ZINC20601870

IUPAC NAME: 5-(2-furyl)-N-[1-[2-(1-piperidyl)ethyl]benzimidazol-2-yl]-7(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ATOM

1 C1 DRG

-0.318 -2.211 -4.864 -0.1157

ATOM

2 C2 DRG

-1.196 -2.182 -3.791 -0.0957

ATOM

3 C3 DRG

-1.197 -1.115 -2.917 -0.1147

ATOM

4 C4 DRG

-0.314 -0.063 -3.111 0.0418

ATOM

5 C5 DRG

0.578 -0.088 -4.196 0.0703

ATOM

6 C6 DRG

0.566 -1.176 -5.072 -0.0605

ATOM

7 N1 DRG

1.311 1.055 -4.137 -0.4564

ATOM

8 C7 DRG

0.930 1.768 -3.107 0.5139

ATOM

9 N2 DRG

-0.067 1.120 -2.437 -0.5109

ATOM

10 C8 DRG

-0.753 1.593 -1.232 0.0914

ATOM

11 C9 DRG

-0.013 1.086 0.008 -0.0319

ATOM

12 N3 DRG

-0.700 1.560 1.217 -0.3944

ATOM

13 C10 DRG

-0.620 3.022 1.329 -0.0157

ATOM

14 C11 DRG

-1.467 3.491 2.514 -0.1457

ATOM

15 C12 DRG

-0.950 2.833 3.797 -0.1418

ATOM

16 C13 DRG

-0.998 1.311 3.635 -0.1466

ATOM

17 C14 DRG

-0.165 0.905 2.417 -0.0035

ATOM

18 N4 DRG

1.462 2.994 -2.750 -0.6557

ATOM

19 C15 DRG

2.447 3.542 -3.488 0.6004

ATOM

20 O1 DRG

2.870 2.958 -4.469 -0.4399

ATOM

21 C16 DRG

3.010 4.840 -3.111 -0.2861

ATOM

22 C17 DRG

2.628 5.631 -2.011 0.1275

ATOM

23 N5 DRG

3.355 6.716 -2.002 -0.2803

ATOM

24 N6 DRG

4.243 6.695 -3.083 -0.2982

ATOM

25 C18 DRG

4.042 5.534 -3.775 0.3525

ATOM

26 N7 DRG

4.761 5.249 -4.858 -0.4215

ATOM

27 C19 DRG

5.696 6.085 -5.291 0.3165

ATOM

28 C20 DRG

5.932 7.295 -4.598 -0.1324

ATOM

29 C21 DRG

5.194 7.583 -3.503 0.1035

ATOM

30 C22 DRG

5.426 8.864 -2.743 0.5242

ATOM

31 F1 DRG

6.397 8.653 -1.758 -0.1546

ATOM

32 F2 DRG

5.866 9.856 -3.626 -0.1516

ATOM

33 F3 DRG

4.232 9.273 -2.141 -0.1487

ATOM

34 C23 DRG

6.484 5.756 -6.490 -0.0346

ATOM

35 C24 DRG

6.360 4.626 -7.244 -0.0905

ATOM

36 C25 DRG

7.301 4.729 -8.284 -0.2256

ATOM

37 C26 DRG

7.953 5.898 -8.115 0.0215

ATOM

38 O2 DRG

7.457 6.515 -7.031 -0.1638

ATOM

39 H1 DRG

-0.327 -3.052 -5.542 0.1366

ATOM

40 H2 DRG

-1.884 -3.001 -3.638 0.1350

ATOM

41 H3 DRG

-1.883 -1.099 -2.084 0.1181

ATOM

42 H4 DRG

1.247 -1.206 -5.910 0.1365

ATOM

43 H5 DRG

-0.767 2.693 -1.225 0.1069

ATOM

44 H6 DRG

-1.785 1.212 -1.224 0.1183

ATOM

45 H7 DRG

0.002 -0.014 0.002 0.1424

ATOM

46 H8 DRG

1.019 1.467 0.000 0.1338

ATOM

47 H9 DRG

0.427 3.320 1.485 0.1304

ATOM

48 H10 DRG

-0.998 3.481 0.404 0.1295

ATOM

49 H11 DRG

-1.394 4.584 2.606 0.1147

ATOM

50 H12 DRG

-2.516 3.205 2.351 0.0900

ATOM

51 H13 DRG

0.087 3.152 3.980 0.0821

ATOM

52 H14 DRG

-1.582 3.135 4.644 0.0960

ATOM

53 H15 DRG

-0.588 0.833 4.537 0.1140

ATOM

54 H16 DRG

-2.041 0.990 3.492 0.0897

ATOM

55 H17 DRG

-0.210 -0.187 2.290 0.1323

ATOM

56 H18 DRG

0.879 1.213 2.569 0.1277

ATOM

57 H19 DRG

1.079 3.522 -1.865 0.4253

ATOM

58 H20 DRG

1.861 5.382 -1.293 0.2046

ATOM

59 H21 DRG

6.691 7.982 -4.942 0.1943

ATOM

60 H22 DRG

5.672 3.811 -7.075 0.1686

ATOM

61 H23 DRG

7.472 4.006 -9.068 0.1644

ATOM

62 H24 DRG

8.743 6.275 -8.747 0.2203

ATOM

63 H25 DRG

-1.763 1.288 1.132 0.4424

===================================================================
=================
0797397
ZINC12576410
IUPAC NAME: 2-[(E)-[6-[(2-hydroxy-5-nitro-phenyl)methyleneamino]acridin-3yl]iminomethyl]-4-nitro-phenol
ATOM

1 C1 DRG

-7.361 -6.708 -0.794 -0.0786

ATOM

2 C2 DRG

-7.472 -7.755 -1.646 -0.1528

ATOM

3 C3 DRG

-6.420 -8.110 -2.512 0.1290

ATOM

4 C4 DRG

-5.231 -7.403 -2.526 -0.1111

ATOM

5 C5 DRG

-5.067 -6.307 -1.659 0.1852

ATOM

6 C6 DRG

-6.172 -5.949 -0.763 -0.1302

ATOM

7 C7 DRG

-6.031 -4.865 0.106 -0.0275

ATOM

8 C8 DRG

-4.826 -4.159 0.083 -0.1302

ATOM

9 C9 DRG

-4.614 -3.054 0.934 -0.0786

ATOM

10 C10 DRG

-3.434 -2.389 0.896 -0.1527

ATOM

11 C11 DRG

-2.406 -2.769 0.011 0.1290

ATOM

12 C12 DRG

-2.557 -3.845 -0.846 -0.1113

ATOM

13 C13 DRG

-3.763 -4.571 -0.839 0.1853

ATOM

14 N1 DRG

-3.934 -5.610 -1.653 -0.4769

ATOM

15 N2 DRG

-1.235 -2.065 0.003 -0.4540

ATOM

16 C14 DRG

-1.258 -0.761 0.010 0.2290

ATOM

17 C15 DRG

0.002 -0.004 0.002 -0.2256

ATOM

18 C16 DRG

-0.017 1.395 0.010 0.0324

ATOM

19 C17 DRG

1.168 2.098 0.002 -0.1823

ATOM

20 C18 DRG

2.380 1.425 -0.013 -0.0138

ATOM

21 C19 DRG

2.414 0.044 -0.021 -0.2377

ATOM

22 C20 DRG

1.232 -0.680 -0.013 0.3212

ATOM

23 N3 DRG

1.147 3.577 0.010 0.0701

ATOM

24 O1 DRG

0.084 4.171 0.023 -0.2281

ATOM

25 O2 DRG

2.193 4.201 0.003 -0.2273

ATOM

26 N4 DRG

-6.577 -9.174 -3.356 -0.4540

ATOM

27 C21 DRG

-7.092 -10.288 -2.912 0.2289

ATOM

28 C22 DRG

-7.261 -11.432 -3.819 -0.2255

ATOM

29 C23 DRG

-7.813 -12.628 -3.348 0.0324

ATOM

30 C24 DRG

-7.968 -13.696 -4.204 -0.1822

ATOM

31 C25 DRG

-7.580 -13.592 -5.530 -0.0138

ATOM

32 C26 DRG

-7.034 -12.417 -6.009 -0.2377

ATOM

33 C27 DRG

-6.875 -11.329 -5.165 0.3212

ATOM

34 N5 DRG

-8.552 -14.961 -3.705 0.0700

ATOM

35 O3 DRG

-8.895 -15.056 -2.540 -0.2282

ATOM

36 O4 DRG

-8.691 -15.907 -4.460 -0.2273

ATOM

37 H1 DRG

-8.182 -6.454 -0.139 0.1278

ATOM

38 H2 DRG

-8.386 -8.329 -1.661 0.1235

ATOM

39 H3 DRG

-4.435 -7.690 -3.198 0.1413

ATOM

40 H4 DRG

-6.830 -4.581 0.775 0.1385

ATOM

41 H5 DRG

-5.389 -2.741 1.618 0.1278

ATOM

42 H6 DRG

-3.281 -1.546 1.554 0.1235

ATOM

43 H7 DRG

-1.757 -4.125 -1.514 0.1413

ATOM

44 H8 DRG

-2.202 -0.237 0.023 0.0919

ATOM

45 H9 DRG

-0.959 1.923 0.017 0.1299

ATOM

46 H10 DRG

3.303 1.985 -0.019 0.1247

ATOM

47 H11 DRG

3.362 -0.472 -0.033 0.1229

ATOM

48 H12 DRG

-7.394 -10.369 -1.878 0.0919

ATOM

49 H13 DRG

-8.116 -12.714 -2.315 0.1299

ATOM

50 H14 DRG

-7.705 -14.434 -6.194 0.1247

ATOM

51 H15 DRG

-6.734 -12.344 -7.044 0.1229

ATOM

52 O5 DRG

1.264 -2.037 -0.021 -0.6043

ATOM

53 O6 DRG

-6.343 -10.172 -5.635 -0.6043

===================================================================
=================
0654961
ZINC16275934
IUPAC NAME: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]6-morpholino-1,3,5-triazin-2-amine
ATOM

1 C1 DRG

1.138 10.150 0.045 0.0274

ATOM

2 O1 DRG

0.428 9.498 -1.010 -0.3189

ATOM

3 C2 DRG

0.447 8.138 -1.018 0.1041

ATOM

4 C3 DRG

-0.221 7.441 -2.014 -0.1259

ATOM

5 C4 DRG

-0.203 6.060 -2.023 -0.0971

ATOM

6 C5 DRG

0.485 5.369 -1.034 0.0738

ATOM

7 C6 DRG

1.149 6.068 -0.034 -0.1278

ATOM

8 C7 DRG

1.135 7.449 -0.030 -0.1815

ATOM

9 N1 DRG

0.504 3.970 -1.041 -0.4888

ATOM

10 C8 DRG

1.285 3.448 0.089 0.0496

ATOM

11 C9 DRG

1.348 1.921 -0.001 0.0733

ATOM

12 N2 DRG

-0.017 1.376 0.010 -0.4564

ATOM

13 C10 DRG

-0.798 1.898 -1.120 0.0710

ATOM

14 C11 DRG

-0.861 3.425 -1.031 0.0587

ATOM

15 C12 DRG

0.002 -0.004 0.002 0.5882

ATOM

16 N3 DRG

1.162 -0.653 -0.013 -0.6507

ATOM

17 C13 DRG

1.180 -1.982 -0.020 0.6369

ATOM

18 N4 DRG

0.038 -2.662 -0.013 -0.6460

ATOM

19 C14 DRG

-1.122 -2.014 0.002 0.5863

ATOM

20 N5 DRG

-1.140 -0.684 0.015 -0.6105

ATOM

21 N6 DRG

-2.307 -2.720 0.010 -0.4545

ATOM

22 C15 DRG

-3.138 -2.342 1.163 0.0325

ATOM

23 C16 DRG

-4.465 -3.103 1.100 0.0632

ATOM

24 O2 DRG

-4.202 -4.508 1.060 -0.3818

ATOM

25 C17 DRG

-3.396 -4.911 -0.051 0.0602

ATOM

26 C18 DRG

-2.058 -4.169 0.000 0.0350

ATOM

27 N7 DRG

2.385 -2.656 -0.036 -0.6850

ATOM

28 C19 DRG

2.405 -4.121 -0.044 0.1416

ATOM

29 C20 DRG

3.854 -4.611 -0.061 -0.0884

ATOM

30 C21 DRG

3.874 -6.118 -0.069 -0.0809

ATOM

31 C22 DRG

3.901 -6.814 1.125 -0.1076

ATOM

32 C23 DRG

3.914 -8.196 1.123 -0.1701

ATOM

33 C24 DRG

3.912 -8.887 -0.078 0.1008

ATOM

34 C25 DRG

3.891 -8.186 -1.280 0.1022

ATOM

35 C26 DRG

3.872 -6.801 -1.271 -0.1650

ATOM

36 O3 DRG

3.888 -8.860 -2.462 -0.3056

ATOM

37 C27 DRG

3.865 -8.075 -3.656 0.0257

ATOM

38 O4 DRG

3.930 -10.247 -0.082 -0.3064

ATOM

39 C28 DRG

3.951 -10.899 1.189 0.0255

ATOM

40 H1 DRG

1.042 11.231 -0.067 0.1003

ATOM

41 H2 DRG

0.721 9.846 1.005 0.0546

ATOM

42 H3 DRG

2.191 9.872 0.001 0.0549

ATOM

43 H4 DRG

-0.756 7.979 -2.783 0.1336

ATOM

44 H5 DRG

-0.723 5.518 -2.798 0.1327

ATOM

45 H6 DRG

1.680 5.531 0.738 0.1298

ATOM

46 H7 DRG

1.655 7.992 0.745 0.1286

ATOM

47 H8 DRG

0.809 3.738 1.025 0.0571

ATOM

48 H9 DRG

2.295 3.856 0.052 0.0953

ATOM

49 H10 DRG

1.902 1.530 0.852 0.0975

ATOM

50 H11 DRG

1.849 1.631 -0.924 0.0673

ATOM

51 H12 DRG

-0.322 1.608 -2.057 0.0578

ATOM

52 H13 DRG

-1.808 1.490 -1.084 0.1065

ATOM

53 H14 DRG

-1.361 3.715 -0.107 0.0585

ATOM

54 H15 DRG

-1.415 3.816 -1.884 0.0961

ATOM

55 H16 DRG

-2.616 -2.595 2.086 0.0556

ATOM

56 H17 DRG

-3.332 -1.270 1.136 0.1087

ATOM

57 H18 DRG

-5.011 -2.809 0.203 0.0664

ATOM

58 H19 DRG

-5.061 -2.870 1.982 0.1084

ATOM

59 H20 DRG

-3.911 -4.670 -0.981 0.0631

ATOM

60 H21 DRG

-3.218 -5.985 -0.001 0.1074

ATOM

61 H22 DRG

-1.463 -4.430 -0.875 0.0991

ATOM

62 H23 DRG

-1.519 -4.451 0.905 0.0655

ATOM

63 H24 DRG

3.218 -2.159 -0.041 0.4169

ATOM

64 H25 DRG

1.905 -4.496 0.849 0.0723

ATOM

65 H26 DRG

1.887 -4.486 -0.930 0.0715

ATOM

66 H27 DRG

4.354 -4.236 -0.954 0.0805

ATOM

67 H28 DRG

4.372 -4.246 0.826 0.0827

ATOM

68 H29 DRG

3.908 -6.277 2.062 0.1276

ATOM

69 H30 DRG

3.931 -8.738 2.057 0.1367

ATOM

70 H31 DRG

3.855 -6.255 -2.202 0.1354

ATOM

71 H32 DRG

3.865 -8.735 -4.524 0.1019

ATOM

72 H33 DRG

2.966 -7.459 -3.668 0.0551

ATOM

73 H34 DRG

4.746 -7.434 -3.686 0.0549

ATOM

74 H35 DRG

4.843 -10.596 1.738 0.0553

ATOM

75 H36 DRG

3.063 -10.620 1.756 0.0557

ATOM

76 H37 DRG

3.964 -11.979 1.043 0.1018

===================================================================
=================
0747717
ZINC08680620
IUPAC NAME: (4-benzylpiperazin-1-yl)-[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-

a]pyrimidin-3-yl]methanone
ATOM

1 C1 DRG

-5.010 7.214 -1.464 -0.0830

ATOM

2 C2 DRG

-4.528 6.440 -2.503 -0.1127

ATOM

3 C3 DRG

-4.455 5.067 -2.365 -0.0935

ATOM

4 C4 DRG

-4.863 4.467 -1.189 -0.1645

ATOM

5 C5 DRG

-5.349 5.240 -0.151 -0.0972

ATOM

6 C6 DRG

-5.418 6.614 -0.287 -0.1129

ATOM

7 C7 DRG

-4.783 2.970 -1.039 0.0494

ATOM

8 C8 DRG

-3.265 1.149 -0.544 -0.0161

ATOM

9 C9 DRG

-1.826 0.825 -0.128 0.0778

ATOM

10 N1 DRG

-1.566 1.437 1.184 -0.6294

ATOM

11 C10 DRG

-1.885 2.862 1.362 0.0936

ATOM

12 C11 DRG

-3.322 3.106 0.887 -0.0195

ATOM

13 C12 DRG

-1.054 0.710 2.197 0.6188

ATOM

14 O1 DRG

-0.772 1.250 3.251 -0.4959

ATOM

15 C13 DRG

-0.835 -0.728 2.029 -0.2990

ATOM

16 C14 DRG

-0.190 -1.357 0.948 0.1258

ATOM

17 N2 DRG

-0.187 -2.647 1.153 -0.2772

ATOM

18 N3 DRG

-0.824 -2.930 2.367 -0.3000

ATOM

19 C15 DRG

-1.225 -1.747 2.922 0.3413

ATOM

20 N4 DRG

-1.868 -1.720 4.087 -0.4408

ATOM

21 C16 DRG

-2.127 -2.843 4.745 0.3283

ATOM

22 C17 DRG

-1.721 -4.084 4.203 -0.1417

ATOM

23 C18 DRG

-1.073 -4.107 3.017 0.1111

ATOM

24 C19 DRG

-0.630 -5.416 2.416 0.5224

ATOM

25 F1 DRG

0.662 -5.719 2.859 -0.1523

ATOM

26 F2 DRG

-1.508 -6.431 2.811 -0.1523

ATOM

27 F3 DRG

-0.633 -5.314 1.021 -0.1479

ATOM

28 C20 DRG

-2.833 -2.796 6.036 -0.2040

ATOM

29 C21 DRG

-3.304 -1.698 6.733 -0.0541

ATOM

30 C22 DRG

-3.940 -1.941 7.929 -0.1840

ATOM

31 C23 DRG

-4.063 -3.219 8.366 -0.1608

ATOM

32 S1 DRG

-3.298 -4.141 7.112 0.1760

ATOM

33 H1 DRG

-5.067 8.287 -1.571 0.1361

ATOM

34 H2 DRG

-4.210 6.909 -3.422 0.1364

ATOM

35 H3 DRG

-4.079 4.462 -3.178 0.1315

ATOM

36 H4 DRG

-5.672 4.772 0.766 0.1310

ATOM

37 H5 DRG

-5.794 7.219 0.525 0.1364

ATOM

38 H6 DRG

-4.909 2.500 -2.014 0.1368

ATOM

39 H7 DRG

-5.570 2.629 -0.366 0.1365

ATOM

40 H8 DRG

-3.437 0.799 -1.562 0.1435

ATOM

41 H9 DRG

-3.960 0.654 0.134 0.1350

ATOM

42 H10 DRG

-1.700 -0.255 -0.060 0.1307

ATOM

43 H11 DRG

-1.132 1.229 -0.865 0.1010

ATOM

44 H12 DRG

-1.197 3.465 0.770 0.0954

ATOM

45 H13 DRG

-1.796 3.132 2.414 0.1366

ATOM

46 H14 DRG

-3.535 4.175 0.907 0.1419

ATOM

47 H15 DRG

-4.016 2.584 1.545 0.1349

ATOM

48 H16 DRG

0.233 -0.856 0.090 0.2127

ATOM

49 H17 DRG

-1.927 -5.004 4.731 0.1881

ATOM

50 H18 DRG

-3.181 -0.695 6.353 0.1504

ATOM

51 H19 DRG

-4.332 -1.122 8.515 0.1468

ATOM

52 H20 DRG

-4.525 -3.576 9.274 0.1988

ATOM

53 N5 DRG

-3.452 2.616 -0.502 -0.3933

ATOM

54 H21 DRG

-2.730 3.060 -1.081 0.4271

===================================================================
=================
0875189
ZINC00793735
IUPAC NAME: (4-benzylpiperazin-1-yl)-[5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
ATOM

1 C1 DRG

-7.061 9.398 2.758 -0.0835

ATOM

2 C2 DRG

-5.905 9.340 3.514 -0.1135

ATOM

3 C3 DRG

-4.960 10.344 3.411 -0.0974

ATOM

4 C4 DRG

-5.171 11.406 2.551 -0.1628

ATOM

5 C5 DRG

-6.329 11.466 1.799 -0.0934

ATOM

6 C6 DRG

-7.272 10.460 1.899 -0.1131

ATOM

7 C7 DRG

-4.141 12.500 2.439 0.0485

ATOM

8 C8 DRG

-2.029 13.076 1.405 -0.0118

ATOM

9 C9 DRG

-1.140 12.802 0.187 0.0381

ATOM

10 N1 DRG

-0.793 11.373 0.174 -0.6107

ATOM

11 C10 DRG

-1.883 10.391 0.284 0.0925

ATOM

12 C11 DRG

-2.742 10.760 1.504 -0.0202

ATOM

13 C12 DRG

0.489 10.973 0.058 0.6259

ATOM

14 O1 DRG

0.752 9.789 -0.017 -0.4704

ATOM

15 C13 DRG

1.577 11.977 0.021 0.2374

ATOM

16 N2 DRG

1.405 13.300 -0.044 -0.5061

ATOM

17 C14 DRG

2.585 13.905 -0.061 0.4780

ATOM

18 N3 DRG

2.933 15.195 -0.114 -0.4371

ATOM

19 C15 DRG

4.208 15.553 -0.123 0.3547

ATOM

20 C16 DRG

5.222 14.567 -0.065 -0.1344

ATOM

21 C17 DRG

4.869 13.263 -0.006 0.1137

ATOM

22 N4 DRG

3.545 12.930 -0.004 -0.3171

ATOM

23 N5 DRG

2.867 11.705 0.047 -0.2370

ATOM

24 C18 DRG

5.925 12.190 0.055 0.5224

ATOM

25 F1 DRG

7.188 12.783 0.155 -0.1492

ATOM

26 F2 DRG

5.702 11.379 1.174 -0.1502

ATOM

27 F3 DRG

5.866 11.410 -1.105 -0.1499

ATOM

28 C19 DRG

4.572 16.979 -0.188 -0.2140

ATOM

29 C20 DRG

3.747 18.087 -0.250 -0.0451

ATOM

30 C21 DRG

4.355 19.320 -0.298 -0.1865

ATOM

31 C22 DRG

5.710 19.389 -0.293 -0.1549

ATOM

32 S1 DRG

6.191 17.726 -0.208 0.1847

ATOM

33 H1 DRG

-7.799 8.613 2.838 0.1360

ATOM

34 H2 DRG

-5.740 8.510 4.186 0.1364

ATOM

35 H3 DRG

-4.058 10.299 4.002 0.1305

ATOM

36 H4 DRG

-6.496 12.298 1.131 0.1315

ATOM

37 H5 DRG

-8.175 10.505 1.308 0.1362

ATOM

38 H6 DRG

-3.619 12.607 3.390 0.1363

ATOM

39 H7 DRG

-4.635 13.439 2.188 0.1367

ATOM

40 H8 DRG

-1.454 12.920 2.317 0.1331

ATOM

41 H9 DRG

-2.386 14.105 1.371 0.1445

ATOM

42 H10 DRG

-0.231 13.399 0.256 0.1913

ATOM

43 H11 DRG

-1.677 13.057 -0.727 0.0987

ATOM

44 H12 DRG

-2.493 10.418 -0.619 0.1022

ATOM

45 H13 DRG

-1.464 9.393 0.417 0.1381

ATOM

46 H14 DRG

-2.157 10.636 2.415 0.1349

ATOM

47 H15 DRG

-3.616 10.109 1.542 0.1463

ATOM

48 H16 DRG

6.263 14.852 -0.069 0.1962

ATOM

49 H17 DRG

2.671 17.989 -0.256 0.1532

ATOM

50 H18 DRG

3.762 20.221 -0.342 0.1487

ATOM

51 H19 DRG

6.337 20.268 -0.329 0.2001

ATOM

52 N6 DRG

-3.191 12.161 1.360 -0.3952

ATOM

53 H20 DRG

-3.663 12.268 0.454 0.4268

===================================================================
=================
0862803
ZINC02800250
IUPAC NAME: [5-[(4-nitrophenoxy)methyl]-2-furyl]-phenyl-BLAH
ATOM

