70680605

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

6

7

7

9

9

9

10

7

17

8

18

8

19

8

20

10

7

8

9

11

10

12

13

14

15

16

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

6

7

9

8

11

2

1

7

1

10

6

12

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

1.2288

-1.6974

-2.549

-1.702

3.292

-0.1796

0.9661

-1.589

-0.0022

2.2322

-0.1276

0.7136

-0.1207

-0.7353

0.9904

2.1552

1.8778

-2.584

-3.424

-2.5872

-0.4725

-0.3764

0.7851

-1.3832

0.1189

0.4269

-0.5346

-0.1631

1.8073

-0.2083

0.5809

-1.5697

1.7606

2.5236

2.2172

-0.299

-1.1662

-0.742

0.4051

-1.7372

-1.3815

-1.299

0.5604

0.8286

0.2514

0.407

0.0075

0.1025

-0.2528

0.7759

1.4947

0.2615

-1.3401

0.1323

-0.0386

1.8733

-1.5897

-1.4566

0.3746

0.6396

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0436801D00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

3.6348

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

51

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18338790217038362176

14128692 85 17168432674191894410

21040471 1 18119259367457440145

23235687 12 17022913357979893159

24536 1 18341336690252669795

29004967 10 18413113869986264506

369184 2 18114175311442159440

5084963 1 15051441769195559090

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

176.45

3.6

1.25

1.05

1.53

0.41

-0.33

-0.31

0.58

-0.39

0.1

-0.07

-0.15

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

334.826

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

106.3

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

10

3

9

6

5

8

2

7

4

11

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

13

1 -0.68

10 0.45

16 0.06

17 0.4

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 -0.57

7 0.34

8 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

10

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 9 hydrophobe

10

2

2

0

0

0

0

0

1

4