57646402

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

8

7

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

7

7

7

8

8

9

16

9

17

9

18

10

19

10

8

14

15

8

9

11

12

10

13

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

8

6

7

10

13

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-1.7685

-0.9206

-2.73

1.9143

2.1944

0.8045

-0.5499

0.8566

-1.5191

1.7182

-0.4371

-1.0458

1.3824

1.7423

0.2521

-2.3781

-1.5553

-3.3155

2.4708

1.053

-1.1131

-0.6906

-1.4786

-0.021

1.9505

0.093

0.6492

-0.1591

-0.2835

-0.8523

0.7823

0.7934

2.3471

2.5989

0.8333

-1.2612

-0.8543

-2.0808

-0.7975

-0.9726

0.4347

0.5804

-1.1335

0.1279

1.095

0.7941

-0.0918

-0.0367

1.6435

1.793

1.7465

0.0758

0.6877

-1.5218

-1.6935

-0.3235

0.0419

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

036F9D4200000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

1.9323

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

56.144

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 17749682890334358030

15310529 11 18187649102179084694

18185500 45 18343298150235233306

23235685 24 17274830159369227294

23552333 60 17988367082126157704

23552423 10 18198053884002986127

24536 1 17168410636466603327

29004967 10 18410289216114185872

369184 2 13254791317962701371

5084963 1 15719933800748883641

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

171.47

3.08

1.4

1.06

0.65

0.34

0.03

-0.74

0.29

-0.33

0.03

-0.06

-0.03

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

326.404

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

102.8

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

4

8

10

5

9

3

2

7

6

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

15

1 -0.68

10 0.66

14 0.36

15 0.36

16 0.4

17 0.4

18 0.4

19 0.5

2 -0.68

3 -0.68

4 -0.65

5 -0.57

6 -0.99

8 0.33

9 0.84

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 4 5 10 anion

10

1

0

1

0

0

0

0

1

1