70630242

1

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9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

15

8

8

8

8

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

2

3

4

6

6

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9

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11

12

12

13

14

14

14

15

15

15

2

3

4

5

7

27

28

7

8

10

11

9

16

14

15

12

17

13

18

13

19

20

21

22

23

24

25

26

1

1

1

2

1

1

1

1

1

2

2

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

2

5

10

1

2

3

4

5

6

7

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9

10

11

12

13

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17

18

19

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28

2.5036

0.9254

2.6297

2.7016

3.4256

-1.0715

0.2984

-1.8804

-2.5282

-1.6878

1.052

-0.9341

0.4357

-2.5535

-3.3165

-1.927

-2.7546

2.1171

-1.4139

1.0216

-3.5835

-1.9761

-2.1373

-2.9204

-4.368

-3.2788

3.5217

3.6062

-0.9407

-0.6847

-2.5475

-0.7041

-0.163

0.6476

0.5205

-0.504

-1.339

1.8922

1.638

3.0097

2.8827

-1.2018

-2.506

-0.6838

2.0092

1.5946

3.9788

3.7531

-1.0755

-0.3472

-2.1007

-3.4447

-2.4182

-2.5692

-2.9554

-0.7473

-0.0597

-0.3042

-0.2046

1.5281

-0.9531

-0.4154

-0.1857

-0.7916

0.0525

-0.2862

0.1733

0.0729

0.3026

1.5502

-0.4792

-1.8637

-0.4617

0.3681

0.1739

0.5833

1.8998

1.9135

2.017

-0.0783

-0.1872

-1.5719

-0.1974

1.9049

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0435BB6200000002

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

4.1615

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

30.482

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12202030 40 17025155383002031019

12553582 1 18410578421979885663

12716758 59 17908413667593176688

13538477 17 18117281346202588468

14817 1 14173208282523167289

15502708 68 17545877595773088345

16945 1 18267859480411131685

20645476 183 17756998800345790172

20645477 70 17905033009157692495

20871998 184 18199753539937533637

20871998 22 18341047522725787941

21524375 3 17191780481300970101

2255824 54 17906459079579561373

23419403 2 17466174933956885460

23557571 272 18129940062523239316

23559900 14 17695901139142616998

23598291 2 17914070925849384911

23598294 1 18266474117340075690

23728640 28 17761764070771715259

257057 1 18338786892717954391

2748010 2 18341034311412238548

3071541 236 17975121059425183597

33824 294 17545032062820703703

54173680 148 18267584606798726302

576247 118 18263100923003370243

6338986 31 18339912801220168871

7364860 26 17980762962982819957

81228 2 18267010661819081265

8809292 202 17981602663559929942

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

289.07

4.89

3.45

1.03

0.26

1.73

-0.35

-4.67

-0.02

-0.22

-0.04

0.12

-0.32

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

578.682

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

171.7

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

2

15

1

17

13

12

5

6

9

14

16

10

8

4

11

7

3

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

22

1 1.51

10 -0.15

11 -0.15

12 -0.15

13 -0.15

14 0.14

15 0.14

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.35

20 0.15

27 0.5

28 0.5

3 -0.77

4 -0.77

5 -0.7

6 0.03

7 0.08

8 -0.18

9 -0.28

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

6

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 9 14 15 hydrophobe

4 1 3 4 5 anion

6 6 7 10 11 12 13 rings

15

0

0

0

0

0

0

0

1

1