70867497

1

2

3

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6

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10

11

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13

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16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

32

33

34

35

36

37

8

8

8

8

6

6

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

1

1

1

1

2

2

3

3

4

5

5

5

5

6

6

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9

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13

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14

14

15

16

16

16

17

17

18

18

18

8

9

11

14

19

37

19

7

9

20

21

7

8

12

17

10

22

23

11

24

15

15

25

14

16

26

27

28

29

30

18

31

32

19

33

34

35

36

1

1

1

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

5

6

17

19

33

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

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29

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31

32

33

34

35

36

37

1.1713

-3.0521

5.0655

5.4351

3.2638

1.0722

2.5429

0.4718

2.4702

-0.907

-1.7104

0.2433

-5.2376

-3.8833

-1.1361

-6.1756

3.2073

-7.5117

4.6704

4.2777

3.3351

2.3683

2.9862

-1.3548

0.65

-5.6859

-5.0937

-3.4533

-4.0045

-1.7194

-5.7154

-6.345

2.6929

-7.3789

-8.1683

-8.0145

6.0425

-2.4534

-0.5787

1.9351

0.8927

-1.2575

-0.0615

0.0613

-1.3184

-2.1952

-1.4924

-0.4115

1.0135

0.0438

0.5448

0.8399

1.1974

1.2233

0.6928

1.3238

-1.1778

-1.6737

-1.8061

-3.1588

-2.4715

2.0022

-0.5943

-0.6017

1.1696

1.1428

1.7031

1.8395

1.8166

2.1781

0.0981

1.5354

0.0708

1.9935

-0.3295

0.6737

-1.2706

0.7183

0.0254

0.2159

0.0916

0.0093

-0.8694

0.1718

0.5226

0.5751

-0.0966

0.3849

0.722

-0.4402

-0.0102

-0.9614

-0.1325

-0.3777

1.0382

-1.891

-0.9402

0.0186

0.771

0.6751

-0.9723

-0.4088

1.2955

1.0294

-1.2002

0.4483

-0.0459

-1.8708

-1.1996

-0.2141

-1.337

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

04395A2900000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

56.4591

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

40.682

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10411042 1 17762336916715369226

10595046 47 18272084951895901677

10693767 8 17560527196712573854

11471102 20 18341897367952289251

117890 112 17821728359732623141

12730499 353 18410017619931884779

12838862 33 18270386283498338928

13540713 5 17701272316902558889

13968360 50 18342453721015785814

14341114 176 9439395848761302823

14528608 73 18202001032046830693

15048467 5 18186519925528979221

15196674 1 18412548721062763867

15238133 3 14996285782438295101

15375358 24 18333739025997071651

15475509 35 12535352238368286836

17834072 33 18060132133800379885

18222031 100 14764341635579325281

18335252 98 18410014365079988275

20157964 124 18409166584973010183

20554085 129 17774425179921348314

20612939 158 18341335496309991679

20645477 70 18201158741678801135

21150785 3 17131827694884316493

21521239 73 17346328072572725862

21637258 2 13830139360098496388

220451 1 17418092105975701703

23402539 116 17749384910251847051

23402655 69 18272931609802845647

23559900 14 18341898437895635290

25147074 1 17844820187132950099

29717793 49 17632016330416978655

300161 21 18413102879433979347

33382 64 12895082811839073205

335352 9 18413111646100742086

34797466 226 15267053779020463441

34934 24 18413666928698912619

4072396 5 18410562986331037290

4073 2 18260834796271016667

42630746 31 18343582915330953030

4340502 62 17095243613969521987

5104073 3 18337119977408828363

59755656 215 18340212908239536086

6025842 7 18272089357467296102

6327066 14 18266742574973169004

7364860 26 18129674006674683406

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

367.53

14.35

2.02

0.89

21.73

0.77

-0.11

-8.07

-4.35

-2.45

-0.44

0.01

-0.13

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

767.905

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

208.1

Conformer

RMSD

7

2012.11.26

0.8

Diverse Conformer

ID List

6

2012.11.26

1

12

2

9

4

15

16

7

5

11

3

10

8

13

6

14

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

21

1 -0.36

10 -0.15

11 0.08

12 -0.15

14 0.28

15 -0.15

17 -0.14

19 0.71

2 -0.36

24 0.15

25 0.15

3 -0.65

30 0.15

33 0.15

37 0.5

4 -0.57

5 0.14

6 0.03

7 -0.17

8 0.08

9 0.28

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

5.6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

8

1 1 acceptor

1 18 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 acceptor

3 3 4 19 anion

6 1 5 6 7 8 9 rings

6 6 8 10 11 12 15 rings

19

0

0

0

1

1

0

0

1

1