71228164

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

8

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

2

3

3

4

5

5

5

5

6

6

6

7

7

8

8

8

9

9

10

10

12

12

13

13

14

11

26

11

15

27

15

6

8

11

16

7

17

18

9

10

19

20

21

12

22

13

23

14

24

14

25

15

1

1

2

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

5

6

11

8

16

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

21

22

23

24

25

26

27

4.1186

4.8896

-4.5106

-4.5958

2.5704

1.7116

0.2296

2.6223

-0.398

-0.5131

3.978

-1.7683

-1.8835

-2.5111

-3.9397

2.1735

1.9877

1.9295

2.9512

3.3275

1.6428

0.1705

-0.0366

-2.2384

-2.4234

5.0256

-5.4737

-1.6182

0.4011

1.1102

-1.149

0.2031

0.0507

0.0047

1.6492

-1.2188

1.1851

-0.2917

-1.2618

1.1421

-0.0814

-0.1255

-0.4146

-0.8693

0.8589

2.3343

1.7459

1.9817

-2.1449

2.1443

-2.2249

2.0848

-1.9348

1.0694

0.4068

-0.2849

0.2208

0.4557

0.4421

-0.824

-0.5464

0.9405

-0.3124

-0.5241

0.1477

-0.0558

-0.2676

-0.0333

0.235

1.2585

-1.3579

-1.5352

0.1513

1.7736

1.2963

-0.3248

-0.7084

0.1248

-0.2602

0.2087

0.4029

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

043EDB0400000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

35.649

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

40.713

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11401426 45 18410291407080250213

12032990 46 18333733520028138047

12119455 92 17418091001314525597

12251169 10 18343299292796507516

13214271 11 18341894087288131429

13581323 91 18407757036645945268

13675066 3 18260829319269471683

14943859 89 12319734769481556781

15209294 21 18059303054598811113

15653759 3 18411412925777786800

17804303 29 18411703179456556444

17834072 33 17749397017648642718

200 152 17703500048104684293

20528008 55 18343015622885864701

23402539 116 18131062732408986277

23559900 14 18409165519778922836

351380 180 18131347501404190081

42 15 18334013874039639270

474 4 13757771760096340450

5104073 3 18410292505885081344

69090 78 18202277022229167263

77779 3 18408604764405999216

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

285.22

9.26

1.49

0.8

0.83

0.02

-0.01

-0.74

1.72

0.09

0.17

0.22

0.1

0.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

591.037

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

162.5

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

12

2

5

10

13

15

9

7

4

14

11

3

6

8

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

20

1 -0.65

10 -0.15

11 0.66

12 -0.15

13 -0.15

14 0.09

15 0.63

2 -0.57

22 0.15

23 0.15

24 0.15

25 0.15

26 0.5

27 0.5

3 -0.65

4 -0.57

5 0.06

6 0.14

7 -0.14

9 -0.15

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 8 hydrophobe

3 1 2 11 anion

3 3 4 15 anion

6 7 9 10 12 13 14 rings

15

1

1

0

0

0

0

0

1

3