1 C1 DRG

1.208 -0.681 -0.014 -0.1110

ATOM

2 C2 DRG

0.002 -0.004 0.002 -0.1030

ATOM

3 C3 DRG

-0.017 1.377 0.010 -0.1024

ATOM

4 C4 DRG

1.177 2.086 0.002 0.1371

ATOM

5 C5 DRG

2.387 1.404 -0.012 -0.1076

ATOM

6 C6 DRG

2.399 0.023 -0.021 -0.1000

ATOM

7 N1 DRG

1.162 3.487 0.009 -0.2965

ATOM

8 C7 DRG

2.065 4.294 0.639 0.3172

ATOM

9 C8 DRG

1.666 5.615 0.382 -0.2138

ATOM

10 C9 DRG

0.508 5.555 -0.414 0.1262

ATOM

11 N2 DRG

0.221 4.301 -0.634 -0.2418

ATOM

12 C10 DRG

2.473 6.695 0.949 0.3759

ATOM

13 N3 DRG

2.407 8.010 0.920 -0.5113

ATOM

14 C11 DRG

3.421 8.527 1.624 0.3436

ATOM

15 N4 DRG

4.155 7.545 2.115 -0.2797

ATOM

16 N5 DRG

3.568 6.344 1.697 -0.3550

ATOM

17 C12 DRG

3.869 5.033 1.887 0.4308

ATOM

18 N6 DRG

3.155 4.068 1.385 -0.4826

ATOM

19 C13 DRG

3.680 9.969 1.819 0.0673

ATOM

20 C14 DRG

4.707 10.506 2.530 -0.1388

ATOM

21 C15 DRG

4.567 11.906 2.451 -0.1696

ATOM

22 C16 DRG

3.473 12.151 1.702 -0.0019

ATOM

23 O1 DRG

2.943 10.979 1.317 -0.1425

ATOM

24 C17 DRG

2.937 13.515 1.351 0.1332

ATOM

25 O2 DRG

3.530 13.959 0.129 -0.2957

ATOM

26 C18 DRG

3.152 15.181 -0.332 0.1862

ATOM

27 C19 DRG

2.224 15.933 0.374 -0.2110

ATOM

28 C20 DRG

1.845 17.176 -0.095 -0.0091

ATOM

29 C21 DRG

2.381 17.666 -1.271 -0.0842

ATOM

30 C22 DRG

3.302 16.916 -1.979 -0.0126

ATOM

31 C23 DRG

3.689 15.674 -1.512 -0.1475

ATOM

32 N7 DRG

1.969 18.996 -1.774 0.0327

ATOM

33 O3 DRG

2.441 19.428 -2.810 -0.1612

ATOM

34 O4 DRG

1.158 19.657 -1.151 -0.1631

ATOM

35 H1 DRG

1.220 -1.760 -0.020 0.1328

ATOM

36 H2 DRG

-0.926 -0.556 0.008 0.1361

ATOM

37 H3 DRG

-0.959 1.905 0.017 0.1359

ATOM

38 H4 DRG

3.317 1.952 -0.018 0.1352

ATOM

39 H5 DRG

3.339 -0.508 -0.033 0.1364

ATOM

40 H6 DRG

-0.047 6.404 -0.785 0.2123

ATOM

41 H7 DRG

4.736 4.781 2.479 0.2304

ATOM

42 H8 DRG

5.480 9.964 3.055 0.1679

ATOM

43 H9 DRG

5.213 12.642 2.904 0.1653

ATOM

44 H10 DRG

1.845 13.460 1.229 0.0952

ATOM

45 H11 DRG

3.181 14.224 2.156 0.1114

ATOM

46 H12 DRG

1.802 15.549 1.291 0.1539

ATOM

47 H13 DRG

1.126 17.764 0.456 0.1587

ATOM

48 H14 DRG

3.719 17.300 -2.898 0.1623

ATOM

49 H15 DRG

4.408 15.089 -2.066 0.1576

===================================================================
=================
0890034
ZINC08769779
IUPAC NAME: 8-benzothiazol-2-yl-5-ethyl-4-[2-(4-hexanoylpiperazin-1-yl)ethyl]-4,8,9triazabicyclo[4.3.0]nona-1,5-diene-3,7-dione
ATOM

1 C1 DRG

-13.215 -5.250 -1.909 -0.1555

ATOM

2 C2 DRG

-12.870 -3.953 -2.645 -0.1268

ATOM

3 C3 DRG

-11.851 -3.158 -1.826 -0.1201

ATOM

4 C4 DRG

-11.506 -1.861 -2.561 -0.1096

ATOM

5 C5 DRG

-10.488 -1.066 -1.742 -0.1412

ATOM

6 C6 DRG

-10.148 0.211 -2.467 0.5216

ATOM

7 O1 DRG

-10.669 0.460 -3.533 -0.5050

ATOM

8 N1 DRG

-9.265 1.076 -1.930 -0.6378

ATOM

9 C7 DRG

-8.919 2.328 -2.620 0.0863

ATOM

10 C8 DRG

-7.392 2.431 -2.706 -0.0131

ATOM

11 C9 DRG

-7.107 0.957 -0.801 -0.0280

ATOM

12 C10 DRG

-8.622 0.794 -0.637 0.0849

ATOM

13 C11 DRG

-5.373 2.547 -1.375 -0.0259

ATOM

14 C12 DRG

-4.858 2.631 0.064 0.0581

ATOM

15 N2 DRG

-3.416 2.893 0.051 -0.4958

ATOM

16 C13 DRG

-2.988 4.166 0.053 0.5494

ATOM

17 O2 DRG

-3.806 5.071 0.066 -0.5334

ATOM

18 C14 DRG

-1.622 4.477 0.042 -0.3024

ATOM

19 C15 DRG

-0.706 3.448 0.027 0.2891

ATOM

20 C16 DRG

-1.209 2.067 0.018 -0.2898

ATOM

21 C17 DRG

-2.563 1.849 0.036 0.2796

ATOM

22 C18 DRG

-3.098 0.440 0.034 -0.1094

ATOM

23 C19 DRG

-3.383 -0.000 1.471 -0.1547

ATOM

24 C20 DRG

-0.014 1.212 0.009 0.5919

ATOM

25 O3 DRG

0.002 -0.004 0.002 -0.4425

ATOM

26 N3 DRG

1.060 2.026 0.003 -0.3127

ATOM

27 N4 DRG

0.665 3.366 0.014 -0.4833

ATOM

28 H1 DRG

1.268 4.126 0.013 0.4561

ATOM

29 C21 DRG

2.375 1.593 -0.012 0.3568

ATOM

30 N5 DRG

2.838 0.364 -0.016 -0.4935

ATOM

31 C22 DRG

4.159 0.087 -0.036 0.0940

ATOM

32 C23 DRG

4.785 -1.182 -0.048 -0.0553

ATOM

33 C24 DRG

6.151 -1.289 -0.062 -0.1031

ATOM

34 C25 DRG

6.966 -0.166 -0.063 -0.0850

ATOM

35 C26 DRG

6.388 1.090 -0.051 -0.0636

ATOM

36 C27 DRG

5.021 1.207 -0.038 -0.1376

ATOM

37 S1 DRG

3.875 2.565 -0.021 0.0299

ATOM

38 H2 DRG

-12.311 -5.844 -1.777 0.0540

ATOM

39 H3 DRG

-13.639 -5.012 -0.933 0.0544

ATOM

40 H4 DRG

-13.941 -5.817 -2.492 0.0572

ATOM

41 H5 DRG

-13.774 -3.359 -2.777 0.0634

ATOM

42 H6 DRG

-12.446 -4.191 -3.620 0.0628

ATOM

43 H7 DRG

-10.948 -3.752 -1.693 0.0628

ATOM

44 H8 DRG

-12.276 -2.920 -0.850 0.0639

ATOM

45 H9 DRG

-12.410 -1.267 -2.693 0.0733

ATOM

46 H10 DRG

-11.082 -2.099 -3.537 0.0722

ATOM

47 H11 DRG

-9.584 -1.660 -1.610 0.0978

ATOM

48 H12 DRG

-10.912 -0.828 -0.767 0.1005

ATOM

49 H13 DRG

-9.312 3.176 -2.060 0.0968

ATOM

50 H14 DRG

-9.343 2.325 -3.624 0.1379

ATOM

51 H15 DRG

-7.116 3.402 -3.115 0.1453

ATOM

52 H16 DRG

-7.011 1.641 -3.353 0.1373

ATOM

53 H17 DRG

-6.729 0.188 -1.474 0.1409

ATOM

54 H18 DRG

-6.624 0.860 0.171 0.1421

ATOM

55 H19 DRG

-8.987 1.494 0.114 0.1009

ATOM

56 H20 DRG

-8.849 -0.227 -0.331 0.1341

ATOM

57 H21 DRG

-5.181 3.490 -1.885 0.1457

ATOM

58 H22 DRG

-4.862 1.739 -1.898 0.1386

ATOM

59 H23 DRG

-5.051 1.688 0.574 0.1173

ATOM

60 H24 DRG

-5.369 3.439 0.586 0.1323

ATOM

61 H25 DRG

-1.293 5.506 0.044 0.1664

ATOM

62 H26 DRG

-4.020 0.403 -0.547 0.0819

ATOM

63 H27 DRG

-2.361 -0.228 -0.412 0.1225

ATOM

64 H28 DRG

-4.121 0.668 1.916 0.0578

ATOM

65 H29 DRG

-3.770 -1.019 1.469 0.0840

ATOM

66 H30 DRG

-2.462 0.037 2.052 0.0754

ATOM

67 H31 DRG

4.179 -2.076 -0.047 0.1389

ATOM

68 H32 DRG

6.603 -2.269 -0.071 0.1418

ATOM

69 H33 DRG

8.041 -0.272 -0.074 0.1462

ATOM

70 H34 DRG

7.009 1.974 -0.052 0.1397

ATOM

71 N6 DRG

-6.831 2.305 -1.343 -0.3910

ATOM

72 H35 DRG

-7.272 3.005 -0.736 0.4325

===================================================================
=================
0347664
ZINC12040063
IUPAC NAME: (4-methoxyphenyl)-[4-[2-[4-[(methyl-(6quinolylmethyl)amino)methyl]phenoxy]ethyl]piperazin-1-yl]methanone
ATOM

1 C1 DRG

1.760 0.060 -5.296 -0.0529

ATOM

2 C2 DRG

4.023 -0.097 -4.448 0.0479

ATOM

3 C3 DRG

4.611 0.616 -5.638 -0.1844

ATOM

4 C4 DRG

5.570 -0.010 -6.413 -0.0484

ATOM

5 C5 DRG

6.108 0.639 -7.507 -0.2016

ATOM

6 C6 DRG

5.693 1.925 -7.822 0.1529

ATOM

7 C7 DRG

4.735 2.553 -7.039 -0.1398

ATOM

8 C8 DRG

4.196 1.898 -5.949 -0.0510

ATOM

9 O1 DRG

6.224 2.568 -8.895 -0.3229

ATOM

10 C9 DRG

7.205 1.860 -9.655 0.0230

ATOM

11 C10 DRG

7.683 2.738 -10.814 0.0017

ATOM

12 C11 DRG

8.411 4.999 -11.281 -0.0145

ATOM

13 C12 DRG

8.963 6.273 -10.632 0.0882

ATOM

14 N1 DRG

10.253 5.955 -10.002 -0.6307

ATOM

15 C13 DRG

10.317 4.802 -9.090 0.0530

ATOM

16 C14 DRG

9.711 3.586 -9.800 -0.0215

ATOM

17 C15 DRG

11.349 6.699 -10.252 0.5771

ATOM

18 O2 DRG

11.265 7.683 -10.962 -0.5013

ATOM

19 C16 DRG

12.649 6.320 -9.666 -0.1898

ATOM

20 C17 DRG

12.701 5.720 -8.406 -0.0715

ATOM

21 C18 DRG

13.915 5.362 -7.865 -0.2153

ATOM

22 C19 DRG

15.090 5.608 -8.566 0.1690

ATOM

23 C20 DRG

15.043 6.211 -9.818 -0.1503

ATOM

24 C21 DRG

13.832 6.566 -10.368 -0.0143

ATOM

25 O3 DRG

16.286 5.260 -8.027 -0.3051

ATOM

26 C22 DRG

16.261 4.644 -6.737 0.0219

ATOM

27 C23 DRG

2.368 -1.741 -3.797 0.0483

ATOM

28 C24 DRG

1.309 -2.667 -4.338 -0.1630

ATOM

29 C25 DRG

1.681 -3.893 -4.885 -0.1027

ATOM

30 C26 DRG

0.750 -4.752 -5.382 -0.0706

ATOM

31 C27 DRG

-0.611 -4.400 -5.351 0.1453

ATOM

32 C28 DRG

-0.987 -3.155 -4.790 -0.1158

ATOM

33 C29 DRG

0.001 -2.293 -4.286 -0.0499

ATOM

34 C30 DRG

-2.351 -2.806 -4.754 -0.0535

ATOM

35 C31 DRG

-3.256 -3.694 -5.263 -0.1613

ATOM

36 C32 DRG

-2.818 -4.904 -5.797 0.1598

ATOM

37 N2 DRG

-1.548 -5.225 -5.828 -0.4756

ATOM

38 H1 DRG

1.438 0.667 -4.450 0.1263

ATOM

39 H2 DRG

2.130 0.710 -6.089 0.1194

ATOM

40 H3 DRG

0.917 -0.522 -5.668 0.1225

ATOM

41 H4 DRG

3.743 0.633 -3.689 0.1406

ATOM

42 H5 DRG

4.760 -0.786 -4.036 0.1379

ATOM

43 H6 DRG

5.896 -1.010 -6.165 0.1404

ATOM

44 H7 DRG

6.853 0.148 -8.115 0.1402

ATOM

45 H8 DRG

4.411 3.555 -7.282 0.1461

ATOM

46 H9 DRG

3.451 2.386 -5.340 0.1446

ATOM

47 H10 DRG

8.051 1.612 -9.015 0.0909

ATOM

48 H11 DRG

6.767 0.944 -10.050 0.1144

ATOM

49 H12 DRG

8.374 2.171 -11.438 0.1563

ATOM

50 H13 DRG

6.826 3.049 -11.411 0.1456

ATOM

51 H14 DRG

9.058 4.701 -12.106 0.1393

ATOM

52 H15 DRG

7.406 5.189 -11.657 0.1448

ATOM

53 H16 DRG

8.265 6.631 -9.876 0.0953

ATOM

54 H17 DRG

9.107 7.042 -11.392 0.1403

ATOM

55 H18 DRG

9.748 5.019 -8.186 0.0969

ATOM

56 H19 DRG

11.355 4.595 -8.829 0.1587

ATOM

57 H20 DRG

9.649 2.752 -9.101 0.1367

ATOM

58 H21 DRG

10.340 3.307 -10.645 0.1413

ATOM

59 H22 DRG

11.789 5.532 -7.858 0.1405

ATOM

60 H23 DRG

13.956 4.893 -6.893 0.1402

ATOM

61 H24 DRG

15.958 6.401 -10.359 0.1474

ATOM

62 H25 DRG

13.797 7.034 -11.341 0.1446

ATOM

63 H26 DRG

15.804 5.325 -6.019 0.0620

ATOM

64 H27 DRG

15.682 3.723 -6.785 0.0595

ATOM

65 H28 DRG

17.280 4.417 -6.424 0.1107

ATOM

66 H29 DRG

1.951 -1.147 -2.984 0.1398

ATOM

67 H30 DRG

3.208 -2.329 -3.425 0.1388

ATOM

68 H31 DRG

2.726 -4.166 -4.915 0.1360

ATOM

69 H32 DRG

1.056 -5.699 -5.803 0.1474

ATOM

70 H33 DRG

-0.275 -1.340 -3.859 0.1381

ATOM

71 H34 DRG

-2.672 -1.864 -4.336 0.1464

ATOM

72 H35 DRG

-4.310 -3.458 -5.252 0.1507

ATOM

73 H36 DRG

-3.545 -5.596 -6.196 0.1724

ATOM

74 N3 DRG

2.839 -0.865 -4.890 -0.3943

ATOM

75 H37 DRG

3.100 -1.446 -5.695 0.4273

ATOM

76 N4 DRG

8.348 3.934 -10.257 -0.3981

ATOM

77 H38 DRG

7.805 4.274 -9.455 0.4317

===================================================================
=================
0872335
ZINC12191590
IUPAC NAME: [4-[2-[4-[(benzothiophen-2-ylmethyl-methylamino)methyl]phenoxy]ethyl]piperazin-1-yl]-[(4R)-2,2-dimethyltetrahydropyran-4yl]methanone
ATOM

1 C1 DRG

-15.949 -1.006 -12.048 -0.1819

ATOM

2 C2 DRG

-16.775 0.276 -12.168 0.1130

ATOM

3 C3 DRG

-16.457 1.200 -10.990 -0.1288

ATOM

4 C4 DRG

-14.978 1.594 -11.044 -0.1096

ATOM

5 H1 DRG

-14.359 0.704 -10.930 0.0970

ATOM

6 C5 DRG

-14.686 2.253 -12.396 -0.1446

ATOM

7 C6 DRG

-15.073 1.288 -13.520 0.0587

ATOM

8 O1 DRG

-16.452 0.938 -13.392 -0.3639

ATOM

9 C7 DRG

-14.674 2.566 -9.933 0.5305

ATOM

10 O2 DRG

-15.525 3.343 -9.557 -0.4990

ATOM

11 N1 DRG

-13.455 2.571 -9.358 -0.6364

ATOM

12 C8 DRG

-13.170 3.432 -8.200 0.0869

ATOM

13 C9 DRG

-11.897 4.234 -8.491 -0.0189

ATOM

14 C10 DRG

-11.131 2.586 -10.097 -0.0169

ATOM

15 C11 DRG

-12.374 1.717 -9.872 0.0801

ATOM

16 C12 DRG

-9.535 4.021 -8.978 0.0025

ATOM

17 C13 DRG

-8.987 4.322 -7.581 0.0227

ATOM

18 O3 DRG

-8.709 3.095 -6.904 -0.3236

ATOM

19 C14 DRG

-8.213 3.185 -5.642 0.1530

ATOM

20 C15 DRG

-7.921 2.033 -4.926 -0.1385

ATOM

21 C16 DRG

-7.416 2.128 -3.644 -0.0489

ATOM

22 C17 DRG

-7.201 3.369 -3.074 -0.1841

ATOM

23 C18 DRG

-7.496 4.519 -3.783 -0.0491

ATOM

24 C19 DRG

-7.996 4.430 -5.068 -0.2023

ATOM

25 C20 DRG

-6.650 3.469 -1.675 0.0477

ATOM

26 C21 DRG

-4.715 4.745 -2.378 -0.0509

ATOM

27 C22 DRG

-4.602 3.372 -0.387 0.0985

ATOM

28 C23 DRG

-3.112 3.174 -0.502 -0.2498

ATOM

29 C24 DRG

-2.150 4.107 -0.517 -0.0521

ATOM

30 C25 DRG

-0.759 3.695 -0.636 -0.1236

ATOM

31 C26 DRG

0.403 4.501 -0.672 -0.0588

ATOM

32 C27 DRG

1.635 3.939 -0.789 -0.1173

ATOM

33 C28 DRG

1.800 2.563 -0.877 -0.0621

ATOM

34 C29 DRG

0.690 1.742 -0.845 -0.0858

ATOM

35 C30 DRG

ATOM

36 S1 DRG

ATOM

37 C31 DRG

-18.265 -0.074 -12.154 -0.1434

ATOM

38 H2 DRG

-16.195 -1.511 -11.113 0.0702

ATOM

39 H3 DRG

-16.175 -1.664 -12.886 0.0724

ATOM

40 H4 DRG

-14.888 -0.757 -12.058 0.0557

ATOM

41 H5 DRG

-16.662 0.681 -10.053 0.0792

ATOM

42 H6 DRG

-17.075 2.096 -11.053 0.0902

ATOM

43 H7 DRG

-15.268 3.170 -12.487 0.0857

ATOM

44 H8 DRG

-13.624 2.487 -12.465 0.0716

ATOM

45 H9 DRG

-14.461 0.388 -13.452 0.0574

ATOM

46 H10 DRG

-14.907 1.768 -14.484 0.1031

ATOM

47 H11 DRG

-13.021 2.816 -7.313 0.0937

ATOM

48 H12 DRG

-14.003 4.116 -8.035 0.1383

ATOM

49 H13 DRG

-11.609 4.795 -7.601 0.1371

ATOM

50 H14 DRG

-12.081 4.925 -9.313 0.1403

ATOM

51 H15 DRG

-11.327 3.299 -10.897 0.1396

ATOM

52 H16 DRG

-10.289 1.951 -10.372 0.1462

ATOM

53 H17 DRG

-12.148 0.936 -9.146 0.0990

ATOM

54 H18 DRG

-12.682 1.263 -10.814 0.1342

ATOM

55 H19 DRG

-9.687 4.956 -9.518 0.1562

ATOM

56 H20 DRG

-8.823 3.399 -9.521 0.1459

ATOM

57 H21 DRG

-9.725 4.891 -7.016 0.0912

ATOM

58 H22 DRG

-8.069 4.904 -7.669 0.1148

ATOM

59 H23 DRG

-8.089 1.064 -5.371 0.1464

ATOM

60 H24 DRG

-7.188 1.232 -3.086 0.1455

-0.565 2.300 -0.733 -0.0909

-2.211 1.643 -0.649 0.0666

ATOM

61 H25 DRG

-7.332 5.487 -3.334 0.1406

ATOM

62 H26 DRG

-8.223 5.328 -5.623 0.1402

ATOM

63 H27 DRG

-6.967 2.602 -1.097 0.1400

ATOM

64 H28 DRG

-7.023 4.378 -1.202 0.1418

ATOM

65 H29 DRG

-3.629 4.719 -2.467 0.1222

ATOM

66 H30 DRG

-5.160 4.824 -3.369 0.1194

ATOM

67 H31 DRG

-5.010 5.606 -1.777 0.1268

ATOM

68 H32 DRG

-5.045 2.510 0.112 0.1442

ATOM

69 H33 DRG

-4.805 4.272 0.193 0.1505

ATOM

70 H34 DRG

-2.404 5.154 -0.441 0.1440

ATOM

71 H35 DRG

0.311 5.575 -0.606 0.1330

ATOM

72 H36 DRG

2.507 4.577 -0.815 0.1395

ATOM

73 H37 DRG

2.789 2.138 -0.969 0.1467

ATOM

74 H38 DRG

0.805 0.670 -0.912 0.1406

ATOM

75 H39 DRG

-18.853 0.840 -12.241 0.0681

ATOM

76 H40 DRG

-18.491 -0.732 -12.993 0.0710

ATOM

77 H41 DRG

-18.511 -0.578 -11.220 0.0741

ATOM

78 N2 DRG

-10.811 3.291 -8.836 -0.3976

ATOM

79 H42 DRG

-10.718 2.600 -8.083 0.4325

ATOM

80 N3 DRG

-5.173 3.490 -1.745 -0.3968

ATOM

81 H43 DRG

-4.855 2.695 -2.311 0.4292

===================================================================
=================
0977961
ZINC20388027
IUPAC NAME: 2-(1,3-benzothiazol-2-yl)-4-ethyl-5-[2-(4-hexanoylpiperazin-1-yl)ethyl]-1Hpyrazolo[5,4-d]pyridine-3,6-dione

