54738021

1

2

3

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5

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7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

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25

26

27

28

29

30

8

8

8

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

2

2

3

4

4

4

4

5

5

5

6

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9

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11

12

12

12

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13

6

14

11

30

14

5

6

8

15

7

16

17

9

10

18

19

20

21

22

11

12

23

24

25

13

26

27

28

14

29

1

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

4

5

6

8

15

3

1

2

5

10

1

2

3

4

5

6

7

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9

10

11

12

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17

18

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30

0.2201

2.9253

1.7028

-1.4795

-2.5253

-0.1071

-2.5637

-1.539

0.7547

-3.6599

2.0263

0.4814

2.3505

1.4133

-1.7353

-2.3563

-3.5149

-1.6063

-2.737

-1.3805

-0.7822

-2.5198

-4.6441

-3.4988

-3.6714

0.2156

1.3722

-0.3116

3.2962

3.7154

1.2226

-1.6712

2.8202

-0.3518

0.273

-0.1535

-0.3798

0.221

-1.1205

0.222

-0.7086

-2.5896

0.5814

1.6348

-1.4114

1.3525

0.1671

-0.2502

-1.4574

1.3051

-0.2396

0.0283

0.0811

1.2948

-0.2578

-3.0431

-3.101

-2.8128

0.8978

-1.2283

-0.4082

0.8133

0.229

-1.1226

-0.1831

-0.55

1.2013

-2.5387

-0.1779

2.068

0.3885

-0.359

0.5296

0.1098

-1.2066

-0.077

-0.6471

1.7175

1.1002

-2.5484

-3.1835

-2.9871

1.6101

2.2148

3.0516

0.6017

-0.7419

-1.0746

0.9558

1.1676

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

03433C6500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.2625

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.371

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11471102 22 18261110794109071529

12202030 40 17313100826358820651

12423570 1 10153710044149558015

12491281 212 16988555857500721162

13898156 1 17274525616281321709

14617773 55 17843107367055412919

14817 1 9933731560307988303

15501101 241 18041576796528053347

15534591 1 17557437774743330344

15775835 57 17346887753602341057

16945 1 18341890757987012774

17357990 137 17561095712637466401

17844478 74 17676487254501159028

18534176 82 16952241024107555087

19837323 101 17127904791361015868

20379382 53 18337685160544464287

20510252 161 16755484934751880960

21061003 4 18335703771661043843

228727 97 17342360123743751613

23526113 38 17681532763427752703

2748010 2 18122319334477799660

31174 14 18259989300959903001

430814 3 17703527578655088805

5084963 1 17914585428112563766

568465 68 18187368670906041387

63268167 104 18197752544749680172

68419 9 17346026896095666301

6992083 37 17488449798158255278

77492 1 17703498974104306357

81228 2 17400338076398917080

88987 49 15769772498246461117

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

270.51

4.51

2.17

1.73

2.3

0.19

0.63

0.32

-2.8

-1.97

-0.1

1.95

0.02

-0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

544.549

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

159.6

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2011.09.13

1

6

8

4

3

5

11

10

2

9

12

7

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.23

11 0.08

12 0.14

13 -0.14

14 0.71

2 -0.53

29 0.15

3 -0.57

30 0.45

4 0.14

6 -0.06

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 10 hydrophobe

1 2 donor

1 3 acceptor

1 8 hydrophobe

6 1 6 9 11 13 14 rings

14

1

0

1

0

0

0

0

1

8