766

0.9675

1.9206

0.4824

-0.155

-2.3067

-2.0799

0.4297

-0.5367

1.8499

2.6318

-4.2023

1.0427

2.2953

-0.1522

-0.1559

-0.1578

0.2357

-0.2172

-0.2257

-0.2397

0.2964

0.3018

0.3146

-1.3116

0.1747

-1.3215

0.1439

-1.3365

0.1058

1.3909

-0.0974

1.3969

-0.0748

1.4091

-0.0112

0.2054

0.2096

-1.1289

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001DC200000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

14.9972

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

1 1 18410011009438905708

19021347 4 18266458887275189834

20645477 70 18264480690812876463

20711985 344 17690269839209167074

21040471 1 18266461086409604844

23552423 10 18341327782680486533

23552449 1 17402610148046659332

7364860 26 18267302036816397081

81228 2 17618222153344221440

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

183.21

3.55

3.51

0.64

2.12

3.57

0.01

-3.59

-0.04

-2.11

-0.04

0

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

330.931

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

119

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

28

11

24

17

15

21

20

22

29

18

10

27

14

26

2

30

4

19

25

23

16

3

6

12

13

8

5

9

7

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

13

1 -0.68

10 0.28

2 -0.68

23 0.4

24 0.4

25 0.4

3 -0.68

4 -0.81

5 0.27

6 0.27

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 cation

10

0

0

0

0

0

0

0

1

1