ATOM

1 C1 DRG

-13.215 -5.250 -1.909 -0.1546

ATOM

2 C2 DRG

-12.870 -3.953 -2.645 -0.1262

ATOM

3 C3 DRG

-11.851 -3.158 -1.826 -0.1211

ATOM

4 C4 DRG

-11.506 -1.861 -2.561 -0.1056

ATOM

5 C5 DRG

-10.488 -1.066 -1.742 -0.1415

ATOM

6 C6 DRG

-10.148 0.211 -2.467 0.5143

ATOM

7 O1 DRG

-10.669 0.460 -3.533 -0.5434

ATOM

8 N1 DRG

-9.265 1.076 -1.930 -0.6158

ATOM

9 C7 DRG

-8.919 2.328 -2.620 0.1148

ATOM

10 C8 DRG

-7.392 2.431 -2.706 0.0427

ATOM

11 N2 DRG

-6.819 2.284 -1.362 -0.5294

ATOM

12 C9 DRG

-7.107 0.957 -0.801 0.0310

ATOM

13 C10 DRG

-8.622 0.794 -0.637 0.1102

ATOM

14 C11 DRG

-5.373 2.547 -1.375 0.0431

ATOM

15 C12 DRG

-4.858 2.631 0.064 0.0913

ATOM

16 N3 DRG

-3.416 2.893 0.051 -0.5011

ATOM

17 C13 DRG

-2.988 4.166 0.053 0.5315

ATOM

18 O2 DRG

-3.806 5.071 0.066 -0.5958

ATOM

19 C14 DRG

-1.622 4.477 0.042 -0.3943

ATOM

20 C15 DRG

-0.706 3.448 0.027 0.2351

ATOM

21 C16 DRG

-1.209 2.067 0.018 -0.3273

ATOM

22 C17 DRG

-2.563 1.849 0.036 0.2669

ATOM

23 C18 DRG

-3.098 0.440 0.034 -0.1051

ATOM

24 C19 DRG

-3.383 -0.000 1.471 -0.1452

ATOM

25 C20 DRG

-0.014 1.212 0.009 0.5526

ATOM

26 O3 DRG

0.002 -0.004 0.002 -0.5091

ATOM

27 N4 DRG

1.060 2.026 0.003 -0.3450

ATOM

28 N5 DRG

0.665 3.366 0.014 -0.4374

ATOM

29 C21 DRG

2.375 1.593 -0.012 0.4484

ATOM

30 N6 DRG

2.838 0.364 -0.016 -0.5604

ATOM

31 C22 DRG

4.159 0.087 -0.036 0.1308

ATOM

32 C23 DRG

4.785 -1.182 -0.048 -0.0863

ATOM

33 C24 DRG

6.151 -1.289 -0.062 -0.1057

ATOM

34 C25 DRG

6.966 -0.166 -0.063 -0.1298

ATOM

35 C26 DRG

6.388 1.090 -0.051 -0.0525

ATOM

36 C27 DRG

5.021 1.207 -0.038 -0.1810

ATOM

37 S1 DRG

3.875 2.565 -0.021 0.0196

ATOM

38 H1 DRG

-13.947 -5.822 -2.498 0.0530

ATOM

39 H2 DRG

-13.643 -5.010 -0.924 0.0535

ATOM

40 H3 DRG

-12.303 -5.850 -1.776 0.0538

ATOM

41 H4 DRG

-12.442 -4.193 -3.629 0.0619

ATOM

42 H5 DRG

-13.782 -3.353 -2.778 0.0617

ATOM

43 H6 DRG

-12.280 -2.918 -0.841 0.0624

ATOM

44 H7 DRG

-10.939 -3.758 -1.692 0.0625

ATOM

45 H8 DRG

-11.078 -2.101 -3.546 0.0692

ATOM

46 H9 DRG

-12.419 -1.261 -2.695 0.0694

ATOM

47 H10 DRG

-10.916 -0.826 -0.758 0.0940

ATOM

48 H11 DRG

-9.576 -1.666 -1.609 0.0934

ATOM

49 H12 DRG

-9.352 2.321 -3.631 0.0963

ATOM

50 H13 DRG

-9.321 3.182 -2.055 0.0772

ATOM

51 H14 DRG

-7.008 1.634 -3.359 0.0393

ATOM

52 H15 DRG

-7.114 3.411 -3.120 0.0923

ATOM

53 H16 DRG

-6.725 0.181 -1.481 0.0418

ATOM

54 H17 DRG

-6.619 0.859 0.179 0.0929

ATOM

55 H18 DRG

-8.996 1.499 0.120 0.0814

ATOM

56 H19 DRG

-8.857 -0.235 -0.328 0.0904

ATOM

57 H20 DRG

-4.857 1.732 -1.902 0.0385

ATOM

58 H21 DRG

-5.179 3.499 -1.890 0.0908

ATOM

59 H22 DRG

-5.374 3.446 0.591 0.1105

ATOM

60 H23 DRG

-5.053 1.679 0.579 0.0853

ATOM

61 H24 DRG

-1.293 5.506 0.044 0.1277

ATOM

62 H25 DRG

-4.028 0.402 -0.553 0.0771

ATOM

63 H26 DRG

-2.354 -0.234 -0.416 0.1063

ATOM

64 H27 DRG

-3.774 -1.029 1.469 0.0670

ATOM

65 H28 DRG

-4.128 0.674 1.920 0.0554

ATOM

66 H29 DRG

-2.453 0.037 2.057 0.0660

ATOM

67 H30 DRG

4.179 -2.076 -0.047 0.1271

ATOM

68 H31 DRG

6.603 -2.269 -0.071 0.1261

ATOM

69 H32 DRG

8.041 -0.272 -0.074 0.1302

ATOM

70 H33 DRG

7.009 1.974 -0.052 0.1268

===================================================================
=================
0227624
ZINC20451377
IUPAC NAME: (E)-3-(4-methoxyphenyl)-1-[4-[3-[[4-(3-pyridylmethyl)piperazin-1yl]methyl]phenoxy]-1-piperidyl]prop-2-en-1-one
ATOM

1 C1 DRG

9.121 -0.960 -18.360 0.0211

ATOM

2 O1 DRG

8.297 -2.127 -18.393 -0.3124

ATOM

3 C2 DRG

7.691 -2.487 -17.233 0.1467

ATOM

4 C3 DRG

6.876 -3.612 -17.197 -0.1547

ATOM

5 C4 DRG

6.260 -3.981 -16.023 -0.0482

ATOM

6 C5 DRG

6.455 -3.222 -14.864 -0.1248

ATOM

7 C6 DRG

7.272 -2.086 -14.907 -0.0558

ATOM

8 C7 DRG

7.888 -1.728 -16.085 -0.2137

ATOM

9 C8 DRG

5.799 -3.612 -13.607 0.0048

ATOM

10 C9 DRG

5.989 -2.877 -12.491 -0.2432

ATOM

11 C10 DRG

5.336 -3.265 -11.241 0.5565

ATOM

12 O2 DRG

4.552 -4.196 -11.227 -0.5406

ATOM

13 N1 DRG

5.604 -2.592 -10.104 -0.6157

ATOM

14 C11 DRG

5.052 -3.044 -8.819 0.1131

ATOM

15 C12 DRG

4.312 -1.875 -8.162 -0.1279

ATOM

16 C13 DRG

5.255 -0.675 -8.054 0.0869

ATOM

17 C14 DRG

5.695 -0.242 -9.455 -0.1598

ATOM

18 C15 DRG

6.451 -1.392 -10.126 0.1079

ATOM

19 O3 DRG

4.578 0.407 -7.412 -0.3134

ATOM

20 C16 DRG

5.350 1.334 -6.786 0.1386

ATOM

21 C17 DRG

6.724 1.156 -6.709 -0.2043

ATOM

22 C18 DRG

7.506 2.100 -6.071 -0.0733

ATOM

23 C19 DRG

6.922 3.223 -5.516 -0.1343

ATOM

24 C20 DRG

5.553 3.400 -5.587 -0.0538

ATOM

25 C21 DRG

4.766 2.459 -6.223 -0.1552

ATOM

26 C22 DRG

4.919 4.623 -4.975 0.0960

ATOM

27 N2 DRG

4.557 4.340 -3.580 -0.5327

ATOM

28 C23 DRG

4.156 5.569 -2.881 0.0242

ATOM

29 C24 DRG

3.865 5.247 -1.413 0.0012

ATOM

30 N3 DRG

2.805 4.232 -1.339 -0.4006

ATOM

31 C25 DRG

3.205 3.003 -2.038 -0.0017

ATOM

32 C26 DRG

3.496 3.326 -3.505 0.0202

ATOM

33 C27 DRG

2.443 3.950 0.057 0.0531

ATOM

34 C28 DRG

1.199 3.100 0.092 -0.2171

ATOM

35 C29 DRG

1.293 1.717 0.083 -0.0494

ATOM

36 C30 DRG

0.123 0.975 0.116 -0.1655

ATOM

37 C31 DRG

-1.092 1.635 0.151 0.1378

ATOM

38 N4 DRG

-1.143 2.952 0.164 -0.4751

ATOM

39 C32 DRG

-0.050 3.690 0.133 0.1309

ATOM

40 H1 DRG

9.548 -0.784 -19.358 0.1061

ATOM

41 H2 DRG

9.935 -1.107 -17.635 0.0591

ATOM

42 H3 DRG

8.516 -0.092 -18.061 0.0588

ATOM

43 H4 DRG

6.726 -4.198 -18.092 0.1378

ATOM

44 H5 DRG

5.626 -4.856 -15.997 0.1379

ATOM

45 H6 DRG

7.422 -1.494 -14.016 0.1281

ATOM

46 H7 DRG

8.522 -0.855 -16.118 0.1330

ATOM

47 H8 DRG

5.154 -4.502 -13.577 0.1402

ATOM

48 H9 DRG

6.634 -1.987 -12.521 0.1324

ATOM

49 H10 DRG

4.355 -3.877 -8.992 0.1066

ATOM

50 H11 DRG

5.871 -3.381 -8.167 0.0724

ATOM

51 H12 DRG

3.439 -1.603 -8.774 0.0824

ATOM

52 H13 DRG

3.977 -2.171 -7.157 0.0865

ATOM

53 H14 DRG

6.122 -0.906 -7.418 0.0792

ATOM

54 H15 DRG

4.809 0.016 -10.054 0.0840

ATOM

55 H16 DRG

6.353 0.636 -9.377 0.0836

ATOM

56 H17 DRG

7.385 -1.593 -9.581 0.0742

ATOM

57 H18 DRG

6.685 -1.127 -11.168 0.0978

ATOM

58 H19 DRG

7.181 0.281 -7.146 0.1329

ATOM

59 H20 DRG

8.576 1.962 -6.011 0.1291

ATOM

60 H21 DRG

7.536 3.962 -5.023 0.1255

ATOM

61 H22 DRG

3.697 2.600 -6.283 0.1251

ATOM

62 H23 DRG

5.631 5.460 -5.007 0.1008

ATOM

63 H24 DRG

4.014 4.889 -5.542 0.0579

ATOM

64 H25 DRG

4.970 6.307 -2.940 0.1260

ATOM

65 H26 DRG

3.253 5.982 -3.353 0.0622

ATOM

66 H27 DRG

4.777 4.861 -0.935 0.1369

ATOM

67 H28 DRG

3.538 6.160 -0.895 0.1385

ATOM

68 H29 DRG

4.109 2.591 -1.566 0.1359

ATOM

69 H30 DRG

2.391 2.266 -1.978 0.1310

ATOM

70 H31 DRG

2.585 3.713 -3.984 0.0606

ATOM

71 H32 DRG

3.825 2.414 -4.024 0.1277

ATOM

72 H33 DRG

3.268 3.413 0.548 0.1365

ATOM

73 H34 DRG

2.256 4.896 0.586 0.1424

ATOM

74 H35 DRG

2.256 1.228 0.050 0.1437

ATOM

75 H36 DRG

0.159 -0.104 0.110 0.1508

ATOM

76 H37 DRG

-2.008 1.064 0.173 0.1707

ATOM

77 H38 DRG

-0.132 4.766 0.140 0.1625

ATOM

78 H39 DRG

1.913 4.635 -1.843 0.4375

===================================================================
=================
0443935
ZINC02060288

IUPAC NAME: 1-naphthyl-diphenyl-BLAH

ATOM

1 C1 DRG

1.408 -0.863 0.508 -0.1094

ATOM

2 C2 DRG

0.224 -0.198 0.248 -0.1183

ATOM

3 C3 DRG

0.214 1.176 0.122 -0.0931

ATOM

4 C4 DRG

1.402 1.894 0.259 -0.0228

ATOM

5 C5 DRG

2.593 1.218 0.522 -0.0857

ATOM

6 C6 DRG

2.590 -0.156 0.645 -0.1161

ATOM

7 C7 DRG

1.399 3.369 0.124 -0.0677

ATOM

8 C8 DRG

1.681 4.355 1.170 -0.1454

ATOM

9 C9 DRG

2.035 4.295 2.582 0.3499

ATOM

10 N1 DRG

2.232 3.323 3.450 -0.5004

ATOM

11 C10 DRG

2.543 3.840 4.642 0.3156

ATOM

12 N2 DRG

2.549 5.157 4.559 -0.2940

ATOM

13 N3 DRG

2.224 5.486 3.237 -0.3488

ATOM

14 C11 DRG

2.079 6.656 2.565 0.4077

ATOM

15 N4 DRG

1.762 6.709 1.303 -0.4617

ATOM

16 C12 DRG

1.556 5.610 0.565 0.2541

ATOM

17 O1 DRG

1.228 5.416 -0.725 -0.1387

ATOM

18 C13 DRG

1.135 4.104 -1.015 0.0851

ATOM

19 C14 DRG

0.800 3.541 -2.337 -0.0328

ATOM

20 C15 DRG

1.566 2.501 -2.871 -0.0754

ATOM

21 C16 DRG

1.243 1.977 -4.105 -0.1175

ATOM

22 C17 DRG

0.172 2.486 -4.819 -0.0981

ATOM

23 C18 DRG

-0.586 3.519 -4.299 -0.1197

ATOM

24 C19 DRG

-0.280 4.050 -3.063 -0.0871

ATOM

25 C20 DRG

2.833 3.057 5.867 -0.0161

ATOM

26 C21 DRG

2.002 2.018 6.245 -0.0582

ATOM

27 C22 DRG

2.268 1.278 7.392 -0.1212

ATOM

28 C23 DRG

3.349 1.555 8.173 -0.0809

ATOM

29 C24 DRG

4.219 2.603 7.826 -0.0543

ATOM

30 C25 DRG

3.966 3.362 6.658 -0.0207

ATOM

31 C26 DRG

4.831 4.411 6.317 -0.1071

ATOM

32 C27 DRG

5.909 4.681 7.105 -0.1071

ATOM

33 C28 DRG

6.163 3.931 8.252 -0.1152

ATOM

34 C29 DRG

5.341 2.909 8.616 -0.1016

ATOM

35 H1 DRG

1.411 -1.939 0.606 0.1234

ATOM

36 H2 DRG

-0.695 -0.755 0.143 0.1246

ATOM

37 H3 DRG

-0.711 1.694 -0.086 0.1200

ATOM

38 H4 DRG

3.516 1.768 0.629 0.1182

ATOM

39 H5 DRG

3.512 -0.682 0.848 0.1245

ATOM

40 H6 DRG

2.233 7.583 3.098 0.2314

ATOM

41 H7 DRG

2.404 2.106 -2.317 0.1292

ATOM

42 H8 DRG

1.831 1.169 -4.517 0.1319

ATOM

43 H9 DRG

-0.072 2.074 -5.787 0.1291

ATOM

44 H10 DRG

-1.420 3.911 -4.861 0.1312

ATOM

45 H11 DRG

-0.873 4.856 -2.658 0.1294

ATOM

46 H12 DRG

1.138 1.778 5.643 0.1319

ATOM

47 H13 DRG

1.607 0.471 7.668 0.1336

ATOM

48 H14 DRG

3.538 0.968 9.060 0.1341

ATOM

49 H15 DRG

4.647 5.001 5.430 0.1270

ATOM

50 H16 DRG

6.576 5.486 6.837 0.1248

ATOM

51 H17 DRG

7.024 4.164 8.860 0.1263

ATOM

52 H18 DRG

5.550 2.336 9.508 0.1316

===================================================================
=================
0884322
ZINC12247323
IUPAC NAME: ethyl 4-[4-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-methyl-amino]-1piperidyl]benzoyl]piperazine-1-carboxylate
ATOM

1 C1 DRG

7.264 1.500 -4.048 -0.1547

ATOM

2 C2 DRG

5.952 2.228 -4.345 0.0823

ATOM

3 O1 DRG

4.893 1.674 -3.520 -0.3684

ATOM

4 C3 DRG

3.665 2.208 -3.660 0.6532

ATOM

5 O2 DRG

3.483 3.113 -4.451 -0.5693

ATOM

6 N1 DRG

2.638 1.740 -2.924 -0.5981

ATOM

7 C4 DRG

1.293 2.313 -3.067 0.1133

ATOM

8 C5 DRG

0.807 2.774 -1.687 0.0814

ATOM

9 N2 DRG

1.013 1.680 -0.728 -0.6094

ATOM

10 C6 DRG

2.359 1.110 -0.581 0.0973

ATOM

11 C7 DRG

2.843 0.646 -1.964 0.0987

ATOM

12 C8 DRG

-0.014 1.212 0.009 0.5621

ATOM

13 O3 DRG

0.143 0.240 0.722 -0.5262

ATOM

14 C9 DRG

-1.331 1.874 -0.056 -0.1465

ATOM

15 C10 DRG

-1.410 3.267 -0.146 -0.0630

ATOM

16 C11 DRG

-2.640 3.882 -0.213 -0.1746

ATOM

17 C12 DRG

-3.804 3.119 -0.177 0.1242

ATOM

18 C13 DRG

-3.728 1.732 -0.081 -0.1400

ATOM

19 C14 DRG

-2.502 1.111 -0.021 -0.0344

ATOM

20 N3 DRG

-5.044 3.744 -0.238 -0.4887

ATOM

21 C15 DRG

-5.878 3.371 0.911 0.0583

ATOM

22 C16 DRG

-7.281 3.957 0.738 -0.1421

ATOM

23 C17 DRG

-7.182 5.482 0.628 0.0284

ATOM

24 C18 DRG

-6.269 5.843 -0.547 -0.1392

ATOM

25 C19 DRG

-4.896 5.201 -0.336 0.0498

ATOM

26 C20 DRG

-8.449 7.498 0.192 -0.0547

ATOM

27 C21 DRG

-9.423 5.718 1.514 -0.0309

ATOM

28 C22 DRG

-10.855 6.101 1.135 0.1190

ATOM

29 N4 DRG

-11.757 5.773 2.243 -0.3898

ATOM

30 C23 DRG

-12.090 6.592 3.263 0.0822

ATOM

31 C24 DRG

-12.942 5.918 4.071 -0.2522

ATOM

32 C25 DRG

-13.135 4.644 3.526 0.0991

ATOM

33 N5 DRG

-12.429 4.559 2.427 -0.2949

ATOM

34 C26 DRG

-14.009 3.560 4.101 -0.0826

ATOM

35 C27 DRG

-11.602 8.003 3.466 -0.0961

ATOM

36 H1 DRG

7.149 0.439 -4.269 0.0679

ATOM

37 H2 DRG

8.059 1.916 -4.667 0.0852

ATOM

38 H3 DRG

7.520 1.626 -2.996 0.0675

ATOM

39 H4 DRG

5.696 2.102 -5.397 0.0721

ATOM

40 H5 DRG

6.067 3.289 -4.124 0.0717

ATOM

41 H6 DRG

0.613 1.558 -3.460 0.0792

ATOM

42 H7 DRG

1.326 3.165 -3.747 0.1113

ATOM

43 H8 DRG

-0.253 3.023 -1.737 0.1098

ATOM

44 H9 DRG

1.375 3.650 -1.371 0.0802

ATOM

45 H10 DRG

3.037 1.869 -0.189 0.0784

ATOM

46 H11 DRG

2.325 0.261 0.101 0.1112

ATOM

47 H12 DRG

2.274 -0.229 -2.279 0.0793

ATOM

48 H13 DRG

3.903 0.395 -1.917 0.1087

ATOM

49 H14 DRG

-0.508 3.860 -0.169 0.1366

ATOM

50 H15 DRG

-2.701 4.957 -0.288 0.1342

ATOM

51 H16 DRG

-4.633 1.143 -0.055 0.1342

ATOM

52 H17 DRG

-2.444 0.035 0.053 0.1389

ATOM

53 H18 DRG

-5.944 2.285 0.975 0.1064

ATOM

54 H19 DRG

-5.432 3.762 1.826 0.0590

ATOM

55 H20 DRG

-7.895 3.694 1.599 0.0972

ATOM

56 H21 DRG

-7.734 3.556 -0.169 0.1004

ATOM

57 H22 DRG

-6.766 5.887 1.551 0.1392

ATOM

58 H23 DRG

-6.160 6.926 -0.603 0.0999

ATOM

59 H24 DRG

-6.705 5.472 -1.474 0.0995

ATOM

60 H25 DRG

-4.454 5.584 0.585 0.0608

ATOM

61 H26 DRG

-4.248 5.445 -1.178 0.1076

ATOM

62 H27 DRG

-7.829 7.709 -0.679 0.1301

ATOM

63 H28 DRG

-9.453 7.890 0.028 0.1237

ATOM

64 H29 DRG

-8.014 7.972 1.072 0.1269

ATOM

65 H30 DRG

-9.374 4.648 1.718 0.1408

ATOM

66 H31 DRG

-9.122 6.272 2.403 0.1360

ATOM

67 H32 DRG

-10.904 7.170 0.931 0.1101

ATOM

68 H33 DRG

-11.156 5.547 0.246 0.1152

ATOM

69 H34 DRG

-13.392 6.297 4.976 0.1560

ATOM

70 H35 DRG

-15.017 3.652 3.695 0.0849

ATOM

71 H36 DRG

-13.600 2.585 3.838 0.0770

ATOM

72 H37 DRG

-14.044 3.659 5.186 0.0848

ATOM

73 H38 DRG

-12.281 8.697 2.971 0.0874

ATOM

74 H39 DRG

-11.569 8.226 4.533 0.0948

ATOM

75 H40 DRG

-10.603 8.106 3.042 0.0622

ATOM

76 N6 DRG

-8.530 6.034 0.379 -0.3907

ATOM

77 H41 DRG

-8.912 5.609 -0.474 0.4306

===================================================================
=================
0588640
ZINC19114279
IUPAC NAME: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[6-[4-(2-pyridyl)piperazin-1yl]pyridazin-3-yl]oxy-acetamide
ATOM

