54677797

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

32

8

8

8

7

7

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

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

7

7

7

8

10

10

10

12

12

12

14

14

15

15

16

16

17

18

18

18

9

32

11

13

8

11

23

10

13

24

8

9

14

9

11

13

15

12

19

20

18

21

22

16

25

17

26

17

27

28

29

30

31

1

1

2

2

1

1

1

1

1

1

1

1

2

2

1

1

2

1

1

1

1

1

1

1

1

1

1

2

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

26

27

28

29

30

31

32

0.102

-0.7237

-2.3317

1.3794

-2.5035

1.8424

-0.4327

2.2844

0.4255

-3.8995

0.0496

-4.8149

-1.8509

2.7725

3.6165

4.1048

4.5262

-4.5464

-4.1609

-4.0181

-5.8567

-4.6965

1.7269

-2.0014

2.4812

3.9531

4.8131

5.5618

-3.5416

-4.6466

-5.2642

-0.8378

2.0834

-2.6114

-0.6487

-1.7935

0.7809

0.5674

-0.2693

-0.7249

0.7719

1.1286

-1.6546

0.1767

-0.0771

1.6169

-0.9734

1.3734

0.0797

0.1737

1.1197

2.153

0.4688

-0.8433

-2.7218

1.183

2.64

-1.9801

2.1962

-0.107

-0.1962

1.1803

-0.4775

2.1298

-0.711

-0.1759

-1.7999

0.1836

0.0342

-0.0743

-0.4706

0.2276

-0.4333

-0.1078

-0.145

0.6527

-0.8278

-0.0217

0.5736

0.3238

0.621

2.1509

-1.1716

0.2607

0.4777

0.2684

0.4073

0.8209

-0.2471

0.8069

0.3604

0.8891

2.3776

2.5692

2.6599

-0.953

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

0342512500000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

39.9581

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

40.622

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10493431 412 18338515347721566824

10967382 1 18336816529595363966

11045977 3 17894634734013474651

11132069 177 18271791415928389364

12236239 1 17989199340031098901

12251169 10 18334575754345613905

12390115 104 17979646954840087728

12788726 201 17414421007558304407

12916748 109 15913332390490954945

13140716 1 18263353837017281226

13583140 156 16371545073373119212

13675066 3 18333447621135223589

14252887 29 18334864870121995802

15209294 21 18131914866626105321

15295992 7 17988359394139966424

15309172 13 18335695031449900455

16945 1 18262782000776563254

18186145 218 18340758291486585940

18769570 83 15482670139420547762

18785283 64 17387707225810668252

20261772 1 18409168826576517769

204376 136 18413392042412848707

20739085 24 18263377909845154148

21637258 2 14996272614068650104

22854114 59 18408045104534722281

23184049 59 18335137587739550076

2334 1 18046334503985750166

23402539 116 18272638065430060884

23557571 272 15194991812774393039

23559900 14 16299223493449778154

2748010 2 17760909767938561110

5104073 3 18192698150654291560

58807428 26 18262783147559432922

602551 16 15864076485200146001

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

342.86

8.99

1.92

1.18

4.25

0.55

0.25

-2.42

4.14

-0.75

-0.2

1.51

0.02

-0.29

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

730.293

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

189.6

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

4

18

5

17

15

7

2

16

13

9

8

3

10

14

6

11

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

23

1 -0.53

10 0.3

11 0.62

13 0.62

14 -0.15

15 -0.15

16 -0.15

17 -0.15

2 -0.57

23 0.37

24 0.37

25 0.15

26 0.15

27 0.15

28 0.15

3 -0.57

32 0.45

4 -0.55

5 -0.73

6 0.03

7 0.03

8 0.12

9 0.05

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

8

1 1 donor

1 18 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

6 4 6 7 8 9 11 rings

6 6 8 14 15 16 17 rings

18

0

0

0

0

0

0

0

1

36