56623402

1

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11

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13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

32

33

34

16

8

8

8

8

7

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

2

2

3

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14

14

16

16

16

17

17

17

8

9

11

33

12

15

34

15

7

9

12

8

10

15

13

14

11

18

16

17

19

12

20

21

22

23

24

25

26

27

28

29

30

31

32

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

8

10

15

1

1

9

1

6

11

18

1

1

11

2

12

9

20

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

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34

0.6465

3.8907

1.7974

-0.413

-2.4833

0.7642

-0.6468

-0.7284

1.5303

-1.2566

2.7056

1.7526

-0.4643

-2.0588

-1.3074

-0.9708

-2.758

1.7023

-0.8011

2.987

-0.3956

-1.2729

0.4673

-2.0828

-2.1859

-2.9529

-1.3085

0.0818

-1.5209

-2.9991

-3.1557

-3.3555

4.316

-0.822

-2.3296

0.0988

1.6856

0.421

-0.1625

0.288

0.0923

-1.3048

-0.8866

1.2485

-0.3533

0.7787

-1.2591

-2.033

0.0948

2.5795

1.0418

-0.9255

1.3135

-0.9788

-2.2684

-0.7572

-0.7395

-2.9684

-2.3387

-1.491

3.4034

2.768

2.6785

0.2253

1.9267

0.9817

-0.7113

0.4273

-0.0558

-0.6062

1.2839

-2.3329

-1.5784

-0.322

-0.0051

0.6857

-0.7624

0.792

0.0668

0.4835

2.2019

0.4472

-1.368

0.1032

0.9665

-1.8416

1.7869

0.923

2.6272

2.7421

2.4487

1.0232

-0.5976

0.7426

0.7437

-0.1113

-0.8394

1.6456

1.4843

0.0592

-0.9354

-3.2244

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0360012A00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

68.8686

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

54.75

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 17987524714654360043

10948715 1 18057897835208500481

11129358 1 11128860824923573867

11315181 36 18334571348959401626

12173636 292 18336846242095124756

12423570 1 15764090273725215059

12491281 212 17775006717760106865

13024252 1 12901549061001323767

13172582 1 17313684692697419791

144361 1 17822282474917159091

14817 1 16527446094148742475

15557651 10 17823421491611620425

15775835 57 18057611962259326569

15852999 172 17896299394497023630

15881359 60 17478301580685221018

16945 1 18338515240072889435

22112679 90 17627767752566993750

23419403 2 17685757413476809391

23559900 14 18410853258044400146

2748010 2 18196369436368032688

298252 57 17343218524218110329

5084963 1 17967526891610197338

528886 8 18272086071838036666

5845 1 10409707639874578770

68419 9 17695027078146059337

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

325.24

3.67

2.29

1.66

2.22

0.18

0.28

-0.64

0.16

-0.63

-0.62

-0.59

0.05

0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

673.539

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

190.5

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

2

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

14

1 -0.45

11 0.31

12 0.58

15 0.66

2 -0.66

3 -0.57

33 0.4

34 0.5

4 -0.65

5 -0.57

6 -0.59

7 0.36

8 0.23

9 0.44

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

10

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 10 16 17 hydrophobe

3 4 5 15 anion

3 8 13 14 hydrophobe

4 6 9 11 12 rings

7 1 6 7 8 9 11 12 rings

17

3

3

0

0

0

0

0

1

4