71271413

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

33

34

35

36

8

8

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

1

1

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

11

11

12

12

13

13

14

14

14

15

15

16

10

36

10

4

6

7

8

5

17

18

9

10

19

20

21

22

23

24

25

26

27

28

11

12

13

14

15

29

16

30

31

32

33

16

34

35

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

2

1

1

5

4

9

10

19

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

33

34

35

36

-0.3814

-0.9889

-2.7241

-1.2417

-0.3408

-3.4763

-3.4283

-2.807

1.1316

-0.6192

1.8116

1.8021

3.1621

1.115

3.1527

3.8326

-1.2265

-0.7978

-0.5656

-4.5441

-3.1109

-3.3962

-2.9407

-4.4773

-3.4102

-2.251

-3.847

-2.4115

1.3105

3.7073

0.7969

0.2521

1.7761

3.6739

4.8838

-0.5496

2.1681

2.4689

-0.6993

-0.4303

0.2342

0.5904

-1.3512

-1.6782

0.0241

1.7266

-1.1033

0.9789

-1.2757

-2.139

0.8065

-0.3207

0.1843

-1.3912

-0.2002

0.3892

1.0332

1.334

-2.2907

-1.5768

-0.688

-2.5989

-1.9608

-1.2424

1.8576

-2.1478

-1.7239

-2.5497

-2.9845

1.5466

-0.4556

3.1305

1.7498

-0.4141

-0.3378

-0.7352

0.3366

0.0208

-1.5462

0.8479

0.0189

0.4863

0.4798

-0.7455

0.1763

1.2997

-1.0491

-0.5881

-1.6466

-1.0304

1.315

0.1699

0.9519

-0.779

-1.83

-1.3227

-2.4185

0.6409

1.0497

1.7703

-1.1488

0.5274

2.2614

0.7687

1.5219

-1.6495

-0.8257

1.8376

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

043F83F500000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

47.6887

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

25.431

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

108231 29 18193004930713315250

11578080 2 18122028019299166236

12553582 1 18341607144465008055

13296908 3 18059850705403697127

13538477 17 18269275651561605152

14617773 55 18340497664085957664

14787075 74 18127119991239275960

15375462 189 18410857663794719947

15906896 17 18126296237707015433

16752209 62 18127401268420416637

16945 1 18114172025739547219

18186145 218 17821728355511359654

19422 9 18412548729652523199

200 152 18408604760163889934

20281407 28 17561367274808500446

20361792 2 18060128890583230423

22112679 90 18058751163669355049

228727 97 18411149042992375708

23402539 116 18411701002382943214

23419403 2 16602864667546832514

23557571 272 17775284911819601384

23559900 14 18336833100022446500

25610 137 18261684760674634398

2748010 2 15956690896739972674

3312278 4 18334580139681452451

353137 74 18334579031606179370

57096353 35 18335426793868221742

6992083 37 17472417647678848066

7364860 26 17342929666419321793

77492 1 18410297973589418908

81228 2 18129675079688481513

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

317.53

6.16

2.26

1.27

0.09

0.51

-0.08

-1.91

2.03

0.36

-0.75

0.36

-0.01

-0.81

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

647.241

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

185.9

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

8

11

12

9

7

2

10

4

3

5

6

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

16

1 -0.65

10 0.66

11 -0.14

12 -0.15

13 -0.15

14 0.14

15 -0.15

16 -0.15

2 -0.57

29 0.15

30 0.15

34 0.15

35 0.15

36 0.5

5 0.2

9 -0.14

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

5

1 1 acceptor

1 2 acceptor

3 1 2 10 anion

4 3 6 7 8 hydrophobe

6 9 11 12 13 15 16 rings

16

1

1

0

0

0

0

0

1

1