70324488

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

15

8

8

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

-1

5

1

1

1

1

2

3

4

4

5

6

6

7

7

8

9

9

10

10

11

11

11

12

4

20

21

5

5

6

19

8

7

8

9

11

10

12

13

12

14

15

16

17

18

1

1

1

1

2

1

1

1

2

1

1

1

2

2

1

1

1

1

1

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

-0.3382

-2.5498

-2.5789

-0.0814

-1.9697

0.3571

1.7232

-0.5698

2.1623

-0.1306

2.7403

1.2355

3.2228

-0.8407

2.7606

2.5333

3.7475

1.5774

0.0189

-1.4052

-1.1729

-3.0102

0.4244

0.0486

-1.7617

0.3426

-0.4368

-0.1624

0.5922

1.141

1.8956

-1.2432

2.1699

1.3721

2.7085

-1.8962

-1.8389

-0.8304

3.1847

-1.9852

-3.6292

-2.3396

0.6247

-1.1792

0.9833

-0.4119

-0.0716

-0.1758

-0.1099

-0.0093

0.1225

0.2229

-0.2847

0.2889

0.1784

0.3547

0.5934

-1.18

-0.4109

0.4701

-1.401

-0.0681

1.5501

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0431110800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

52.0115

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.379

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11680611 10 17682656760568845768

12138202 97 17971177355960584110

12423570 1 17031090194507607356

13380535 21 18121798367592209412

13380535 76 18196638812669796740

16945 1 18339643450994299856

193761 8 18051132789608423406

21040471 1 18267864067626003868

21501502 16 18122347053827391362

23388829 49 17760906477629966058

23552423 10 17543644036674966358

23559900 14 18127146371593540388

241688 4 18054511301093698704

2748010 2 17837488922983245212

5084963 1 17988352681180006520

5255222 1 18121504810482338788

63268167 104 18272363191770786437

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

229.1

3.24

2.83

0.82

0.35

1.74

-0.02

-0.34

-0.13

0

0.46

0.35

0.01

0.46

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

466.223

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

135.8

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.07

10 -0.15

11 0.14

12 -0.15

13 0.15

14 0.15

18 0.15

19 0.4

2 -0.52

20 0.1

21 0.1

3 -0.52

4 -0.62

5 0.91

6 0.1

7 -0.14

8 0.13

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

1 2 anion

1 3 acceptor

6 6 7 8 9 10 12 rings

12

0

0

0

0

0

0

0

1

1