122357

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

15

8

8

8

8

8

8

8

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

8

9

9

9

10

10

11

11

12

2

5

6

7

10

9

18

11

19

20

21

12

10

11

13

14

15

12

16

17

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

9

3

11

10

13

2

1

11

4

12

9

16

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

-2.6122

-1.1129

1.9002

3.073

-3.2288

-2.3611

-3.4315

3.133

1.0773

-0.2763

1.8101

2.0292

0.9433

-0.7343

-0.1806

1.237

1.1162

2.7537

3.4549

-4.1682

-3.1237

0.2326

-0.207

-1.7355

-0.2637

-1.0948

1.2198

0.8185

1.5829

-1.1039

-0.7713

0.1247

1.1978

-1.8239

-1.6924

-0.0949

0.5764

1.6665

-1.937

0.5087

-1.0905

1.7025

0.1356

0.5464

-0.8236

1.2231

-0.5521

-1.1203

1.2483

-0.7178

0.1607

-0.459

0.7034

-0.3447

0.9773

-0.8366

-1.3136

1.5207

-0.7485

-0.4033

1.6739

-0.834

-1.5045

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001DDF500000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-18.5709

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.726

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10149128 111 18341622528721292905

10857977 72 16515697632291570893

12162725 195 18260539026651081809

12696612 119 17967253104524798060

12932764 1 17968663718093234547

15775835 57 18338240465271852581

170605 34 18260552272488445744

19973954 147 18336263418958668477

20715346 28 15647047179259724211

21028194 46 18341039817754984074

21524375 3 18192429890870034508

230 275 18339919325201339642

23552423 10 18342740663538442679

3248919 1 18343014484914801011

8030462 33 17489866016642948427

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

209.72

5.85

1.52

1.08

2.23

0.01

0.12

-1.42

0.52

-0.65

-0.46

0.06

-0.11

-0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

385.753

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

132.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

32

17

19

4

33

15

7

23

31

1

30

20

25

22

3

34

12

24

6

27

18

9

26

14

11

28

8

5

13

29

10

16

21

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 1.51

10 0.28

11 0.34

12 0.45

17 0.06

18 0.4

19 0.4

2 -0.55

20 0.5

21 0.5

3 -0.68

4 -0.68

5 -0.77

6 -0.77

7 -0.7

8 -0.57

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 6 acceptor

1 7 acceptor

1 8 acceptor

4 1 5 6 7 anion

12

2

2

0

0

0

0

0

1

6