70215786

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

8

8

8

7

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

5

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

11

11

12

12

12

13

13

14

31

14

9

10

13

6

7

8

15

9

16

17

10

18

19

11

12

20

21

22

23

24

25

26

27

28

29

30

14

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

22

23

24

25

26

27

28

29

30

31

2.5114

4.3051

2.8914

0.8548

-2.0236

-1.3601

-1.0788

-3.3562

0.0054

0.2834

-3.9939

-4.3023

2.1227

3.1406

-2.2039

-1.2393

-1.9704

-1.4859

-0.9448

-3.1932

-0.1033

0.4929

0.8886

0.2075

-4.0468

-5.0161

-3.4516

-4.4

-3.9729

-5.3037

5.0137

-1.5827

0.0869

1.5842

-0.2602

0.0595

-1.3218

1.1465

0.0836

-1.3349

1.0873

1.4685

-0.9779

-0.5523

0.5132

0.2642

-1.5923

-2.0985

2.149

1.0195

-0.1415

-1.1818

-2.3046

1.8308

1.3552

1.8256

1.4472

2.2067

-0.899

-1.9912

-0.8668

0.7607

-0.6951

-0.5179

0.5055

0.3209

0.2591

0.1477

-0.2762

-0.4855

0.8301

0.4126

-0.4008

0.0717

-0.1606

-0.0115

1.3242

-0.9091

0.6187

-0.1099

-1.3584

-1.5479

1.9104

0.6829

-0.1053

1.472

0.6334

-0.7956

-0.9992

1.1598

-0.1765

-0.3595

-0.4391

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

042F686A00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

32.5606

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

30.521

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18410852196053607481

11132069 177 18340196500926563944

11471102 20 18343018887345826772

11543360 7 17131537436361836549

12032990 46 18409735079713379955

13296908 3 18412543193740072959

13380535 76 18410012152285568546

14325111 11 18409164398734319305

14993402 34 17418370298769262229

15219456 202 18413388756403950218

15775835 57 18113616755182266019

16945 1 18343025505568605240

18186145 218 18260828151022536613

19422 9 18059577949448013179

200 152 17632579336009724274

20201158 50 18342179968542701714

20279233 1 18410298025071192586

20281407 28 10375878501613072633

20645477 70 18201719488240263751

21293036 1 18408040723557277963

23402539 116 18335975411510514132

23402655 69 18271805692130792453

23557571 272 18411147956207433479

23559900 14 18411980231218494698

25 1 18335416829343725323

2748010 2 17905608053036892537

4990 188 18343304747072722694

5104073 3 18410009918559313849

69090 78 18342736355596450639

7364860 26 18191015704021157314

9709674 26 18411986870489088590

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

265.52

7.63

1.63

0.76

0.54

0.01

-0.01

0.93

1.33

0.27

-0.06

-0.08

-0.06

0.52

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

530.289

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

155.1

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

5

4

12

8

10

3

11

9

16

6

2

7

15

17

13

14

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

9

1 -0.57

10 0.3

13 0.63

14 0.72

2 -0.65

3 -0.57

31 0.5

4 -0.66

9 0.3

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

3 2 3 14 anion

3 8 11 12 hydrophobe

6 4 5 6 7 9 10 rings

14

0

0

0

0

0

0

0

1

1