1 C1 DRG

-2.458 -4.370 0.004 0.0691

ATOM

2 N1 DRG

-1.118 -4.962 -0.012 -0.6136

ATOM

3 C2 DRG

-0.962 -6.419 -0.021 0.1223

ATOM

4 C3 DRG

-0.893 -6.933 1.418 -0.0911

ATOM

5 C4 DRG

-0.732 -8.431 1.409 -0.0802

ATOM

6 C5 DRG

-1.849 -9.245 1.422 -0.1119

ATOM

7 C6 DRG

-1.706 -10.620 1.408 -0.1708

ATOM

8 C7 DRG

-0.441 -11.185 1.393 0.0973

ATOM

9 C8 DRG

0.684 -10.366 1.386 0.1024

ATOM

10 C9 DRG

0.533 -8.988 1.394 -0.1647

ATOM

11 O1 DRG

1.927 -10.916 1.370 -0.3065

ATOM

12 C10 DRG

3.036 -10.014 1.364 0.0253

ATOM

13 O2 DRG

-0.299 -12.538 1.384 -0.3070

ATOM

14 C11 DRG

-1.497 -13.316 1.392 0.0260

ATOM

15 C12 DRG

-0.030 -4.167 -0.019 0.5163

ATOM

16 O3 DRG

1.079 -4.657 -0.032 -0.5145

ATOM

17 C13 DRG

-0.192 -2.669 -0.009 0.0514

ATOM

18 O4 DRG

1.097 -2.051 -0.019 -0.2754

ATOM

19 C14 DRG

1.130 -0.693 -0.012 0.2447

ATOM

20 C15 DRG

2.352 -0.024 -0.021 -0.1046

ATOM

21 C16 DRG

2.336 1.360 -0.013 -0.0945

ATOM

22 C17 DRG

1.095 1.999 0.002 0.2280

ATOM

23 N2 DRG

-0.015 1.279 0.009 -0.2419

ATOM

24 N3 DRG

0.002 -0.004 0.002 -0.2812

ATOM

25 N4 DRG

1.026 3.390 0.010 -0.4680

ATOM

26 C18 DRG

1.773 3.948 1.146 0.0582

ATOM

27 C19 DRG

1.739 5.477 1.074 0.0617

ATOM

28 N5 DRG

0.343 5.934 1.089 -0.4804

ATOM

29 C20 DRG

-0.404 5.376 -0.047 0.0678

ATOM

30 C21 DRG

-0.370 3.848 0.025 0.0612

ATOM

31 C22 DRG

0.274 7.323 1.097 0.3108

ATOM

32 C23 DRG

0.920 8.040 2.099 -0.1863

ATOM

33 C24 DRG

0.844 9.420 2.094 -0.0531

ATOM

34 C25 DRG

0.120 10.041 1.084 -0.1998

ATOM

35 C26 DRG

-0.497 9.267 0.121 0.1267

ATOM

36 N6 DRG

-0.402 7.951 0.147 -0.5190

ATOM

37 H1 DRG

-2.801 -4.218 -1.020 0.0644

ATOM

38 H2 DRG

-3.145 -5.039 0.521 0.0795

ATOM

39 H3 DRG

-2.426 -3.411 0.522 0.0756

ATOM

40 H4 DRG

-1.813 -6.873 -0.529 0.0843

ATOM

41 H5 DRG

-0.043 -6.682 -0.545 0.0880

ATOM

42 H6 DRG

-0.042 -6.479 1.926 0.0767

ATOM

43 H7 DRG

-1.812 -6.670 1.942 0.0763

ATOM

44 H8 DRG

-2.835 -8.806 1.438 0.1270

ATOM

45 H9 DRG

-2.581 -11.254 1.413 0.1359

ATOM

46 H10 DRG

1.405 -8.350 1.389 0.1368

ATOM

47 H11 DRG

3.966 -10.581 1.351 0.1015

ATOM

48 H12 DRG

2.984 -9.381 0.477 0.0564

ATOM

49 H13 DRG

3.002 -9.390 2.257 0.0552

ATOM

50 H14 DRG

-2.073 -13.088 2.289 0.0549

ATOM

51 H15 DRG

-2.091 -13.078 0.509 0.0550

ATOM

52 H16 DRG

-1.242 -14.376 1.383 0.1010

ATOM

53 H17 DRG

-0.733 -2.367 0.887 0.1007

ATOM

54 H18 DRG

-0.750 -2.358 -0.893 0.1010

ATOM

55 H19 DRG

3.285 -0.569 -0.032 0.1623

ATOM

56 H20 DRG

3.254 1.928 -0.019 0.1605

ATOM

57 H21 DRG

1.316 3.618 2.079 0.0621

ATOM

58 H22 DRG

2.806 3.605 1.105 0.0963

ATOM

59 H23 DRG

2.220 5.808 0.154 0.0606

ATOM

60 H24 DRG

2.268 5.893 1.931 0.0967

ATOM

61 H25 DRG

0.053 5.706 -0.980 0.0620

ATOM

62 H26 DRG

-1.438 5.720 -0.007 0.0978

ATOM

63 H27 DRG

-0.899 3.431 -0.832 0.0988

ATOM

64 H28 DRG

-0.851 3.517 0.946 0.0637

ATOM

65 H29 DRG

1.475 7.525 2.869 0.1356

ATOM

66 H30 DRG

1.335 10.003 2.859 0.1365

ATOM

67 H31 DRG

0.041 11.117 1.052 0.1352

ATOM

68 H32 DRG

-1.061 9.746 -0.666 0.1572

===================================================================
=================
0985075
ZINC20508667
IUPAC NAME: 1,4-bis(4-cinnamylpiperazin-1-yl)butane-1,4-dione
ATOM

1 C1 DRG

-2.838 2.860 8.035 -0.1200

ATOM

2 C2 DRG

-2.945 1.486 7.908 -0.1187

ATOM

3 C3 DRG

-2.437 0.853 6.792 -0.1087

ATOM

4 C4 DRG

-1.816 1.600 5.791 -0.0573

ATOM

5 C5 DRG

-1.707 2.984 5.929 -0.1151

ATOM

6 C6 DRG

-2.224 3.606 7.046 -0.1181

ATOM

7 C7 DRG

-1.270 0.928 4.594 -0.1046

ATOM

8 C8 DRG

-0.680 1.640 3.644 -0.1527

ATOM

9 C9 DRG

-0.123 0.955 2.423 0.0844

ATOM

10 N1 DRG

-0.701 1.560 1.216 -0.5317

ATOM

11 C10 DRG

-0.013 1.086 0.008 0.0391

ATOM

12 C11 DRG

-0.755 1.594 -1.233 0.1142

ATOM

13 N2 DRG

-0.893 3.055 -1.129 -0.6139

ATOM

14 C12 DRG

-1.451 3.614 0.112 0.1070

ATOM

15 C13 DRG

-0.681 3.026 1.300 0.0328

ATOM

16 C14 DRG

-0.519 3.859 -2.143 0.5174

ATOM

17 O1 DRG

-0.061 3.380 -3.159 -0.5424

ATOM

18 C15 DRG

-0.670 5.353 -2.016 -0.1258

ATOM

19 C16 DRG

-0.175 6.027 -3.297 -0.1260

ATOM

20 C17 DRG

-0.325 7.521 -3.169 0.5175

ATOM

21 O2 DRG

-0.783 7.999 -2.153 -0.5428

ATOM

22 N3 DRG

0.049 8.325 -4.184 -0.6150

ATOM

23 C18 DRG

0.612 7.766 -5.422 0.1072

ATOM

24 C19 DRG

-0.163 8.353 -6.612 0.0394

ATOM

25 N4 DRG

-0.142 9.820 -6.528 -0.5334

ATOM

26 C20 DRG

-0.831 10.294 -5.321 0.0408

ATOM

27 C21 DRG

-0.090 9.786 -4.080 0.1140

ATOM

28 C22 DRG

-0.719 10.425 -7.736 0.0830

ATOM

29 C23 DRG

0.158 10.114 -8.921 -0.1363

ATOM

30 C24 DRG

-0.358 9.527 -9.992 -0.1194

ATOM

31 C25 DRG

0.502 9.222 -11.155 -0.0559

ATOM

32 C26 DRG

1.856 9.556 -11.131 -0.1144

ATOM

33 C27 DRG

2.655 9.263 -12.217 -0.1181

ATOM

34 C28 DRG

2.113 8.652 -13.333 -0.1204

ATOM

35 C29 DRG

0.769 8.323 -13.366 -0.1190

ATOM

36 C30 DRG

-0.039 8.605 -12.284 -0.1104

ATOM

37 H1 DRG

-3.237 3.351 8.911 0.1223

ATOM

38 H2 DRG

-3.426 0.909 8.683 0.1237

ATOM

39 H3 DRG

-2.521 -0.220 6.694 0.1241

ATOM

40 H4 DRG

-1.223 3.568 5.160 0.1221

ATOM

41 H5 DRG

-2.144 4.678 7.152 0.1233

ATOM

42 H6 DRG

-1.353 -0.164 4.490 0.1229

ATOM

43 H7 DRG

-0.597 2.732 3.748 0.1192

ATOM

44 H8 DRG

0.970 1.071 2.404 0.0473

ATOM

45 H9 DRG

-0.378 -0.115 2.455 0.0857

ATOM

46 H10 DRG

1.019 1.467 0.001 0.0403

ATOM

47 H11 DRG

0.002 -0.014 0.003 0.0907

ATOM

48 H12 DRG

-0.181 1.335 -2.135 0.0983

ATOM

49 H13 DRG

-1.749 1.125 -1.283 0.0771

ATOM

50 H14 DRG

-1.344 4.709 0.101 0.0942

ATOM

51 H15 DRG

-2.516 3.350 0.188 0.0811

ATOM

52 H16 DRG

-1.155 3.346 2.240 0.0961

ATOM

53 H17 DRG

0.360 3.381 1.275 0.0408

ATOM

54 H18 DRG

-1.729 5.602 -1.856 0.1030

ATOM

55 H19 DRG

-0.076 5.709 -1.161 0.1022

ATOM

56 H20 DRG

0.885 5.777 -3.457 0.1030

ATOM

57 H21 DRG

-0.768 5.670 -4.152 0.1023

ATOM

58 H22 DRG

1.676 8.035 -5.495 0.0810

ATOM

59 H23 DRG

0.511 6.671 -5.409 0.0942

ATOM

60 H24 DRG

0.310 8.031 -7.552 0.0932

ATOM

61 H25 DRG

-1.203 7.997 -6.584 0.0402

ATOM

62 H26 DRG

-0.847 11.394 -5.315 0.0909

ATOM

63 H27 DRG

-1.863 9.913 -5.314 0.0401

ATOM

64 H28 DRG

-0.660 10.036 -3.173 0.0983

ATOM

65 H29 DRG

0.908 10.245 -4.025 0.0768

ATOM

66 H30 DRG

-1.725 10.014 -7.906 0.0412

ATOM

67 H31 DRG

-0.785 11.515 -7.604 0.0894

ATOM

68 H32 DRG

1.227 10.374 -8.898 0.1238

ATOM

69 H33 DRG

-1.427 9.268 -10.015 0.1187

ATOM

70 H34 DRG

2.280 10.038 -10.262 0.1250

ATOM

71 H35 DRG

3.705 9.517 -12.198 0.1233

ATOM

72 H36 DRG

2.741 8.429 -14.183 0.1220

ATOM

73 H37 DRG

0.352 7.846 -14.240 0.1232

ATOM

74 H38 DRG

-1.088 8.349 -12.310 0.1227

===================================================================
=================
0128501
ZINC11910554
IUPAC NAME: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-2-[6-[4-(2-pyridyl)piperazin-1yl]pyridazin-3-yl]oxy-acetamide
ATOM

1 C1 DRG

-4.500 0.283 -1.397 -0.0982

ATOM

2 C2 DRG

-4.215 -1.197 -1.407 0.0827

ATOM

3 C3 DRG

-5.149 -2.161 -1.403 -0.2015

ATOM

4 C4 DRG

-4.441 -3.443 -1.416 -0.1047

ATOM

5 C5 DRG

-4.851 -4.778 -1.419 -0.0699

ATOM

6 C6 DRG

-3.916 -5.774 -1.433 -0.1459

ATOM

7 C7 DRG

-2.561 -5.470 -1.444 -0.0986

ATOM

8 C8 DRG

-2.135 -4.160 -1.442 -0.1317

ATOM

9 C9 DRG

-3.070 -3.130 -1.434 0.0958

ATOM

10 N1 DRG

-2.967 -1.757 -1.422 -0.4808

ATOM

11 C10 DRG

-1.709 -1.007 -1.430 0.0975

ATOM

12 C11 DRG

-1.257 -0.754 0.010 0.1013

ATOM

13 N2 DRG

0.002 -0.004 0.002 -0.6104

ATOM

14 C12 DRG

1.281 -0.719 -0.014 0.0678

ATOM

15 C13 DRG

-0.016 1.344 0.009 0.5158

ATOM

16 O1 DRG

-1.075 1.936 0.018 -0.5091

ATOM

17 C14 DRG

1.278 2.115 0.001 0.0515

ATOM

18 O2 DRG

0.998 3.516 0.011 -0.2706

ATOM

19 C15 DRG

2.064 4.358 0.006 0.2595

ATOM

20 C16 DRG

1.864 5.737 0.009 -0.1013

ATOM

21 C17 DRG

2.980 6.555 0.009 -0.0899

ATOM

22 C18 DRG

4.236 5.948 -0.006 0.2138

ATOM

23 N3 DRG

4.328 4.628 -0.014 -0.2390

ATOM

24 N4 DRG

3.292 3.871 -0.009 -0.2807

ATOM

25 N5 DRG

5.390 6.728 -0.013 -0.4687

ATOM

26 C19 DRG

5.388 7.662 -1.148 0.0493

ATOM

27 C20 DRG

6.630 8.553 -1.074 0.0567

ATOM

28 N6 DRG

7.835 7.712 -1.089 -0.4796

ATOM

29 C21 DRG

7.837 6.779 0.045 0.0183

ATOM

30 C22 DRG

6.595 5.887 -0.028 0.0649

ATOM

31 C23 DRG

8.986 8.491 -1.096 0.3694

ATOM

32 C24 DRG

9.172 9.439 -2.097 -0.1509

ATOM

33 C25 DRG

10.321 10.208 -2.091 0.0366

ATOM

34 C26 DRG

11.252 10.001 -1.080 -0.1472

ATOM

35 C27 DRG

11.003 9.042 -0.119 0.1474

ATOM

36 H1 DRG

-4.578 0.645 -2.422 0.0760

ATOM

37 H2 DRG

-5.438 0.469 -0.873 0.0857

ATOM

38 H3 DRG

-3.690 0.805 -0.887 0.0730

ATOM

39 H4 DRG

-6.220 -2.018 -1.393 0.1474

ATOM

40 H5 DRG

-5.903 -5.022 -1.411 0.1228

ATOM

41 H6 DRG

-4.233 -6.807 -1.435 0.1230

ATOM

42 H7 DRG

-1.834 -6.269 -1.455 0.1246

ATOM

43 H8 DRG

-1.079 -3.934 -1.451 0.1145

ATOM

44 H9 DRG

-1.857 -0.054 -1.937 0.0919

ATOM

45 H10 DRG

-0.946 -1.583 -1.954 0.0878

ATOM

46 H11 DRG

-1.108 -1.707 0.517 0.0901

ATOM

47 H12 DRG

-2.019 -0.178 0.534 0.0947

ATOM

48 H13 DRG

1.607 -0.902 1.010 0.0678

ATOM

49 H14 DRG

1.158 -1.671 -0.532 0.0810

ATOM

50 H15 DRG

2.027 -0.117 -0.532 0.0769

ATOM

51 H16 DRG

1.862 1.854 0.884 0.1039

ATOM

52 H17 DRG

1.845 1.864 -0.896 0.1033

ATOM

53 H18 DRG

0.868 6.155 0.016 0.1676

ATOM

54 H19 DRG

2.882 7.631 0.016 0.1622

ATOM

55 H20 DRG

5.399 7.099 -2.081 0.0708

ATOM

56 H21 DRG

4.493 8.282 -1.107 0.1124

ATOM

57 H22 DRG

6.605 9.136 -0.153 0.0832

ATOM

58 H23 DRG

6.646 9.227 -1.931 0.1163

ATOM

59 H24 DRG

7.826 7.341 0.979 0.0805

ATOM

60 H25 DRG

8.733 6.158 0.005 0.1060

ATOM

61 H26 DRG

6.580 5.214 0.828 0.1147

ATOM

62 H27 DRG

6.620 5.304 -0.949 0.0762

ATOM

63 H28 DRG

8.427 9.574 -2.868 0.1863

ATOM

64 H29 DRG

10.493 10.951 -2.855 0.1793

ATOM

65 H30 DRG

12.160 10.584 -1.047 0.1874

ATOM

66 H31 DRG

11.724 8.878 0.669 0.1976

ATOM

67 N7 DRG

9.882 8.274 -0.090 -0.5237

ATOM

68 H32 DRG

9.720 7.573 0.643 0.4694

===================================================================
=================
0203161
ZINC12217375
IUPAC NAME: (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-[(4R)-2,2dimethyltetrahydropyran-4-yl]-1,3-dioxo-isoindolin-4-yl]piperidine-3-carboxamide

