45280985

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

9

9

9

8

7

7

7

7

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

5

5

5

6

6

7

8

8

9

10

10

10

11

11

11

12

12

13

13

14

14

15

16

18

18

18

17

17

17

12

13

6

10

11

7

27

14

9

15

16

12

19

20

13

21

22

23

24

25

26

15

16

17

18

28

29

30

1

1

1

1

1

1

1

1

1

1

2

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

-1

6

14

16

15

2

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

-3.3635

-1.9228

-3.9264

4.7579

2.2035

1.0438

-0.0683

-3.1191

-2.2505

3.3819

2.3448

4.6367

3.6229

-1.0631

-2.4382

-1.0633

-2.9112

0.135

3.3062

3.4712

2.3931

1.4952

5.5256

4.6299

3.5797

3.7673

1.0809

0.9377

0.4581

-0.1434

-1.847

-2.1126

-1.3757

-0.5581

-0.2547

0.5515

-0.1857

1.1067

2.28

0.4442

-0.4651

-0.3647

-1.2538

0.512

0.0852

1.9423

-1.3041

2.7996

0.5628

1.4444

0.4969

-1.0295

0.1769

-1.3392

-2.2597

-1.3658

0.8654

2.4864

2.8935

3.8116

-1.0728

0.5412

0.9806

-0.712

0.4905

0.742

0.6068

-0.5259

-0.557

1.0185

-0.9569

0.6984

-1.2312

0.1743

-0.1046

-0.1541

0.0846

-0.0225

2.106

0.5728

-1.4849

-1.3592

1.0372

1.2019

-0.7959

-2.3105

1.7135

-0.6939

1.0168

-0.3415

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2010.04.19

02B2EED900000003

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

57.6036

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

31.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10989021 7 18336550537554184409

12173636 292 17903913357753162429

12236239 1 17168144499124139832

12363563 72 18337112374973828515

12553582 1 18335135436108972411

13296908 3 18131067121759950450

14386348 63 18131632266299339278

17357779 13 18270098223887753775

19141452 34 18059859497734963335

200 152 15502373430776616234

20279233 1 18131064905393366958

20645476 183 17676771955425615709

20645477 56 18265052444516129925

20693207 138 17916037771920859078

20871998 22 18267586982253432961

20871999 31 18335137575002328461

21061003 4 17489585675237157888

21079973 296 18413384341636518904

21728266 224 18189034453013864898

22213442 358 18411980294941488100

23402539 116 18187642484277916862

23557571 272 18413108342722303952

23559900 14 18269551629676327150

2748010 2 18191007097180820485

3268164 11 18113894944683094948

573450 72 18041830711000215362

6049 1 18130784547303618176

633830 44 15647907989969988912

7364860 26 18052819440166344321

77492 1 17168143395428366624

81228 2 18337118886149517929

9709674 26 18057322791049193062

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

317.84

8.31

2.33

1.04

6.14

0.94

-0.07

-3.72

-0.34

-2.3

-0.27

0.55

-0.24

0.92

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

661.612

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

182.4

Conformer

RMSD

7

2010.04.19

0.6

Diverse Conformer

ID List

6

2012.02.08

3

15

14

1

13

8

2

11

6

9

7

12

4

10

5

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

19

1 -0.34

10 0.27

11 0.27

12 0.28

13 0.28

14 0.45

15 0.39

16 0.39

17 1.08

18 0.06

2 -0.34

27 0.36

3 -0.34

4 -0.56

5 -0.54

6 -0.31

7 -0.5

8 -0.45

9 -0.45

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

6

1 4 acceptor

1 7 acceptor

1 8 acceptor

1 9 acceptor

5 8 9 14 15 16 rings

6 4 5 10 11 12 13 rings

18

0

0

0

1

1

0

0

1

3