65395626

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30

17

8

7

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

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8

9

11

5

6

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11

8

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9

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10

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25

26

12

13

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27

15

28

16

29

16

30

1

1

1

3

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

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2

5

10

1

2

3

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5.0793

-3.6678

-0.5544

-1.5163

-1.5253

-2.9621

-0.6136

-2.3401

-3.6937

0.8071

-0.977

1.2448

1.6908

2.5661

3.0122

3.45

-0.5357

-2.0251

-3.5205

-2.9816

-0.9624

-0.6452

-2.4143

-1.877

-3.2712

-4.743

0.5774

1.374

2.8942

3.6909

-0.5813

-1.3858

2.8025

0.55

-0.5255

0.7862

0.1199

-1.7544

-0.5185

-0.0548

1.813

-1.2958

1.0233

-1.4587

0.8605

-0.3805

-0.8053

-0.0883

1.3107

1.438

-0.8094

0.8692

-2.4322

-2.3166

-1.035

-0.3062

-2.1524

1.9924

-2.4324

1.7084

-0.6213

-0.3434

-0.9853

0.0031

-1.1032

0.4876

1.1733

-0.7112

0.7882

0.7265

-0.5511

0.2637

0.7731

-0.1521

0.3574

-0.1052

-1.4704

-1.9819

-0.3008

1.3698

1.6393

1.9772

-1.5679

0.1062

1.6571

1.0176

0.2379

1.1492

-0.5068

0.4029

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03E5DBAA00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

43.2792

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

20.298

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 17899403204617173282

11132069 177 18343291591730254922

12119455 92 12823302256213405691

12403814 3 18410293571211049673

12553582 1 18336537283137351019

12670546 177 18271260382462403756

12932764 1 18339353076897683970

13214271 11 18187369813667762401

13288520 33 18060425698878160566

15775835 57 18341054025607077886

16945 1 18267569252311735592

17804303 29 17988928894203434475

17844478 74 18408606933148257977

18186145 218 18343577443653192954

19422 9 17988645250036208731

19868273 325 18261106374698681973

200 152 17989769999118734474

20871999 31 18187635900040395847

21267235 1 18271535272510911663

21501502 16 17897722064048748810

21524375 3 17032176494557751829

22094290 60 18334579010294775748

221490 88 18199472241355552122

22802520 49 18265605486069423272

23402539 116 17894630331872364908

23402655 69 18336547110222808784

23557571 272 18409736118742076892

2748010 2 18337933671631633125

2871803 45 18410282627518659870

3286 77 17917990624472293872

46194498 28 17469000773952368247

7364860 26 18052254291516617561

74978 22 10951753214445835962

81228 2 18042393660780264401

83771 10 18412826910468198595

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

320.29

7.31

1.98

1.05

4.73

0.72

-0.01

-2.5

-0.51

-0.74

-0.63

-0.27

0.13

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

665.342

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

182

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

11

5

10

4

2

9

6

3

8

7

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

18

1 -0.18

10 -0.14

11 0.36

12 -0.15

13 -0.15

14 -0.15

15 -0.15

16 0.18

2 -0.56

27 0.15

28 0.15

29 0.15

3 -0.56

30 0.15

4 0.2

7 0.14

8 0.28

9 0.28

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

4

1 2 acceptor

1 3 acceptor

6 10 12 13 14 15 16 rings

6 2 4 5 6 8 9 rings

16

0

0

0

0

0

0

0

1

1