ATOM

1 C1 DRG

8.451 4.643 1.733 -0.0741

ATOM

2 C2 DRG

7.549 3.823 0.847 0.0752

ATOM

3 C3 DRG

7.568 3.806 -0.551 -0.2724

ATOM

4 C4 DRG

6.613 2.943 -0.970 0.0846

ATOM

5 N1 DRG

6.004 2.441 0.124 -0.3719

ATOM

6 N2 DRG

6.611 3.006 1.253 -0.2964

ATOM

7 C5 DRG

4.906 1.471 0.131 0.1368

ATOM

8 C6 DRG

3.569 2.214 0.106 -0.1483

ATOM

9 C7 DRG

2.422 1.201 0.113 0.1226

ATOM

10 N3 DRG

1.142 1.913 0.088 -0.7288

ATOM

11 C8 DRG

-0.014 1.220 0.089 0.5230

ATOM

12 O1 DRG

0.005 0.007 0.111 -0.5362

ATOM

13 C9 DRG

-1.331 1.952 0.058 -0.1053

ATOM

14 H1 DRG

-1.413 2.592 0.937 0.1112

ATOM

15 C10 DRG

-1.409 2.809 -1.208 -0.1139

ATOM

16 C11 DRG

-2.774 3.502 -1.262 -0.1144

ATOM

17 C12 DRG

-3.879 2.444 -1.228 0.0576

ATOM

18 N4 DRG

-3.761 1.651 0.003 -0.4848

ATOM

19 C13 DRG

-2.478 0.939 0.054 0.0682

ATOM

20 C14 DRG

-4.825 0.770 0.130 0.1903

ATOM

21 C15 DRG

-4.609 -0.608 0.054 -0.1483

ATOM

22 C16 DRG

-5.664 -1.486 0.179 -0.0659

ATOM

23 C17 DRG

-6.955 -1.017 0.384 -0.0661

ATOM

24 C18 DRG

-7.190 0.345 0.463 -0.1179

ATOM

25 C19 DRG

-6.115 1.252 0.340 -0.1683

ATOM

26 C20 DRG

-6.703 2.595 0.476 0.5788

ATOM

27 O2 DRG

-6.092 3.645 0.422 -0.4563

ATOM

28 N5 DRG

-8.028 2.468 0.669 -0.5739

ATOM

29 C21 DRG

-8.396 1.174 0.667 0.5749

ATOM

30 O3 DRG

-9.526 0.757 0.819 -0.4552

ATOM

31 C22 DRG

-8.951 3.592 0.847 0.1424

ATOM

32 H2 DRG

-8.398 4.530 0.794 0.1104

ATOM

33 C23 DRG

-9.640 3.479 2.210 -0.1719

ATOM

34 C24 DRG

-10.659 4.612 2.354 0.0648

ATOM

35 O4 DRG

-11.601 4.542 1.282 -0.3672

ATOM

36 C25 DRG

-11.020 4.689 -0.015 0.1180

ATOM

37 C26 DRG

-10.016 3.559 -0.254 -0.1578

ATOM

38 C27 DRG

-12.120 4.627 -1.077 -0.1383

ATOM

39 C28 DRG

-10.302 6.038 -0.103 -0.1839

ATOM

40 C29 DRG

6.285 2.607 -2.402 -0.0939

ATOM

41 H3 DRG

9.349 4.071 1.966 0.0771

ATOM

42 H4 DRG

8.729 5.562 1.217 0.0778

ATOM

43 H5 DRG

7.927 4.890 2.657 0.0721

ATOM

44 H6 DRG

8.231 4.376 -1.185 0.1465

ATOM

45 H7 DRG

4.966 0.861 1.032 0.0995

ATOM

46 H8 DRG

4.982 0.830 -0.747 0.0962

ATOM

47 H9 DRG

3.510 2.824 -0.796 0.0763

ATOM

48 H10 DRG

3.493 2.855 0.984 0.0814

ATOM

49 H11 DRG

2.482 0.591 1.014 0.0741

ATOM

50 H12 DRG

2.499 0.560 -0.766 0.0729

ATOM

51 H13 DRG

1.126 2.882 0.071 0.4029

ATOM

52 H14 DRG

-0.620 3.560 -1.189 0.0740

ATOM

53 H15 DRG

-1.288 2.174 -2.086 0.0692

ATOM

54 H16 DRG

-2.879 4.166 -0.405 0.0813

ATOM

55 H17 DRG

-2.852 4.080 -2.183 0.0794

ATOM

56 H18 DRG

-4.852 2.935 -1.252 0.0915

ATOM

57 H19 DRG

-3.782 1.789 -2.093 0.0466

ATOM

58 H20 DRG

-2.388 0.290 -0.817 0.0605

ATOM

59 H21 DRG

-2.434 0.336 0.962 0.0932

ATOM

60 H22 DRG

-3.611 -0.988 -0.105 0.1480

ATOM

61 H23 DRG

-5.485 -2.550 0.118 0.1450

ATOM

62 H24 DRG

-7.774 -1.713 0.482 0.1431

ATOM

63 H25 DRG

-10.150 2.519 2.282 0.0904

ATOM

64 H26 DRG

-8.894 3.557 3.002 0.0797

ATOM

65 H27 DRG

-11.182 4.512 3.305 0.1025

ATOM

66 H28 DRG

-10.143 5.572 2.323 0.0580

ATOM

67 H29 DRG

-9.539 3.695 -1.225 0.0783

ATOM

68 H30 DRG

-10.533 2.601 -0.232 0.0914

ATOM

69 H31 DRG

-12.836 5.431 -0.906 0.0680

ATOM

70 H32 DRG

-11.677 4.739 -2.067 0.0716

ATOM

71 H33 DRG

-12.631 3.666 -1.015 0.0661

ATOM

72 H34 DRG

-9.519 6.082 0.653 0.0617

ATOM

73 H35 DRG

-9.860 6.150 -1.093 0.0698

ATOM

74 H36 DRG

-11.018 6.842 0.068 0.0696

ATOM

75 H37 DRG

5.526 3.296 -2.772 0.0801

ATOM

76 H38 DRG

7.185 2.697 -3.011 0.0867

ATOM

77 H39 DRG

5.908 1.586 -2.458 0.0702

===================================================================
=================

0186304
ZINC12242812
IUPAC NAME: 4-[4-(2,1,3-benzothiadiazol-5-ylmethyl-methyl-amino)-1-piperidyl]-N-(2morpholinoethyl)benzamide
ATOM

1 C1 DRG

-9.156 -5.206 0.752 -0.0545

ATOM

2 C2 DRG

-10.233 -3.418 1.978 0.0440

ATOM

3 C3 DRG

-11.619 -3.914 1.656 -0.1352

ATOM

4 C4 DRG

-12.505 -3.072 0.983 -0.1061

ATOM

5 C5 DRG

-13.759 -3.472 0.665 -0.0347

ATOM

6 C6 DRG

-14.204 -4.770 1.029 0.0654

ATOM

7 C7 DRG

-13.279 -5.649 1.739 0.0419

ATOM

8 C8 DRG

-11.978 -5.164 2.033 -0.0174

ATOM

9 N1 DRG

-13.826 -6.831 2.016 -0.5471

ATOM

10 S1 DRG

-15.284 -6.784 1.444 0.8288

ATOM

11 N2 DRG

-15.384 -5.351 0.819 -0.5476

ATOM

12 C9 DRG

-8.027 -3.083 1.037 0.0275

ATOM

13 C10 DRG

-7.109 -3.455 -0.130 -0.1415

ATOM

14 C11 DRG

-5.781 -2.708 0.014 0.0505

ATOM

15 N3 DRG

-6.030 -1.261 0.023 -0.4900

ATOM

16 C12 DRG

-6.871 -0.874 1.163 0.0582

ATOM

17 C13 DRG

-8.232 -1.566 1.053 -0.1439

ATOM

18 C14 DRG

-4.836 -0.549 0.022 0.1412

ATOM

19 C15 DRG

-4.856 0.843 0.029 -0.1428

ATOM

20 C16 DRG

-3.676 1.550 0.028 -0.0240

ATOM

21 C17 DRG

-2.455 0.869 0.018 -0.1655

ATOM

22 C18 DRG

-2.438 -0.529 0.005 -0.0539

ATOM

23 C19 DRG

-3.621 -1.230 0.013 -0.1786

ATOM

24 C20 DRG

-1.187 1.624 0.016 0.5699

ATOM

25 O1 DRG

-1.204 2.840 0.023 -0.5186

ATOM

26 N4 DRG

-0.011 0.966 0.007 -0.7322

ATOM

27 C21 DRG

1.247 1.715 -0.001 0.0946

ATOM

28 C22 DRG

2.424 0.737 -0.017 -0.0164

ATOM

29 C23 DRG

3.845 2.238 -1.280 -0.0453

ATOM

30 C24 DRG

5.140 3.052 -1.222 0.0346

ATOM

31 O2 DRG

6.240 2.171 -0.974 -0.3546

ATOM

32 C25 DRG

6.118 1.426 0.241 0.0338

ATOM

33 C26 DRG

4.832 0.596 0.198 -0.0374

ATOM

34 H1 DRG

-8.675 -5.592 1.651 0.1262

ATOM

35 H2 DRG

-10.132 -5.677 0.631 0.1236

ATOM

36 H3 DRG

-8.536 -5.429 -0.116 0.1253

ATOM

37 H4 DRG

-9.881 -3.892 2.894 0.1411

ATOM

38 H5 DRG

-10.257 -2.336 2.114 0.1429

ATOM

39 H6 DRG

-12.181 -2.080 0.704 0.1447

ATOM

40 H7 DRG

-14.423 -2.802 0.139 0.1527

ATOM

41 H8 DRG

-11.274 -5.793 2.558 0.1483

ATOM

42 H9 DRG

-7.570 -3.400 1.975 0.1399

ATOM

43 H10 DRG

-7.584 -3.174 -1.070 0.0995

ATOM

44 H11 DRG

-6.925 -4.529 -0.121 0.1011

ATOM

45 H12 DRG

-5.130 -2.959 -0.823 0.1055

ATOM

46 H13 DRG

-5.300 -2.999 0.948 0.0618

ATOM

47 H14 DRG

-6.385 -1.174 2.092 0.0609

ATOM

48 H15 DRG

-7.012 0.207 1.160 0.1068

ATOM

49 H16 DRG

-8.724 -1.256 0.131 0.1013

ATOM

50 H17 DRG

-8.850 -1.291 1.907 0.1021

ATOM

51 H18 DRG

-5.800 1.368 0.036 0.1387

ATOM

52 H19 DRG

-3.692 2.630 0.035 0.1442

ATOM

53 H20 DRG

-1.496 -1.058 -0.007 0.1259

ATOM

54 H21 DRG

-3.609 -2.310 0.007 0.1364

ATOM

55 H22 DRG

0.002 -0.004 0.002 0.4064

ATOM

56 H23 DRG

1.288 2.348 -0.888 0.0918

ATOM

57 H24 DRG

1.305 2.338 0.892 0.0920

ATOM

58 H25 DRG

2.383 0.105 0.870 0.1385

ATOM

59 H26 DRG

2.366 0.115 -0.910 0.1396

ATOM

60 H27 DRG

3.890 1.541 -2.117 0.1431

ATOM

61 H28 DRG

2.998 2.911 -1.412 0.1428

ATOM

62 H29 DRG

5.073 3.786 -0.418 0.0835

ATOM

63 H30 DRG

5.292 3.564 -2.172 0.1443

ATOM

64 H31 DRG

6.079 2.113 1.087 0.0830

ATOM

65 H32 DRG

6.976 0.763 0.349 0.1442

ATOM

66 H33 DRG

4.706 0.071 1.144 0.1425

ATOM

67 H34 DRG

4.894 -0.127 -0.616 0.1421

ATOM

68 N5 DRG

-9.337 -3.743 0.848 -0.3927

ATOM

69 H35 DRG

-9.760 -3.401 -0.022 0.4298

ATOM

70 N6 DRG

3.687 1.507 -0.005 -0.3928

ATOM

71 H36 DRG

3.657 2.184 0.767 0.4303

===================================================================
=================
0353757
ZINC12453654
IUPAC NAME: (4-ethylpiperazin-1-yl)-[4-[4-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-

yl)methyl]amino]-1-piperidyl]phenyl]methanone
ATOM

1 C1 DRG

4.939 2.047 -3.865 -0.1916

ATOM

2 C2 DRG

3.432 2.226 -4.058 -0.0060

ATOM

3 C3 DRG

1.373 2.722 -2.884 -0.0163

ATOM

4 C4 DRG

0.780 2.979 -1.495 0.0672

ATOM

5 N1 DRG

1.003 1.786 -0.664 -0.6309

ATOM

6 C5 DRG

2.366 1.241 -0.581 0.0884

ATOM

7 C6 DRG

2.896 1.048 -2.011 -0.0191

ATOM

8 C7 DRG

-0.014 1.212 0.009 0.5716

ATOM

9 O1 DRG

0.164 0.166 0.603 -0.5009

ATOM

10 C8 DRG

-1.345 1.848 0.018 -0.1641

ATOM

11 C9 DRG

-1.456 3.241 -0.042 -0.0722

ATOM

12 C10 DRG

-2.699 3.831 -0.040 -0.1764

ATOM

13 C11 DRG

-3.845 3.044 0.036 0.1403

ATOM

14 C12 DRG

-3.738 1.658 0.102 -0.1381

ATOM

15 C13 DRG

-2.498 1.061 0.093 -0.0272

ATOM

16 N2 DRG

-5.099 3.644 0.045 -0.4904

ATOM

17 C14 DRG

-5.941 3.120 -1.039 0.0596

ATOM

18 C15 DRG

-7.355 3.692 -0.910 -0.1487

ATOM

19 C16 DRG

-7.290 5.221 -0.982 0.0288

ATOM

20 C17 DRG

-6.369 5.737 0.126 -0.1421

ATOM

21 C18 DRG

-4.984 5.106 -0.032 0.0512

ATOM

22 C19 DRG

-8.597 7.247 -0.765 -0.0520

ATOM

23 C20 DRG

-9.549 5.303 -1.851 0.1077

ATOM

24 C21 DRG

-10.962 5.691 -1.501 0.0919

ATOM

25 N3 DRG

-11.569 6.803 -1.834 -0.4236

ATOM

26 C22 DRG

-12.811 6.711 -1.309 0.2383

ATOM

27 N4 DRG

-12.882 5.563 -0.686 -0.3403

ATOM

28 O2 DRG

-11.831 4.968 -0.788 0.1153

ATOM

29 C23 DRG

-13.890 7.725 -1.414 -0.0545

ATOM

30 C24 DRG

-13.668 8.912 -2.109 -0.0713

ATOM

31 C25 DRG

-14.677 9.849 -2.208 -0.1207

ATOM

32 C26 DRG

-15.902 9.616 -1.610 -0.0821

ATOM

33 C27 DRG

-16.125 8.442 -0.914 -0.1171

ATOM

34 C28 DRG

-15.126 7.496 -0.813 -0.0761

ATOM

35 H1 DRG

5.128 1.133 -3.302 0.0812

ATOM

36 H2 DRG

5.425 1.980 -4.839 0.1089

ATOM

37 H3 DRG

5.339 2.900 -3.317 0.0816

ATOM

38 H4 DRG

3.032 1.372 -4.606 0.1311

ATOM

39 H5 DRG

3.244 3.139 -4.621 0.1305

ATOM

40 H6 DRG

0.812 1.929 -3.378 0.1349

ATOM

41 H7 DRG

1.315 3.633 -3.479 0.1423

ATOM

42 H8 DRG

-0.290 3.169 -1.583 0.1414

ATOM

43 H9 DRG

1.268 3.840 -1.039 0.0992

ATOM

44 H10 DRG

3.007 1.937 -0.040 0.0983

ATOM

45 H11 DRG

2.345 0.281 -0.065 0.1386

ATOM

46 H12 DRG

2.314 0.279 -2.517 0.1362

ATOM

47 H13 DRG

3.943 0.746 -1.972 0.1450

ATOM

48 H14 DRG

-0.567 3.852 -0.095 0.1369

ATOM

49 H15 DRG

-2.786 4.906 -0.091 0.1380

ATOM

50 H16 DRG

-4.629 1.050 0.160 0.1398

ATOM

51 H17 DRG

-2.415 -0.015 0.144 0.1419

ATOM

52 H18 DRG

-5.518 3.411 -2.000 0.0618

ATOM

53 H19 DRG

-5.982 2.033 -0.973 0.1081

ATOM

54 H20 DRG

-7.784 3.391 0.045 0.1050

ATOM

55 H21 DRG

-7.975 3.316 -1.724 0.1033

ATOM

56 H22 DRG

-6.897 5.523 -1.953 0.1459

ATOM

57 H23 DRG

-6.783 5.468 1.098 0.1019

ATOM

58 H24 DRG

-6.285 6.822 0.054 0.1040

ATOM

59 H25 DRG

-4.330 5.461 0.764 0.1076

ATOM

60 H26 DRG

-4.565 5.387 -0.998 0.0629

ATOM

61 H27 DRG

-8.185 7.623 -1.702 0.1332

ATOM

62 H28 DRG

-9.607 7.635 -0.631 0.1232

ATOM

63 H29 DRG

-7.970 7.573 0.064 0.1307

ATOM

64 H30 DRG

-9.273 5.754 -2.804 0.1745

ATOM

65 H31 DRG

-9.478 4.218 -1.928 0.1664

ATOM

66 H32 DRG

-12.710 9.097 -2.573 0.1335

ATOM

67 H33 DRG

-14.507 10.768 -2.750 0.1372

ATOM

68 H34 DRG

-16.687 10.354 -1.687 0.1368

ATOM

69 H35 DRG

-17.084 8.266 -0.448 0.1384

ATOM

70 H36 DRG

-15.302 6.579 -0.270 0.1320

ATOM

71 N5 DRG

2.793 2.337 -2.730 -0.3967

ATOM

72 H37 DRG

3.277 3.061 -2.187 0.4274

ATOM

73 N6 DRG

-8.647 5.770 -0.777 -0.3958

ATOM

74 H38 DRG

-9.006 5.441 0.127 0.4341

===================================================================
=================
0587538
ZINC12845408

IUPAC NAME: (3-fluorophenyl)-[4-[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone

ATOM

1 C1 DRG

-5.750 -10.703 -1.711 -0.0932

ATOM

2 C2 DRG

-4.451 -10.246 -1.618 -0.1051

ATOM

3 C3 DRG

-3.495 -11.001 -0.937 -0.1020

ATOM

4 C4 DRG

-3.862 -12.211 -0.344 -0.1013

ATOM

5 C5 DRG

-5.166 -12.656 -0.441 0.0992

ATOM

6 C6 DRG

-6.109 -11.903 -1.124 -0.1298

ATOM

7 F1 DRG

-5.524 -13.826 0.132 -0.1324

ATOM

8 C7 DRG

-2.101 -10.518 -0.837 0.5641

ATOM

9 O1 DRG

-1.178 -11.302 -0.939 -0.5222

ATOM

10 N1 DRG

-1.855 -9.209 -0.633 -0.6068

ATOM

11 C8 DRG

-0.479 -8.693 -0.670 0.0988

ATOM

12 C9 DRG

-0.195 -7.961 0.647 0.1021

ATOM

13 N2 DRG

-1.296 -7.024 0.911 -0.6111

ATOM

14 C10 DRG

-2.671 -7.542 0.954 0.0849

ATOM

15 C11 DRG

-2.956 -8.273 -0.369 0.0814

ATOM

16 C12 DRG

-1.049 -5.715 1.116 0.6055

ATOM

17 O2 DRG

0.082 -5.282 0.990 -0.5184

ATOM

18 C13 DRG

-2.141 -4.813 1.490 -0.2708

ATOM

19 C14 DRG

-3.215 -5.109 2.350 0.1275

ATOM

20 N3 DRG

-3.984 -4.057 2.439 -0.2815

ATOM

21 N4 DRG

-3.461 -3.026 1.650 -0.3001

ATOM

22 C15 DRG

-2.318 -3.484 1.056 0.3314

ATOM

23 N5 DRG

-1.609 -2.704 0.243 -0.4192

ATOM

24 C16 DRG

-1.996 -1.460 -0.011 0.3021

ATOM

25 C17 DRG

-3.170 -0.952 0.591 -0.1380

ATOM

26 C18 DRG

-3.890 -1.750 1.411 0.1036

ATOM

27 C19 DRG

-5.149 -1.236 2.061 0.5238

ATOM

28 F2 DRG

-4.832 -0.647 3.290 -0.1557

ATOM

29 F3 DRG

-5.749 -0.285 1.229 -0.1551

ATOM

30 F4 DRG

-6.034 -2.299 2.269 -0.1479

ATOM

31 C20 DRG

-1.201 -0.609 -0.912 -0.0229

ATOM

32 C21 DRG

-0.052 -0.973 -1.549 -0.1011

ATOM

33 C22 DRG

0.364 0.141 -2.300 -0.2237

ATOM

34 C23 DRG

-0.539 1.121 -2.089 0.0115

ATOM

35 O3 DRG

-1.482 0.664 -1.251 -0.1642

ATOM

36 H1 DRG

-6.489 -10.121 -2.241 0.1423

ATOM

37 H2 DRG

-4.174 -9.308 -2.074 0.1385

ATOM

38 H3 DRG

-3.128 -12.798 0.187 0.1457

ATOM

39 H4 DRG

-7.127 -12.254 -1.197 0.1427

ATOM

40 H5 DRG

-0.371 -8.000 -1.505 0.0779

ATOM

41 H6 DRG

0.222 -9.519 -0.788 0.1092

ATOM

42 H7 DRG

0.742 -7.410 0.564 0.1099

ATOM

43 H8 DRG

-0.124 -8.682 1.461 0.0770

ATOM

44 H9 DRG

-2.775 -8.235 1.788 0.0820

ATOM

45 H10 DRG

-3.370 -6.714 1.074 0.1018

ATOM

46 H11 DRG

-3.024 -7.550 -1.182 0.0798

ATOM

47 H12 DRG

-3.893 -8.823 -0.289 0.1092

ATOM

48 H13 DRG

-3.376 -6.050 2.855 0.2146

ATOM

49 H14 DRG

-3.490 0.060 0.394 0.1900

ATOM

50 H15 DRG

0.443 -1.931 -1.489 0.1663

ATOM

51 H16 DRG

1.241 0.201 -2.928 0.1621

ATOM

52 H17 DRG

-0.509 2.109 -2.524 0.2176

===================================================================
=================
0091430
ZINC14885570
IUPAC NAME: N-[4-[(3S)-3-[[4-[(methyl-(1naphthylmethyl)amino)methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]acetamide
ATOM

1 C1 DRG

-2.437 -1.589 -2.143 -0.1725

ATOM

2 C2 DRG

-1.150 -0.848 -1.883 0.5113

ATOM

3 O1 DRG

-0.085 -1.396 -2.072 -0.5192

ATOM

4 N1 DRG

-1.184 0.425 -1.441 -0.6770

ATOM

5 C3 DRG

0.002 1.147 -1.303 0.1731

ATOM

6 C4 DRG

0.021 2.510 -1.577 -0.1541

ATOM

7 C5 DRG

1.189 3.226 -1.442 -0.0804

ATOM

8 C6 DRG

2.357 2.580 -1.028 -0.1549

ATOM

9 C7 DRG

2.335 1.210 -0.753 -0.0391

ATOM

10 C8 DRG

1.163 0.501 -0.891 -0.1287

ATOM

11 C9 DRG

3.612 3.344 -0.880 0.5665

ATOM

12 O2 DRG

4.683 2.790 -1.036 -0.5321

ATOM

13 N2 DRG

3.570 4.655 -0.572 -0.6100

ATOM

14 C10 DRG

2.294 5.308 -0.250 0.0798

ATOM

15 C11 DRG

2.428 6.013 1.104 -0.1354

ATOM

16 C12 DRG

3.628 6.963 1.063 -0.1135

ATOM

17 C13 DRG

4.906 6.162 0.806 -0.1021

ATOM

18 H1 DRG

5.034 5.418 1.593 0.0909

ATOM

19 C14 DRG

4.800 5.457 -0.545 0.1195

ATOM

20 C15 DRG

6.109 7.108 0.798 0.0638

ATOM

21 O3 DRG

7.312 6.348 0.675 -0.3011

ATOM

22 C16 DRG

8.481 7.041 0.652 0.1727

ATOM

23 C17 DRG

8.468 8.426 0.741 -0.2105

ATOM

24 C18 DRG

9.658 9.128 0.723 -0.0486

ATOM

25 C19 DRG

10.859 8.453 0.606 -0.2076

ATOM

26 C20 DRG

10.873 7.074 0.512 -0.0515

ATOM

27 C21 DRG

9.687 6.367 0.535 -0.1489

ATOM

28 C22 DRG

12.155 9.223 0.580 0.0525

ATOM

29 C23 DRG

11.516 10.508 -1.370 -0.0470

ATOM

30 C24 DRG

13.857 10.104 -0.899 0.0478

ATOM

31 C25 DRG

14.225 10.296 -2.348 -0.1596

ATOM

32 C26 DRG

14.278 11.547 -2.881 -0.0586

ATOM

33 C27 DRG

14.623 11.744 -4.216 -0.1314

ATOM

34 C28 DRG

14.906 10.690 -5.030 -0.0600

ATOM

35 C29 DRG

14.856 9.383 -4.517 -0.0578

ATOM

36 C30 DRG

14.511 9.183 -3.156 -0.0318

ATOM

37 C31 DRG

14.461 7.875 -2.644 -0.1561

ATOM

38 C32 DRG

14.743 6.822 -3.457 -0.0755

ATOM

39 C33 DRG

15.082 7.018 -4.795 -0.1168

ATOM

40 C34 DRG

15.140 8.270 -5.326 -0.0832

ATOM

41 H2 DRG

-2.745 -1.431 -3.176 0.1008

ATOM

42 H3 DRG

-2.284 -2.654 -1.968 0.1005

ATOM

43 H4 DRG

-3.211 -1.218 -1.472 0.0850

ATOM

44 H5 DRG

-2.032 0.840 -1.220 0.4153

ATOM

45 H6 DRG

-0.882 3.008 -1.901 0.1348

ATOM

46 H7 DRG

1.203 4.284 -1.655 0.1446

ATOM

47 H8 DRG

3.236 0.708 -0.433 0.1371

ATOM

48 H9 DRG

1.145 -0.558 -0.679 0.1473

ATOM

49 H10 DRG

2.053 6.040 -1.021 0.0742

ATOM

50 H11 DRG

1.503 4.560 -0.197 0.1123

ATOM

51 H12 DRG

1.521 6.581 1.310 0.0847

ATOM

52 H13 DRG

2.579 5.270 1.887 0.0721

ATOM

53 H14 DRG

3.488 7.690 0.263 0.0703

ATOM

54 H15 DRG

3.711 7.484 2.017 0.0725

ATOM

55 H16 DRG

5.664 4.807 -0.685 0.1002

ATOM

56 H17 DRG

4.769 6.202 -1.340 0.0668

ATOM

57 H18 DRG

6.025 7.795 -0.044 0.0706

ATOM

58 H19 DRG

6.131 7.675 1.729 0.0737

ATOM

59 H20 DRG

7.530 8.954 0.828 0.1396

ATOM

60 H21 DRG

9.649 10.206 0.797 0.1331

ATOM

61 H22 DRG

11.813 6.549 0.420 0.1369

ATOM

62 H23 DRG

9.699 5.289 0.462 0.1444

ATOM

63 H24 DRG

12.046 10.137 1.164 0.1371

ATOM

64 H25 DRG

12.949 8.611 1.007 0.1334

ATOM

65 H26 DRG

11.444 11.384 -0.726 0.1234

ATOM

66 H27 DRG

11.839 10.814 -2.366 0.1206

ATOM

67 H28 DRG

10.542 10.024 -1.437 0.1197

ATOM

68 H29 DRG

13.904 11.063 -0.382 0.1398

ATOM

69 H30 DRG

14.555 9.407 -0.435 0.1349

ATOM

70 H31 DRG

14.053 12.400 -2.258 0.1339

ATOM

71 H32 DRG

14.662 12.748 -4.613 0.1374

ATOM

72 H33 DRG

15.167 10.858 -6.064 0.1397

ATOM

73 H34 DRG

14.199 7.708 -1.609 0.1166

ATOM

74 H35 DRG

14.703 5.818 -3.061 0.1329

ATOM

75 H36 DRG

15.301 6.165 -5.419 0.1346

ATOM

76 H37 DRG

15.404 8.407 -6.365 0.1379

ATOM

77 N3 DRG

12.492 9.542 -0.823 -0.3974

ATOM

78 H38 DRG

12.455 8.679 -1.379 0.4253

===================================================================
=================
0277356
ZINC14981325
IUPAC NAME: N-(2-morpholinoethyl)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)-1piperidyl]benzamide
ATOM

1 C1 DRG

-15.746 -5.710 0.166 -0.2370

ATOM

2 C2 DRG

-15.289 -4.807 -0.782 0.1795

ATOM

3 N1 DRG

-14.116 -4.223 -0.604 -0.5242

ATOM

4 C3 DRG

-13.381 -4.491 0.465 0.4750

ATOM

5 N2 DRG

-13.786 -5.353 1.387 -0.5509

ATOM

6 C4 DRG

-14.951 -5.968 1.272 0.1776

ATOM

7 N3 DRG

-12.158 -3.861 0.620 -0.4623

ATOM

8 C5 DRG

-11.499 -4.290 1.862 0.0426

ATOM

9 C6 DRG

-10.191 -3.514 2.036 -0.0043

ATOM

10 N4 DRG

-9.325 -3.752 0.873 -0.4017

ATOM

11 C7 DRG

-9.984 -3.324 -0.369 -0.0077

ATOM

12 C8 DRG

-11.292 -4.100 -0.542 0.0386

ATOM

13 C9 DRG

-8.027 -3.083 1.037 0.0317

ATOM

14 C10 DRG

-7.109 -3.455 -0.130 -0.1402

ATOM

15 C11 DRG

-5.781 -2.708 0.014 0.0491

ATOM

16 N5 DRG

-6.030 -1.261 0.023 -0.4882

ATOM

17 C12 DRG

-6.871 -0.874 1.163 0.0559

ATOM

18 C13 DRG

-8.232 -1.566 1.053 -0.1406

ATOM

19 C14 DRG

-4.836 -0.549 0.022 0.1258

ATOM

20 C15 DRG

-4.856 0.843 0.029 -0.1425

ATOM

21 C16 DRG

-3.676 1.550 0.028 -0.0317

ATOM

22 C17 DRG

-2.455 0.869 0.018 -0.1474

ATOM

23 C18 DRG

-2.438 -0.529 0.005 -0.0570

ATOM

24 C19 DRG

-3.621 -1.230 0.013 -0.1766

ATOM

25 C20 DRG

-1.187 1.624 0.016 0.5583

ATOM

26 O1 DRG

-1.204 2.840 0.023 -0.5341

ATOM

27 N6 DRG

-0.011 0.966 0.007 -0.7361

ATOM

28 C21 DRG

1.247 1.715 -0.001 0.1228

ATOM

29 C22 DRG

2.424 0.737 -0.017 0.0446

ATOM

30 N7 DRG

3.686 1.489 -0.025 -0.5331

ATOM

31 C23 DRG

3.845 2.238 -1.280 0.0108

ATOM

32 C24 DRG

5.140 3.052 -1.222 0.0603

ATOM

33 O2 DRG

6.240 2.171 -0.974 -0.3833

ATOM

34 C25 DRG

6.118 1.426 0.241 0.0602

ATOM

35 C26 DRG

4.832 0.596 0.198 0.0181

ATOM

36 H1 DRG

-16.700 -6.201 0.045 0.1580

ATOM

37 H2 DRG

-15.884 -4.584 -1.655 0.1798

ATOM

38 H3 DRG

-15.278 -6.666 2.028 0.1775

ATOM

39 H4 DRG

-12.161 -4.090 2.717 0.1347

ATOM

40 H5 DRG

-11.283 -5.367 1.809 0.0791

ATOM

41 H6 DRG

-10.411 -2.439 2.116 0.1383

ATOM

42 H7 DRG

-9.682 -3.853 2.949 0.1433

ATOM

43 H8 DRG

-10.201 -2.246 -0.316 0.1425

ATOM

44 H9 DRG

-9.322 -3.523 -1.224 0.1452

ATOM

45 H10 DRG

-11.074 -5.175 -0.623 0.0692

ATOM

46 H11 DRG

-11.802 -3.760 -1.456 0.1401

ATOM

47 H12 DRG

-7.604 -3.430 1.992 0.1367

ATOM

48 H13 DRG

-6.924 -4.539 -0.121 0.0988

ATOM

49 H14 DRG

-7.589 -3.172 -1.079 0.1000

ATOM

50 H15 DRG

-5.295 -3.002 0.957 0.0612

ATOM

51 H16 DRG

-5.124 -2.961 -0.831 0.1070

ATOM

52 H17 DRG

-6.381 -1.177 2.100 0.0590

ATOM

53 H18 DRG

-7.014 0.217 1.160 0.1061

ATOM

54 H19 DRG

-8.730 -1.254 0.123 0.1005

ATOM

55 H20 DRG

-8.857 -1.289 1.915 0.0978

ATOM

56 H21 DRG

-5.800 1.368 0.036 0.1337

ATOM

57 H22 DRG

-3.692 2.630 0.035 0.1424

ATOM

58 H23 DRG

-1.496 -1.058 -0.007 0.1290

ATOM

59 H24 DRG

-3.609 -2.310 0.007 0.1331

ATOM

60 H25 DRG

0.004 -0.134 0.006 0.4163

ATOM

61 H26 DRG

1.289 2.353 -0.896 0.0703

ATOM

62 H27 DRG

1.306 2.344 0.900 0.0799

ATOM

63 H28 DRG

2.383 0.099 0.878 0.0841

ATOM

64 H29 DRG

2.366 0.109 -0.918 0.0428

ATOM

65 H30 DRG

3.890 1.534 -2.124 0.0459

ATOM

66 H31 DRG

2.989 2.916 -1.413 0.0912

ATOM

67 H32 DRG

5.292 3.569 -2.180 0.1023

ATOM

68 H33 DRG

5.072 3.793 -0.412 0.0631

ATOM

69 H34 DRG

6.985 0.758 0.350 0.1023

ATOM

70 H35 DRG

6.080 2.120 1.094 0.0627

ATOM

71 H36 DRG

4.704 0.065 1.152 0.0891

ATOM

72 H37 DRG

4.893 -0.134 -0.623 0.0456

ATOM

73 H38 DRG

-9.140 -4.834 0.803 0.4395

===================================================================
=================
0155344
ZINC15003908
IUPAC NAME: 4-[4-(methyl-(quinoxalin-6-ylmethyl)amino)-1-piperidyl]-N-(2morpholinoethyl)benzamide
ATOM

1 C1 DRG

0.026 7.498 -2.030 -0.0578

ATOM

2 N1 DRG

-1.226 7.824 -1.335 -0.3999

ATOM

3 C2 DRG

-1.206 7.329 0.048 0.0394

ATOM

4 C3 DRG

-1.182 5.822 0.041 -0.1347

ATOM

5 C4 DRG

-2.384 5.116 0.049 -0.1007

ATOM

6 C5 DRG

-2.397 3.756 0.043 -0.0591

ATOM

7 C6 DRG

-1.183 3.047 0.029 0.0923

ATOM

8 C7 DRG

0.040 3.765 0.021 0.0681

ATOM

9 C8 DRG

0.013 5.171 0.027 -0.0421

ATOM

10 N2 DRG

1.198 3.096 0.006 -0.4216

ATOM

11 C9 DRG

1.191 1.783 0.000 0.0930

ATOM

12 C10 DRG

-0.013 1.076 0.008 0.1021

ATOM

13 N3 DRG

-1.163 1.710 0.017 -0.4235

ATOM

14 C11 DRG

-1.488 9.269 -1.373 0.0304

ATOM

15 C12 DRG

-2.847 9.560 -0.730 -0.1409

ATOM

16 C13 DRG

-3.142 11.059 -0.828 0.0558

ATOM

17 N4 DRG

-3.148 11.468 -2.238 -0.4882

ATOM

18 C14 DRG

-1.838 11.242 -2.862 0.0487

ATOM

19 C15 DRG

-1.505 9.749 -2.827 -0.1391

ATOM

20 C16 DRG

-3.541 12.795 -2.370 0.1255

ATOM

21 C17 DRG

-2.713 13.703 -3.025 -0.1765

ATOM

22 C18 DRG

-3.101 15.016 -3.161 -0.0571

ATOM

23 C19 DRG

-4.324 15.440 -2.633 -0.1471

ATOM

24 C20 DRG

-5.151 14.528 -1.972 -0.0319

ATOM

25 C21 DRG

-4.759 13.215 -1.843 -0.1423

ATOM

26 C22 DRG

-4.741 16.848 -2.774 0.5582

ATOM

27 O1 DRG

-5.805 17.216 -2.314 -0.5341

ATOM

28 N5 DRG

-3.942 17.727 -3.412 -0.7361

ATOM

29 C23 DRG

-4.356 19.125 -3.551 0.1228

ATOM

30 C24 DRG

-3.279 19.903 -4.309 0.0446

ATOM

31 N6 DRG

-3.694 21.306 -4.449 -0.5331

ATOM

32 C25 DRG

-4.874 21.421 -5.317 0.0108

ATOM

33 C26 DRG

-5.308 22.888 -5.387 0.0603

ATOM

34 O2 DRG

-4.213 23.681 -5.853 -0.3833

ATOM

35 C27 DRG

-3.047 23.593 -5.031 0.0602

ATOM

36 C28 DRG

-2.590 22.133 -4.957 0.0181

ATOM

37 H1 DRG

-0.017 7.879 -3.061 0.1291

ATOM

38 H2 DRG

0.161 6.406 -2.049 0.1236

ATOM

39 H3 DRG

0.871 7.963 -1.502 0.1221

ATOM

40 H4 DRG

-0.308 7.707 0.559 0.1375

ATOM

41 H5 DRG

-2.104 7.679 0.576 0.1451

ATOM

42 H6 DRG

-3.318 5.657 0.060 0.1441

ATOM

43 H7 DRG

-3.336 3.222 0.049 0.1522

ATOM

44 H8 DRG

0.936 5.731 0.020 0.1470

ATOM

45 H9 DRG

2.127 1.244 -0.011 0.1872

ATOM

46 H10 DRG

0.002 -0.004 0.002 0.1875

ATOM

47 H11 DRG

-0.679 9.759 -0.811 0.1333

ATOM

48 H12 DRG

-3.630 8.995 -1.257 0.1015

ATOM

49 H13 DRG

-2.825 9.257 0.327 0.0992

ATOM

50 H14 DRG

-4.125 11.269 -0.382 0.1070

ATOM

51 H15 DRG

-2.366 11.621 -0.287 0.0592

ATOM

52 H16 DRG

-1.866 11.586 -3.907 0.1068

ATOM

53 H17 DRG

-1.068 11.802 -2.312 0.0607

ATOM

54 H18 DRG

-0.517 9.581 -3.280 0.0995

ATOM

55 H19 DRG

-2.267 9.188 -3.388 0.1001

ATOM

56 H20 DRG

-1.766 13.375 -3.429 0.1330

ATOM

57 H21 DRG

-2.460 15.719 -3.673 0.1290

ATOM

58 H22 DRG

-6.096 14.852 -1.563 0.1425

ATOM

59 H23 DRG

-5.398 12.509 -1.332 0.1339

ATOM

60 H24 DRG

-2.980 17.395 -3.828 0.4163

ATOM

61 H25 DRG

-5.303 19.174 -4.109 0.0703

ATOM

62 H26 DRG

-4.495 19.568 -2.554 0.0800

ATOM

63 H27 DRG

-2.332 19.855 -3.751 0.0840

ATOM

64 H28 DRG

-3.139 19.461 -5.306 0.0428

ATOM

65 H29 DRG

-4.624 21.062 -6.326 0.0459

ATOM

66 H30 DRG

-5.694 20.814 -4.905 0.0912

ATOM

67 H31 DRG

-6.156 22.986 -6.081 0.1023

ATOM

68 H32 DRG

-5.611 23.229 -4.386 0.0631

ATOM

69 H33 DRG

-2.245 24.208 -5.464 0.1023

ATOM

70 H34 DRG

-3.282 23.957 -4.020 0.0627

ATOM

71 H35 DRG

-1.728 22.051 -4.279 0.0891

ATOM

72 H36 DRG

-2.303 21.786 -5.960 0.0456

ATOM

73 H37 DRG

-2.048 7.318 -1.863 0.4420

===================================================================
=================
0276679
ZINC19774479
IUPAC NAME: (4-benzylpiperazin-1-yl)-[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5a]pyrimidin-3-yl]methanone
ATOM

1 C1 DRG

-6.297 4.406 -3.298 -0.1188

ATOM

2 C2 DRG

-5.107 4.234 -3.980 -0.1198

ATOM

3 C3 DRG

-4.307 3.140 -3.708 -0.0971

ATOM

4 C4 DRG

-4.697 2.217 -2.757 -0.0795

ATOM

5 C5 DRG

-5.891 2.385 -2.079 -0.1167

ATOM

6 C6 DRG

-6.688 3.483 -2.346 -0.1203

ATOM

7 C7 DRG

-3.825 1.024 -2.462 0.0923

ATOM

8 N1 DRG

-2.879 1.362 -1.390 -0.5297

ATOM

9 C8 DRG

-1.862 0.314 -1.236 0.0398

ATOM

10 C9 DRG

-0.795 0.784 -0.241 0.1186

ATOM

11 N2 DRG

-1.461 1.191 1.005 -0.6098

ATOM

12 C10 DRG

-2.588 2.134 0.916 0.1063

ATOM

13 C11 DRG

-3.583 1.610 -0.125 0.0359

ATOM

14 C12 DRG

-1.054 0.710 2.197 0.6042

ATOM

15 O1 DRG

-0.192 -0.149 2.244 -0.5239

ATOM

16 C13 DRG

-1.647 1.221 3.435 -0.2670

ATOM

17 C14 DRG

-2.007 2.555 3.703 0.1300

ATOM

18 N3 DRG

-2.504 2.621 4.910 -0.2827

ATOM

19 N4 DRG

-2.495 1.347 5.491 -0.3003

ATOM

20 C15 DRG

-1.972 0.470 4.582 0.3280

ATOM

21 N5 DRG

-1.850 -0.824 4.871 -0.4182

ATOM

22 C16 DRG

-2.239 -1.295 6.050 0.2994

ATOM

23 C17 DRG

-2.789 -0.416 7.011 -0.1389

ATOM

24 C18 DRG

-2.902 0.899 6.716 0.1034

ATOM

25 C19 DRG

-3.487 1.857 7.722 0.5239

ATOM

26 F1 DRG

-4.873 1.925 7.549 -0.1564

ATOM

27 F2 DRG

-3.199 1.409 9.015 -0.1552

ATOM

28 F3 DRG

-2.931 3.127 7.534 -0.1476

ATOM

29 C20 DRG

-2.099 -2.728 6.354 -0.0210

ATOM

30 C21 DRG

-1.593 -3.679 5.518 -0.1028

ATOM

31 C22 DRG

-1.644 -4.899 6.215 -0.2235

ATOM

32 C23 DRG

-2.181 -4.642 7.426 0.0101

ATOM

33 O2 DRG

-2.454 -3.331 7.506 -0.1641

ATOM

34 H1 DRG

-6.922 5.261 -3.510 0.1211

ATOM

35 H2 DRG

-4.801 4.956 -4.723 0.1222

ATOM

36 H3 DRG

-3.377 3.006 -4.241 0.1227

ATOM

37 H4 DRG

-6.198 1.662 -1.339 0.1171

ATOM

38 H5 DRG

-7.618 3.616 -1.814 0.1211

ATOM

39 H6 DRG

-4.455 0.180 -2.142 0.0442

ATOM

40 H7 DRG

-3.268 0.744 -3.368 0.0876

ATOM

41 H8 DRG

-2.335 -0.605 -0.861 0.0407

ATOM

42 H9 DRG

-1.392 0.113 -2.211 0.0916

ATOM

43 H10 DRG

-0.094 -0.040 -0.038 0.1000

ATOM

44 H11 DRG

-0.246 1.636 -0.667 0.0790

ATOM

45 H12 DRG

-3.079 2.212 1.897 0.0893

ATOM

46 H13 DRG

-2.215 3.123 0.612 0.0824

ATOM

47 H14 DRG

-4.374 2.358 -0.286 0.0950

ATOM

48 H15 DRG

-4.033 0.673 0.235 0.0386

ATOM

49 H16 DRG

-1.892 3.386 3.024 0.2145

ATOM

50 H17 DRG

-3.108 -0.790 7.973 0.1895

ATOM

51 H18 DRG

-1.223 -3.524 4.515 0.1659

ATOM

52 H19 DRG

-1.319 -5.862 5.848 0.1617

ATOM

53 H20 DRG

-2.360 -5.371 8.202 0.2174

===================================================================
=================
0072239
ZINC19830686
IUPAC NAME: (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(4-butoxyphenyl)pyrrolidine-2,5dione
ATOM

1 C1 DRG

-4.060 3.935 -13.647 -0.1559

ATOM

2 C2 DRG

-3.601 3.175 -12.401 -0.1222

ATOM

3 C3 DRG

-3.022 4.162 -11.386 -0.1222

ATOM

4 C4 DRG

-2.563 3.402 -10.140 0.0527

ATOM

5 O1 DRG

-2.022 4.324 -9.191 -0.3056

ATOM

6 C5 DRG

-1.565 3.808 -8.020 0.1654

ATOM

7 C6 DRG

-1.027 4.647 -7.055 -0.1412

ATOM

8 C7 DRG

-0.562 4.123 -5.865 -0.0517

ATOM

9 C8 DRG

-0.634 2.756 -5.634 0.0383

ATOM

10 C9 DRG

-1.168 1.916 -6.602 -0.0471

ATOM

11 C10 DRG

-1.637 2.442 -7.789 -0.1985

ATOM

12 N1 DRG

-0.162 2.223 -4.424 -0.5095

ATOM

13 C11 DRG

1.134 1.973 -4.200 0.5187

ATOM

14 O2 DRG

2.034 2.171 -4.987 -0.4224

ATOM

15 C12 DRG

1.297 1.407 -2.806 -0.1766

ATOM

16 C13 DRG

-0.144 1.372 -2.259 0.0085

ATOM

17 H1 DRG

-0.482 0.383 -1.915 0.1883

ATOM

18 C14 DRG

-0.971 1.923 -3.401 0.5162

ATOM

19 O3 DRG

-2.174 2.069 -3.390 -0.4249

ATOM

20 N2 DRG

-0.267 2.228 -1.072 -0.3974

ATOM

21 C15 DRG

0.426 1.634 0.080 -0.0003

ATOM

22 C16 DRG

0.208 2.514 1.313 0.0217

ATOM

23 N3 DRG

0.710 3.868 1.041 -0.5326

ATOM

24 C17 DRG

0.017 4.462 -0.111 0.0288

ATOM

25 C18 DRG

0.235 3.582 -1.344 -0.0156

ATOM

26 C19 DRG

0.587 4.724 2.228 0.1805

ATOM

27 C20 DRG

1.308 4.084 3.386 -0.0932

ATOM

28 C21 DRG

2.519 3.449 3.180 -0.0977

ATOM

29 C22 DRG

3.182 2.865 4.243 -0.1210

ATOM

30 C23 DRG

2.631 2.909 5.510 -0.1093

ATOM

31 C24 DRG

1.418 3.539 5.715 -0.1145

ATOM

32 C25 DRG

0.756 4.127 4.653 -0.1088

ATOM

33 C26 DRG

1.196 6.072 1.940 -0.0936

ATOM

34 C27 DRG

2.372 6.160 1.219 -0.0953

ATOM

35 C28 DRG

2.928 7.397 0.951 -0.1218

ATOM

36 C29 DRG

2.313 8.546 1.413 -0.1090

ATOM

37 C30 DRG

1.140 8.458 2.139 -0.1152

ATOM

38 C31 DRG

0.582 7.221 2.403 -0.1089

ATOM

39 H2 DRG

-4.477 3.225 -14.377 0.0605

ATOM

40 H3 DRG

-3.202 4.459 -14.093 0.0579

ATOM

41 H4 DRG

-4.831 4.667 -13.366 0.0576

ATOM

42 H5 DRG

-4.459 2.651 -11.954 0.0659

ATOM

43 H6 DRG

-2.830 2.442 -12.681 0.0662

ATOM

44 H7 DRG

-2.164 4.686 -11.832 0.0777

ATOM

45 H8 DRG

-3.793 4.894 -11.105 0.0773

ATOM

46 H9 DRG

-3.421 2.878 -9.693 0.0683

ATOM

47 H10 DRG

-1.791 2.670 -10.420 0.0687

ATOM

48 H11 DRG

-0.971 5.711 -7.235 0.1467

ATOM

49 H12 DRG

-0.143 4.777 -5.114 0.1325

ATOM

50 H13 DRG

-1.220 0.852 -6.424 0.1312

ATOM

51 H14 DRG

-2.056 1.789 -8.540 0.1430

ATOM

52 H15 DRG

1.745 0.404 -2.868 0.1637

ATOM

53 H16 DRG

1.952 2.065 -2.217 0.1475

ATOM

54 H17 DRG

0.023 0.628 0.271 0.1451

ATOM

55 H18 DRG

1.502 1.564 -0.136 0.1415

ATOM

56 H19 DRG

-0.867 2.560 1.546 0.0662

ATOM

57 H20 DRG

0.750 2.086 2.170 0.1342

ATOM

58 H21 DRG

-1.059 4.532 0.105 0.0668

ATOM

59 H22 DRG

0.419 5.468 -0.302 0.1312

ATOM

60 H23 DRG

1.310 3.534 -1.576 0.1420

ATOM

61 H24 DRG

-0.306 4.009 -2.201 0.1296

ATOM

62 H25 DRG

-0.483 4.833 2.461 0.0686

ATOM

63 H26 DRG

2.947 3.411 2.190 0.1275

ATOM

64 H27 DRG

4.130 2.373 4.083 0.1248

ATOM

65 H28 DRG

3.148 2.451 6.340 0.1255

ATOM

66 H29 DRG

0.987 3.574 6.705 0.1264

ATOM

67 H30 DRG

-0.191 4.619 4.812 0.1209

ATOM

68 H31 DRG

2.854 5.262 0.861 0.1269

ATOM

69 H32 DRG

3.844 7.465 0.383 0.1244

ATOM

70 H33 DRG

2.750 9.512 1.206 0.1254

ATOM

71 H34 DRG

0.660 9.355 2.500 0.1263

ATOM

72 H35 DRG

-0.335 7.153 2.970 0.1208

ATOM

73 H36 DRG

-1.336 2.306 -0.822 0.4540

===================================================================
=================
0885698
ZINC20919473
IUPAC NAME: 2-(3,5-dimethylisoxazol-4-yl)-1-[(3R)-3-[[4-[[4-(3-pyridylmethyl)piperazin1-yl]methyl]phenoxy]methyl]-1-piperidyl]ethanone
ATOM

1 C1 DRG

7.342 14.778 2.012 -0.0780

ATOM

2 C2 DRG

5.912 14.956 2.453 0.0339

ATOM

3 C3 DRG

4.752 14.570 1.743 -0.1921

ATOM

4 C4 DRG

3.732 14.949 2.550 -0.0133

ATOM

5 O1 DRG

4.293 15.500 3.636 0.1002

ATOM

6 N1 DRG

5.500 15.498 3.563 -0.3639

ATOM

7 C5 DRG

2.259 14.782 2.282 -0.0795

ATOM

8 C6 DRG

4.669 13.897 0.397 -0.0608

ATOM

9 C7 DRG

4.678 12.401 0.581 0.5174

ATOM

10 O2 DRG

4.745 11.928 1.696 -0.5239

ATOM

11 N2 DRG

4.611 11.590 -0.493 -0.6158

ATOM

12 C8 DRG

4.530 12.148 -1.849 0.0993

ATOM

13 C9 DRG

3.316 11.542 -2.560 -0.1346

ATOM

14 C10 DRG

3.413 10.015 -2.514 -0.1142

ATOM

15 C11 DRG

3.404 9.546 -1.057 -0.0992

ATOM

16 H1 DRG

2.480 9.886 -0.567 0.0890

ATOM

17 C12 DRG

4.619 10.130 -0.329 0.1164

ATOM

18 C13 DRG

3.468 8.018 -1.013 0.0643

ATOM

19 O3 DRG

3.346 7.575 0.340 -0.3074

ATOM

20 C14 DRG

3.384 6.234 0.557 0.1467

ATOM

21 C15 DRG

3.271 5.735 1.846 -0.1499

ATOM

22 C16 DRG

3.309 4.371 2.063 -0.0520

ATOM

23 C17 DRG

3.459 3.504 0.997 -0.1448

ATOM

24 C18 DRG

3.578 3.999 -0.289 -0.0754

ATOM

25 C19 DRG

3.534 5.362 -0.512 -0.2104

ATOM

26 C20 DRG

3.501 2.016 1.237 0.1017

ATOM

27 N3 DRG

2.138 1.472 1.171 -0.5326

ATOM

28 C21 DRG

1.419 1.992 -0.001 0.0198

ATOM

29 C22 DRG

-0.018 1.465 0.010 0.0005

ATOM

30 N4 DRG

0.002 -0.004 0.002 -0.3996

ATOM

31 C23 DRG

0.721 -0.525 1.173 -0.0033

ATOM

32 C24 DRG

2.158 0.002 1.162 0.0264

ATOM

33 C25 DRG

-1.361 -0.549 -0.064 0.0525

ATOM

34 C26 DRG

-1.297 -2.033 -0.317 -0.2170

ATOM

35 C27 DRG

-1.295 -2.525 -1.614 -0.0476

ATOM

36 C28 DRG

-1.231 -3.897 -1.799 -0.1654

ATOM

37 C29 DRG

-1.180 -4.724 -0.693 0.1368

ATOM

38 N5 DRG

-1.188 -4.221 0.526 -0.4749

ATOM

39 C30 DRG

-1.244 -2.921 0.740 0.1291

ATOM

40 H2 DRG

7.363 14.287 1.027 0.0760

ATOM

41 H3 DRG

7.876 14.154 2.744 0.0807

ATOM

42 H4 DRG

7.830 15.761 1.943 0.0814

ATOM

43 H5 DRG

1.684 15.190 3.126 0.0872

ATOM

44 H6 DRG

2.027 13.713 2.162 0.0890

ATOM

45 H7 DRG

1.991 15.321 1.361 0.0914

ATOM

46 H8 DRG

3.739 14.199 -0.107 0.1084

ATOM

47 H9 DRG

5.532 14.196 -0.216 0.1092

ATOM

48 H10 DRG

4.419 13.241 -1.790 0.0906

ATOM

49 H11 DRG

5.448 11.902 -2.403 0.0746

ATOM

50 H12 DRG

2.395 11.867 -2.056 0.0719

ATOM

51 H13 DRG

3.299 11.878 -3.608 0.0848

ATOM

52 H14 DRG

2.556 9.577 -3.045 0.0718

ATOM

53 H15 DRG

4.347 9.692 -2.997 0.0710

ATOM

54 H16 DRG

5.544 9.718 -0.758 0.0670

ATOM

55 H17 DRG

4.568 9.880 0.741 0.1010

ATOM

56 H18 DRG

2.646 7.598 -1.611 0.0687

ATOM

57 H19 DRG

4.430 7.679 -1.424 0.0681

ATOM

58 H20 DRG

3.153 6.411 2.680 0.1359

ATOM

59 H21 DRG

3.221 3.982 3.067 0.1329

ATOM

60 H22 DRG

3.700 3.320 -1.119 0.1199

ATOM

61 H23 DRG

3.622 5.748 -1.516 0.1302

ATOM

62 H24 DRG

4.124 1.538 0.467 0.0540

ATOM

63 H25 DRG

3.927 1.817 2.231 0.0991

ATOM

64 H26 DRG

1.408 3.092 0.035 0.1299

ATOM

65 H27 DRG

1.925 1.661 -0.919 0.0583

ATOM

66 H28 DRG

-0.532 1.821 0.915 0.1372

ATOM

67 H29 DRG

-0.549 1.831 -0.881 0.1355

ATOM

68 H30 DRG

0.214 -0.193 2.092 0.1382

ATOM

69 H31 DRG

0.732 -1.624 1.138 0.1317

ATOM

70 H32 DRG

2.673 -0.352 0.257 0.0595

ATOM

71 H33 DRG

2.690 -0.362 2.053 0.1249

ATOM

72 H34 DRG

-1.877 -0.361 0.889 0.1386

ATOM

73 H35 DRG

-1.911 -0.061 -0.882 0.1400

ATOM

74 H36 DRG

-1.340 -1.854 -2.460 0.1444

ATOM

75 H37 DRG

-1.224 -4.315 -2.795 0.1506

ATOM

76 H38 DRG

-1.134 -5.795 -0.828 0.1708

ATOM

77 H39 DRG

-1.249 -2.546 1.753 0.1618

ATOM

78 H40 DRG

0.540 -0.332 -0.900 0.4357

===================================================================
=================
0633802
ZINC20999348
IUPAC NAME: (E)-1-[4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]phenoxy]-1piperidyl]-3-(4-methoxyphenyl)prop-2-en-1-one
ATOM

1 C1 DRG

-11.518 10.001 -8.576 0.0213

ATOM

2 O1 DRG

-10.694 11.165 -8.478 -0.3136

ATOM

3 C2 DRG

-9.678 11.127 -7.579 0.1437

ATOM

4 C3 DRG

-8.839 12.227 -7.435 -0.1549

ATOM

5 C4 DRG

-7.808 12.194 -6.524 -0.0502

ATOM

6 C5 DRG

-7.603 11.050 -5.743 -0.1206

ATOM

7 C6 DRG

-8.447 9.944 -5.896 -0.0567

ATOM

8 C7 DRG

-9.479 9.989 -6.806 -0.2125

ATOM

9 C8 DRG

-6.503 11.010 -4.769 -0.0022

ATOM

10 C9 DRG

-6.308 9.906 -4.016 -0.2361

ATOM

11 C10 DRG

-5.214 9.866 -3.047 0.5551

ATOM

12 O2 DRG

-4.542 10.861 -2.846 -0.5431

ATOM

13 N1 DRG

-4.949 8.727 -2.377 -0.6134

ATOM

14 C11 DRG

-3.929 8.700 -1.320 0.1134

ATOM

15 C12 DRG

-2.931 7.580 -1.626 -0.1309

ATOM

16 C13 DRG

-3.688 6.261 -1.802 0.0850

ATOM

17 C14 DRG

-4.656 6.381 -2.981 -0.1567

ATOM

18 C15 DRG

-5.674 7.488 -2.690 0.1080

ATOM

19 O3 DRG

-2.756 5.208 -2.055 -0.3128

ATOM

20 C16 DRG

-3.076 3.975 -1.582 0.1332

ATOM

21 C17 DRG

-4.314 3.755 -0.996 -0.2111

ATOM

22 C18 DRG

-4.636 2.500 -0.515 -0.0775

ATOM

23 C19 DRG

-3.728 1.463 -0.622 -0.1347

ATOM

24 C20 DRG

-2.491 1.681 -1.200 -0.0385

ATOM

25 C21 DRG

-2.164 2.934 -1.683 -0.1494

ATOM

26 C22 DRG

-1.501 0.550 -1.309 0.0919

ATOM

27 N2 DRG

-0.655 0.522 -0.109 -0.5305

ATOM

28 C23 DRG

0.185 1.725 -0.028 0.0352

ATOM

29 C24 DRG

0.914 1.746 1.319 0.0943

ATOM

30 N3 DRG

1.633 0.473 1.481 -0.6047

ATOM

31 C25 DRG

0.887 -0.779 1.279 0.1157

ATOM

32 C26 DRG

0.159 -0.700 -0.067 0.0405

ATOM

33 C27 DRG

2.941 0.454 1.804 0.6035

ATOM

34 O4 DRG

3.505 -0.607 1.998 -0.5208

ATOM

35 C28 DRG

3.686 1.712 1.923 -0.0828

ATOM

36 C29 DRG

5.034 1.832 2.103 -0.1140

ATOM

37 C30 DRG

5.312 3.207 2.162 -0.2219

ATOM

38 C31 DRG

4.136 3.857 2.018 -0.0122

ATOM

39 O5 DRG

3.159 2.953 1.869 -0.1596

ATOM

40 H1 DRG

-12.296 10.165 -9.336 0.1049

ATOM

41 H2 DRG

-11.991 9.805 -7.602 0.0589

ATOM

42 H3 DRG

-10.900 9.138 -8.864 0.0589

ATOM

43 H4 DRG

-8.998 13.108 -8.038 0.1366

ATOM

44 H5 DRG

-7.157 13.048 -6.413 0.1374

ATOM

45 H6 DRG

-8.291 9.058 -5.299 0.1292

ATOM

46 H7 DRG

-10.133 9.138 -6.922 0.1328

ATOM

47 H8 DRG

-5.839 11.879 -4.653 0.1398

ATOM

48 H9 DRG

-6.973 9.037 -4.132 0.1327

ATOM

49 H10 DRG

-3.406 9.668 -1.290 0.1048

ATOM

50 H11 DRG

-4.412 8.515 -0.349 0.0723

ATOM

51 H12 DRG

-2.385 7.817 -2.551 0.0813

ATOM

52 H13 DRG

-2.218 7.486 -0.793 0.0874

ATOM

53 H14 DRG

-4.217 5.979 -0.879 0.0808

ATOM

54 H15 DRG

-4.093 6.629 -3.893 0.0830

ATOM

55 H16 DRG

-5.181 5.425 -3.122 0.0844

ATOM

56 H17 DRG

-6.300 7.203 -1.832 0.0741

ATOM

57 H18 DRG

-6.312 7.649 -3.572 0.0958

ATOM

58 H19 DRG

-5.025 4.563 -0.916 0.1286

ATOM

59 H20 DRG

-5.600 2.329 -0.059 0.1253

ATOM

60 H21 DRG

-3.983 0.482 -0.249 0.1248

ATOM

61 H22 DRG

-1.200 3.103 -2.138 0.1260

ATOM

62 H23 DRG

-2.042 -0.403 -1.399 0.0909

ATOM

63 H24 DRG

-0.871 0.699 -2.198 0.0473

ATOM

64 H25 DRG

0.922 1.713 -0.845 0.0397

ATOM

65 H26 DRG

-0.448 2.621 -0.118 0.0968

ATOM

66 H27 DRG

1.626 2.584 1.338 0.1165

ATOM

67 H28 DRG

0.182 1.868 2.131 0.0813

ATOM

68 H29 DRG

1.587 -1.627 1.278 0.1010

ATOM

69 H30 DRG

0.158 -0.906 2.093 0.0815

ATOM

70 H31 DRG

-0.492 -1.578 -0.184 0.0941

ATOM

71 H32 DRG

0.896 -0.678 -0.883 0.0420

ATOM

72 H33 DRG

5.748 1.026 2.185 0.1607

ATOM

73 H34 DRG

6.283 3.660 2.298 0.1580

ATOM

74 H35 DRG

4.006 4.929 2.017 0.2106

===================================================================
=================
0977513
ZINC01216760
IUPAC NAME: (4-benzylpiperazin-1-yl)-[4-(2-furyl)-2-(trifluoromethyl)-1,5,9triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl]-methanone
ATOM

1 C1 DRG

-6.297 4.406 -3.298 -0.0830

ATOM

2 C2 DRG

-5.107 4.234 -3.980 -0.1123

ATOM

3 C3 DRG

-4.307 3.140 -3.708 -0.0932

ATOM

4 C4 DRG

-4.697 2.217 -2.757 -0.1643

ATOM

5 C5 DRG

-5.891 2.385 -2.079 -0.0978

ATOM

6 C6 DRG

-6.688 3.483 -2.346 -0.1131

ATOM

7 C7 DRG

-3.825 1.024 -2.462 0.0492

ATOM

8 C8 DRG

-1.862 0.314 -1.236 -0.0152

ATOM

9 C9 DRG

-0.795 0.784 -0.241 0.0912

ATOM

10 N1 DRG

-1.461 1.191 1.005 -0.6307

ATOM

11 C10 DRG

-2.588 2.134 0.916 0.0795

ATOM

12 C11 DRG

-3.583 1.610 -0.125 -0.0203

ATOM

13 C12 DRG

-1.054 0.710 2.197 0.6172

ATOM

14 O1 DRG

-0.192 -0.149 2.244 -0.4970

ATOM

15 C13 DRG

-1.647 1.221 3.435 -0.2975

ATOM

16 C14 DRG

-2.007 2.555 3.703 0.1259

ATOM

17 N2 DRG

-2.504 2.621 4.910 -0.2764

ATOM

18 N3 DRG

-2.495 1.347 5.491 -0.2984

ATOM

19 C15 DRG

-1.972 0.470 4.582 0.3445

ATOM

20 N4 DRG

-1.850 -0.824 4.871 -0.4329

ATOM

21 C16 DRG

-2.239 -1.295 6.050 0.3176

ATOM

22 C17 DRG

-2.789 -0.416 7.011 -0.1349

ATOM

23 C18 DRG

-2.902 0.899 6.716 0.1073

ATOM

24 C19 DRG

-3.487 1.857 7.722 0.5231

ATOM

25 F1 DRG

-4.873 1.925 7.549 -0.1547

ATOM

26 F2 DRG

-3.199 1.409 9.015 -0.1511

ATOM

27 F3 DRG

-2.931 3.127 7.534 -0.1469

ATOM

28 C20 DRG

-2.099 -2.728 6.354 -0.0327

ATOM

29 C21 DRG

-1.593 -3.679 5.518 -0.0941

ATOM

30 C22 DRG

-1.644 -4.899 6.215 -0.2265

ATOM

31 C23 DRG

-2.181 -4.642 7.426 0.0238

ATOM

32 O2 DRG

-2.454 -3.331 7.506 -0.1625

ATOM

33 H1 DRG

-6.922 5.261 -3.510 0.1361

ATOM

34 H2 DRG

-4.801 4.956 -4.723 0.1365

ATOM

35 H3 DRG

-3.377 3.006 -4.241 0.1317

ATOM

36 H4 DRG

-6.198 1.662 -1.339 0.1305

ATOM

37 H5 DRG

-7.618 3.616 -1.814 0.1361

ATOM

38 H6 DRG

-3.273 0.746 -3.359 0.1374

ATOM

39 H7 DRG

-4.449 0.188 -2.145 0.1367

ATOM

40 H8 DRG

-1.396 0.115 -2.201 0.1434

ATOM

41 H9 DRG

-2.330 -0.597 -0.864 0.1360

ATOM

42 H10 DRG

-0.101 -0.032 -0.036 0.1383

ATOM

43 H11 DRG

-0.252 1.631 -0.660 0.0964

ATOM

44 H12 DRG

-2.219 3.113 0.610 0.0993

ATOM

45 H13 DRG

-3.080 2.214 1.885 0.1301

ATOM

46 H14 DRG

-4.366 2.352 -0.284 0.1419

ATOM

47 H15 DRG

-4.029 0.682 0.232 0.1350

ATOM

48 H16 DRG

-1.892 3.386 3.024 0.2122

ATOM

49 H17 DRG

-3.108 -0.790 7.973 0.1944

ATOM

50 H18 DRG

-1.223 -3.524 4.515 0.1653

ATOM

51 H19 DRG

-1.319 -5.862 5.848 0.1645

ATOM

52 H20 DRG

-2.360 -5.371 8.202 0.2210

ATOM

53 N5 DRG

-2.865 1.388 -1.399 -0.3932

ATOM

54 H21 DRG

-2.385 2.255 -1.666 0.4269

===================================================================
=================

0953329
ZINC02783129
IUPAC NAME: ethyl 4-[[2-(3-isobutoxyphenyl)-4quinolyl]carbonylthiocarbamoylamino]benzoate
ATOM

1 C1 DRG

-12.778 12.848 1.474 -0.1541

ATOM

2 C2 DRG

-12.588 11.861 0.320 0.0631

ATOM

3 O1 DRG

-11.320 11.171 0.478 -0.3522

ATOM

4 C3 DRG

-10.998 10.261 -0.462 0.5102

ATOM

5 O2 DRG

-11.756 10.049 -1.388 -0.5051

ATOM

6 C4 DRG

-9.726 9.522 -0.368 -0.1178

ATOM

7 C5 DRG

-9.390 8.577 -1.342 -0.0489

ATOM

8 C6 DRG

-8.201 7.889 -1.251 -0.1288

ATOM

9 C7 DRG

-7.333 8.134 -0.190 0.1505

ATOM

10 C8 DRG

-7.667 9.070 0.784 -0.0836

ATOM

11 C9 DRG

-8.852 9.765 0.697 -0.0529

ATOM

12 N1 DRG

-6.131 7.436 -0.101 -0.6212

ATOM

13 C10 DRG

-4.991 8.093 0.190 0.5068

ATOM

14 S1 DRG

-5.035 9.765 0.553 -0.4630

ATOM

15 N2 DRG

-3.816 7.432 0.196 -0.6367

ATOM

16 C11 DRG

-2.675 8.089 0.487 0.5428

ATOM

17 O3 DRG

-2.707 9.276 0.745 -0.3857

ATOM

18 C12 DRG

-1.386 7.365 0.494 -0.0743

ATOM

19 C13 DRG

-1.331 5.989 0.323 -0.1203

ATOM

20 C14 DRG

-0.085 5.343 0.336 0.1967

ATOM

21 N3 DRG

1.044 5.997 0.512 -0.4389

ATOM

22 C15 DRG

1.084 7.319 0.678 0.1317

ATOM

23 C16 DRG

-0.118 8.070 0.681 -0.0594

ATOM

24 C17 DRG

-0.072 9.457 0.862 -0.1044

ATOM

25 C18 DRG

1.131 10.074 1.032 -0.1023

ATOM

26 C19 DRG

2.316 9.341 1.031 -0.0950

ATOM

27 C20 DRG

2.308 7.991 0.858 -0.0907

ATOM

28 C21 DRG

-0.040 3.872 0.153 -0.0177

ATOM

29 C22 DRG

-1.221 3.153 -0.029 -0.1405

ATOM

30 C23 DRG

-1.175 1.785 -0.204 -0.0795

ATOM

31 C24 DRG

0.038 1.122 -0.189 -0.1954

ATOM

32 C25 DRG

1.219 1.830 -0.009 0.1307

ATOM

33 C26 DRG

1.183 3.205 0.162 -0.1073

ATOM

34 O4 DRG

2.409 1.175 -0.001 -0.3096

ATOM

35 C27 DRG

2.372 -0.242 -0.183 0.0622

ATOM

36 C28 DRG

3.796 -0.799 -0.145 -0.0952

ATOM

37 C29 DRG

3.748 -2.326 -0.214 -0.1474

ATOM

38 C30 DRG

4.587 -0.258 -1.337 -0.1486

ATOM

39 H1 DRG

-13.730 13.365 1.356 0.0816

ATOM

40 H2 DRG

-12.774 12.306 2.420 0.0677

ATOM

41 H3 DRG

-11.966 13.575 1.468 0.0683

ATOM

42 H4 DRG

-12.592 12.402 -0.626 0.0720

ATOM

43 H5 DRG

-13.400 11.134 0.326 0.0717

ATOM

44 H6 DRG

-10.062 8.387 -2.165 0.1448

ATOM

45 H7 DRG

-7.941 7.159 -2.003 0.1369

ATOM

46 H8 DRG

-6.993 9.254 1.608 0.1548

ATOM

47 H9 DRG

-9.108 10.494 1.451 0.1462

ATOM

48 H10 DRG

-6.115 6.477 -0.248 0.4112

ATOM

49 H11 DRG

-3.791 6.485 -0.009 0.4107

ATOM

50 H12 DRG

-2.238 5.420 0.180 0.1412

ATOM

51 H13 DRG

-0.984 10.035 0.866 0.1645

ATOM

52 H14 DRG

1.167 11.145 1.171 0.1344

ATOM

53 H15 DRG

3.257 9.853 1.168 0.1354

ATOM

54 H16 DRG

3.235 7.439 0.859 0.1415

ATOM

55 H17 DRG

-2.170 3.668 -0.036 0.1247

ATOM

56 H18 DRG

-2.090 1.230 -0.348 0.1311

ATOM

57 H19 DRG

0.068 0.051 -0.322 0.1308

ATOM

58 H20 DRG

2.100 3.757 0.302 0.1454

ATOM

59 H21 DRG

1.783 -0.695 0.614 0.0632

ATOM

60 H22 DRG

1.917 -0.472 -1.147 0.0636

ATOM

61 H23 DRG

4.281 -0.492 0.782 0.0824

ATOM

62 H24 DRG

3.263 -2.633 -1.141 0.0583

ATOM

63 H25 DRG

4.763 -2.723 -0.187 0.0664

ATOM

64 H26 DRG

3.184 -2.711 0.636 0.0581

ATOM

65 H27 DRG

4.102 -0.565 -2.264 0.0541

ATOM

66 H28 DRG

4.621 0.830 -1.288 0.0629

ATOM

67 H29 DRG

5.602 -0.655 -1.310 0.0583

===================================================================
=================
0596229
ZINC03664754
IUPAC NAME: 2-[6-(9-anthrylmethyleneamino)benzothiazol-2-yl]sulfanyl-N-cyclohexylacetamide
ATOM

1 C1 DRG

15.838 5.936 -3.784 -0.1253

ATOM

2 C2 DRG

14.513 5.506 -3.818 -0.0928

ATOM

3 C3 DRG

13.842 5.172 -2.683 -0.1276

ATOM

4 C4 DRG

14.494 5.253 -1.441 -0.0018

ATOM

5 C5 DRG

15.884 5.708 -1.401 -0.0675

ATOM

6 C6 DRG

16.524 6.040 -2.615 -0.0909

ATOM

7 C7 DRG

16.560 5.806 -0.184 -0.0498

ATOM

8 C8 DRG

15.909 5.473 1.005 -0.0666

ATOM

9 C9 DRG

16.573 5.565 2.247 -0.1071

ATOM

10 C10 DRG

15.910 5.235 3.386 -0.1162

ATOM

11 C11 DRG

14.585 4.805 3.363 -0.1089

ATOM

12 C12 DRG

13.891 4.695 2.198 -0.1285

ATOM

13 C13 DRG

14.516 5.021 0.983 0.0037

ATOM

14 C14 DRG

13.825 4.919 -0.243 -0.0806

ATOM

15 C15 DRG

12.434 4.469 -0.273 0.2232

ATOM

16 N1 DRG

11.859 4.050 0.824 -0.4811

ATOM

17 C16 DRG

10.561 3.628 0.796 0.1060

ATOM

18 C17 DRG

9.587 4.369 0.110 -0.1383

ATOM

19 C18 DRG

8.291 3.968 0.071 -0.0434

ATOM

20 C19 DRG

7.872 2.782 0.722 0.0782

ATOM

21 C20 DRG

8.873 2.052 1.407 -0.1342

ATOM

22 C21 DRG

10.181 2.451 1.451 -0.0503

ATOM

23 S1 DRG

ATOM

24 C22 DRG

6.359 1.142 1.413 0.0956

ATOM

25 N2 DRG

6.629 2.258 0.772 -0.5042

ATOM

26 S2 DRG

4.813 0.314 1.586 0.1305

ATOM

27 C23 DRG

3.750 1.433 0.641 -0.1609

ATOM

28 C24 DRG

2.336 0.911 0.651 0.5339

ATOM

29 O1 DRG

2.073 -0.117 1.239 -0.5214

7.956 0.683 2.071 0.0577

ATOM

30 N3 DRG

1.364 1.586 0.007 -0.7191

ATOM

31 C25 DRG

-0.011 1.079 0.016 0.1452

ATOM

32 C26 DRG

-0.722 1.556 1.284 -0.1302

ATOM

33 C27 DRG

-2.157 1.026 1.294 -0.1178

ATOM

34 C28 DRG

-2.902 1.548 0.064 -0.1232

ATOM

35 C29 DRG

-2.191 1.071 -1.204 -0.1165

ATOM

36 C30 DRG

-0.756 1.601 -1.214 -0.1267

ATOM

37 H1 DRG

16.333 6.191 -4.709 0.1253

ATOM

38 H2 DRG

14.006 5.437 -4.769 0.1256

ATOM

39 H3 DRG

12.815 4.841 -2.736 0.1290

ATOM

40 H4 DRG

17.550 6.375 -2.615 0.1320

ATOM

41 H5 DRG

17.587 6.138 -0.162 0.1377

ATOM

42 H6 DRG

17.600 5.895 2.291 0.1294

ATOM

43 H7 DRG

16.424 5.308 4.333 0.1221

ATOM

44 H8 DRG

14.097 4.553 4.293 0.1219

ATOM

45 H9 DRG

12.864 4.360 2.208 0.1844

ATOM

46 H10 DRG

11.883 4.481 -1.202 0.1183

ATOM

47 H11 DRG

9.874 5.278 -0.397 0.1349

ATOM

48 H12 DRG

7.568 4.563 -0.467 0.1357

ATOM

49 H13 DRG

10.913 1.864 1.985 0.1418

ATOM

50 H14 DRG

4.107 1.493 -0.387 0.1284

ATOM

51 H15 DRG

3.774 2.425 1.093 0.1284

ATOM

52 H16 DRG

1.574 2.408 -0.463 0.4035

ATOM

53 H17 DRG

0.004 -0.011 -0.004 0.0916

ATOM

54 H18 DRG

-0.191 1.184 2.160 0.0684

ATOM

55 H19 DRG

-0.737 2.646 1.304 0.0645

ATOM

56 H20 DRG

-2.664 1.366 2.197 0.0665

ATOM

57 H21 DRG

-2.142 -0.064 1.274 0.0655

ATOM

58 H22 DRG

-2.917 2.638 0.084 0.0630

ATOM

59 H23 DRG

-3.925 1.171 0.071 0.0654

ATOM

60 H24 DRG

-2.722 1.443 -2.080 0.0687

ATOM

61 H25 DRG

-2.176 -0.019 -1.224 0.0662

ATOM

62 H26 DRG

-0.771 2.691 -1.194 0.0691

ATOM

63 H27 DRG

-0.249 1.261 -2.117 0.0698

===================================================================
=================
0794627
ZINC04620640
IUPAC NAME: 5-cyano-6-[(4-ethoxyphenyl)carbamoylmethylsulfanyl]-2-methyl-Nphenyl-4-(4-pyridyl)-4,5-dihydropyridine-3-carboxamide
ATOM

1 C1 DRG

-7.121 2.683 -5.253 -0.1531

ATOM

2 C2 DRG

-5.935 1.841 -4.778 0.0532

ATOM

3 O1 DRG

-4.902 2.702 -4.294 -0.3155

ATOM

4 C3 DRG

-3.770 2.108 -3.830 0.1213

ATOM

5 C4 DRG

-2.728 2.885 -3.346 -0.1331

ATOM

6 C5 DRG

-1.578 2.283 -2.876 -0.1002

ATOM

7 C6 DRG

-1.465 0.899 -2.887 0.1022

ATOM

8 C7 DRG

-2.506 0.122 -3.377 -0.0772

ATOM

9 C8 DRG

-3.658 0.725 -3.842 -0.1887

ATOM

10 N1 DRG

-0.298 0.287 -2.410 -0.6625

ATOM

11 C9 DRG

-0.367 -0.915 -1.805 0.5281

ATOM

12 O2 DRG

-1.446 -1.424 -1.587 -0.5038

ATOM

13 C10 DRG

0.897 -1.628 -1.398 -0.1666

ATOM

14 S1 DRG

0.477 -3.205 -0.616 0.1139

ATOM

15 C11 DRG

2.046 -3.789 -0.263 0.1098

ATOM

16 N2 DRG

3.090 -3.072 -0.587 -0.5295

ATOM

17 C12 DRG

4.338 -3.492 -0.361 0.2736

ATOM

18 C13 DRG

4.602 -4.796 -0.096 -0.1463

ATOM

19 C14 DRG

3.474 -5.805 -0.088 0.1065

ATOM

20 H1 DRG

3.302 -6.181 -1.096 0.1201

ATOM

21 C15 DRG

2.206 -5.119 0.428 -0.2032

ATOM

22 H2 DRG

4.717 -4.415 0.821 0.1187

ATOM

23 C16 DRG

1.092 -5.324 1.368 0.2720

ATOM

24 N3 DRG

0.233 -5.482 2.094 -0.4202

ATOM

25 C17 DRG

3.835 -6.950 0.823 -0.0493

ATOM

26 C18 DRG

4.375 -6.716 2.079 -0.1733

ATOM

27 C19 DRG

4.689 -7.791 2.888 0.1114

ATOM

28 N4 DRG

4.489 -9.027 2.475 -0.4767

ATOM

29 C20 DRG

3.982 -9.288 1.286 0.1091

ATOM

30 C21 DRG

3.639 -8.263 0.424 -0.1482

ATOM

31 C22 DRG

5.926 -5.210 0.166 0.5478

ATOM

32 O3 DRG

6.544 -5.841 -0.673 -0.4750

ATOM

33 N5 DRG

6.506 -4.906 1.344 -0.6766

ATOM

34 C23 DRG

7.844 -5.243 1.572 0.1374

ATOM

35 C24 DRG

8.755 -5.221 0.524 -0.1167

ATOM

36 C25 DRG

10.077 -5.549 0.754 -0.1000

ATOM

37 C26 DRG

10.491 -5.910 2.023 -0.1266

ATOM

38 C27 DRG

9.584 -5.939 3.067 -0.0991

ATOM

39 C28 DRG

8.262 -5.606 2.845 -0.1371

ATOM

40 C29 DRG

5.472 -2.500 -0.400 -0.1434

ATOM

41 H3 DRG

-7.908 2.026 -5.622 0.0795

ATOM

42 H4 DRG

-7.502 3.276 -4.421 0.0669

ATOM

43 H5 DRG

-6.796 3.347 -6.054 0.0668

ATOM

44 H6 DRG

-5.554 1.248 -5.609 0.0628

ATOM

45 H7 DRG

-6.260 1.176 -3.977 0.0631

ATOM

46 H8 DRG

-2.816 3.961 -3.337 0.1368

ATOM

47 H9 DRG

-0.767 2.888 -2.498 0.1341

ATOM

48 H10 DRG

-2.417 -0.955 -3.390 0.1377

ATOM

49 H11 DRG

-4.470 0.121 -4.219 0.1324

ATOM

50 H12 DRG

0.559 0.727 -2.520 0.4137

ATOM

51 H13 DRG

1.511 -1.811 -2.281 0.1322

ATOM

52 H14 DRG

1.452 -1.009 -0.693 0.1315

ATOM

53 H15 DRG

4.545 -5.706 2.421 0.1192

ATOM

54 H16 DRG

5.107 -7.617 3.868 0.1565

ATOM

55 H17 DRG

3.832 -10.313 0.983 0.1618

ATOM

56 H18 DRG

3.224 -8.483 -0.549 0.1432

ATOM

57 H19 DRG

5.995 -4.454 2.034 0.4095

ATOM

58 H20 DRG

8.432 -4.944 -0.468 0.1354

ATOM

59 H21 DRG

10.787 -5.528 -0.059 0.1284

ATOM

60 H22 DRG

11.524 -6.171 2.199 0.1259

ATOM

61 H23 DRG

9.911 -6.221 4.057 0.1288

ATOM

62 H24 DRG

7.555 -5.628 3.661 0.1260

ATOM

63 H25 DRG

5.816 -2.382 -1.428 0.1145

ATOM

64 H26 DRG

5.128 -1.539 -0.019 0.1024

ATOM

65 H27 DRG

6.293 -2.863 0.218 0.0876

===================================================================
=================
0058714
ZINC09041389
IUPAC NAME: 2-[(4-allyl-5-cinnamylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one
ATOM

1 C1 DRG

1.265 9.777 -7.971 -0.1444

ATOM

2 C2 DRG

0.372 9.378 -7.100 -0.1991

ATOM

3 C3 DRG

-0.062 10.301 -5.990 0.1280

ATOM

4 N1 DRG

-1.519 10.448 -6.018 -0.4485

ATOM

5 C4 DRG

-2.440 9.677 -5.364 0.1774

ATOM

6 N2 DRG

-3.618 10.150 -5.655 -0.2505

ATOM

7 N3 DRG

-3.507 11.156 -6.447 -0.2866

ATOM

8 C5 DRG

-2.240 11.382 -6.706 0.1709

ATOM

9 S1 DRG

-1.592 12.653 -7.740 0.0130

ATOM

10 C6 DRG

-3.131 13.450 -8.260 -0.0723

ATOM

11 C7 DRG

-2.815 14.602 -9.179 -0.1517

ATOM

12 C8 DRG

-3.203 14.565 -10.446 -0.0805

ATOM

13 C9 DRG

-2.893 15.695 -11.347 -0.0640

ATOM

14 C10 DRG

-2.196 16.804 -10.866 -0.1107

ATOM

15 C11 DRG

-1.905 17.853 -11.714 -0.1193

ATOM

16 C12 DRG

-2.312 17.811 -13.035 -0.1153

ATOM

17 C13 DRG

-3.007 16.717 -13.517 -0.1198

ATOM

18 C14 DRG

-3.300 15.659 -12.681 -0.1038

ATOM

19 C15 DRG

-2.145 8.503 -4.466 -0.0171

ATOM

20 S2 DRG

ATOM

21 C16 DRG

1
1

-2.114 6.984 -5.450 0.0373

-1.760 5.808 -4.186 0.3717

ATOM

22 N4 DRG

-1.651 4.495 -4.529 -0.6343

ATOM

23 H1 DRG

-1.783 4.187 -5.576 0.4492

ATOM

24 C17 DRG

-1.382 3.519 -3.630 0.5694

ATOM

25 O1 DRG

-1.288 2.348 -3.955 -0.5093

ATOM

26 C18 DRG

-1.214 3.947 -2.273 -0.2549

ATOM

27 C19 DRG

-0.921 3.104 -1.125 -0.0475

ATOM

28 C20 DRG

-0.805 3.725 0.070 -0.1727

ATOM

29 S3 DRG

ATOM

30 C21 DRG

-1.345 5.330 -2.011 0.1013

ATOM

31 N5 DRG

-1.611 6.239 -2.941 -0.4797

ATOM

32 C22 DRG

-0.511 3.093 1.396 -0.0390

ATOM

33 C23 DRG

-0.726 1.578 1.270 -0.1153

ATOM

34 C24 DRG

-0.013 1.086 0.008 -0.1225

ATOM

35 C25 DRG

-0.749 1.591 -1.233 -0.0612

ATOM

36 H2 DRG

1.582 9.104 -8.782 0.1136

ATOM

37 H3 DRG

1.699 10.784 -7.893 0.1067

ATOM

38 H4 DRG

-0.062 8.371 -7.179 0.1241

ATOM

39 H5 DRG

0.246 9.879 -5.022 0.1105

ATOM

40 H6 DRG

0.409 11.285 -6.126 0.1080

ATOM

41 H7 DRG

-3.761 12.720 -8.790 0.1047

ATOM

42 H8 DRG

-3.668 13.823 -7.376 0.1112

ATOM

43 H9 DRG

-2.262 15.473 -8.798 0.1290

ATOM

44 H10 DRG

-3.756 13.694 -10.826 0.1275

ATOM

45 H11 DRG

-1.882 16.840 -9.833 0.1250

ATOM

46 H12 DRG

-1.362 18.710 -11.344 0.1245

ATOM

47 H13 DRG

-2.085 18.637 -13.694 0.1234

-1.076 5.446 -0.271 0.1512

ATOM

48 H14 DRG

-3.322 16.690 -14.550 0.1249

ATOM

49 H15 DRG

-3.843 14.805 -13.059 0.1256

ATOM

50 H16 DRG

-1.167 8.647 -3.983 0.1254

ATOM

51 H17 DRG

-2.926 8.425 -3.696 0.1435

ATOM

52 H18 DRG

0.531 3.303 1.679 0.0860

ATOM

53 H19 DRG

-1.188 3.508 2.158 0.0843

ATOM

54 H20 DRG

-0.311 1.074 2.156 0.0767

ATOM

55 H21 DRG

-1.803 1.366 1.199 0.0699

ATOM

56 H22 DRG

1.020 1.466 -0.002 0.0666

ATOM

57 H23 DRG

0.002 -0.014 0.000 0.0728

ATOM

58 H24 DRG

-1.737 1.113 -1.299 0.0797

ATOM

59 H25 DRG

-0.165 1.351 -2.134 0.0868

===================================================================
=================
0275708
ZINC11784979
IUPAC NAME: N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1yl]methyl]phenoxy]propyl]imidazo[1,2-a]pyridine-2-carboxamide
ATOM

1 C1 DRG

-4.996 19.289 7.215 -0.1230

ATOM

2 C2 DRG

-3.569 19.183 6.744 -0.0757

ATOM

3 C3 DRG

-2.531 19.438 7.622 -0.1038

ATOM

4 C4 DRG

-1.220 19.341 7.194 -0.1092

ATOM

5 C5 DRG

-0.942 18.987 5.888 -0.1483

ATOM

6 C6 DRG

-1.982 18.729 5.004 0.0623

ATOM

7 C7 DRG

-3.299 18.834 5.436 -0.0500

ATOM

8 C8 DRG

-4.430 18.561 4.479 -0.1108

ATOM

9 N1 DRG

-1.705 18.372 3.682 -0.4912

ATOM

10 C9 DRG

-0.946 19.428 2.999 0.0280

ATOM

11 C10 DRG

-0.732 19.034 1.536 0.0035

ATOM

12 C11 DRG

-0.776 16.695 2.160 -0.0012

ATOM

13 C12 DRG

-0.989 17.090 3.623 0.0316

ATOM

14 C13 DRG

0.275 17.375 0.086 0.0510

ATOM

15 C14 DRG

1.214 16.197 0.071 -0.1216

ATOM

16 C15 DRG

2.581 16.403 0.059 -0.1349

ATOM

17 C16 DRG

3.445 15.323 0.046 -0.0693

ATOM

18 C17 DRG

2.944 14.036 0.049 -0.1782

ATOM

19 C18 DRG

1.572 13.827 0.056 0.1428

ATOM

20 C19 DRG

0.707 14.911 0.070 -0.1344

ATOM

21 O1 DRG

1.077 12.561 0.055 -0.3082

ATOM

22 C20 DRG

2.026 11.493 0.040 0.0612

ATOM

23 C21 DRG

1.286 10.153 0.041 -0.1326

ATOM

24 C22 DRG

2.302 9.010 0.025 0.1233

ATOM

25 N2 DRG

1.594 7.727 0.025 -0.7169

ATOM

26 C23 DRG

2.290 6.573 0.013 0.6078

ATOM

27 O2 DRG

3.505 6.596 0.001 -0.5318

ATOM

28 C24 DRG

1.576 5.281 0.014 -0.0034

ATOM

29 C25 DRG

2.157 4.045 0.002 -0.0116

ATOM

30 N3 DRG

1.149 3.129 0.007 -0.3633

ATOM

31 C26 DRG

1.148 1.762 0.001 0.0532

ATOM

32 C27 DRG

-0.013 1.076 0.008 -0.1315

ATOM

33 C28 DRG

-1.241 1.758 0.018 -0.0941

ATOM

34 C29 DRG

-1.258 3.117 0.030 -0.0804

ATOM

35 C30 DRG

-0.035 3.824 0.022 0.2313

ATOM

36 N4 DRG

0.240 5.117 0.025 -0.4703

ATOM

37 H1 DRG

-5.356 20.306 7.058 0.0765

ATOM

38 H2 DRG

-5.618 18.593 6.652 0.0729

ATOM

39 H3 DRG

-5.048 19.046 8.276 0.0720

ATOM

40 H4 DRG

-2.745 19.715 8.643 0.1294

ATOM

41 H5 DRG

-0.412 19.542 7.882 0.1271

ATOM

42 H6 DRG

0.082 18.911 5.554 0.1157

ATOM

43 H7 DRG

-4.693 17.504 4.518 0.0707

ATOM

44 H8 DRG

-5.296 19.161 4.759 0.0683

ATOM

45 H9 DRG

-4.121 18.821 3.466 0.0742

ATOM

46 H10 DRG

0.021 19.554 3.487 0.0632

ATOM

47 H11 DRG

-1.502 20.364 3.046 0.1244

ATOM

48 H12 DRG

-0.144 19.802 1.034 0.1359

ATOM

49 H13 DRG

-1.698 18.934 1.041 0.1410

ATOM

50 H14 DRG

-1.742 16.569 1.672 0.1404

ATOM

51 H15 DRG

-0.219 15.759 2.113 0.1353

ATOM

52 H16 DRG

-0.023 17.190 4.117 0.0624

ATOM

53 H17 DRG

-1.577 16.321 4.125 0.1231

ATOM

54 H18 DRG

0.740 18.217 -0.428 0.1389

ATOM

55 H19 DRG

-0.653 17.108 -0.420 0.1400

ATOM

56 H20 DRG

2.975 17.408 0.060 0.1328

ATOM

57 H21 DRG

4.512 15.487 0.037 0.1392

ATOM

58 H22 DRG

3.619 13.193 0.043 0.1408

ATOM

59 H23 DRG

-0.361 14.751 0.079 0.1398

ATOM

60 H24 DRG

2.660 11.558 0.924 0.0725

ATOM

61 H25 DRG

2.642 11.567 -0.856 0.0734

ATOM

62 H26 DRG

0.652 10.088 -0.844 0.0866

ATOM

63 H27 DRG

0.669 10.080 0.936 0.0856

ATOM

64 H28 DRG

2.936 9.075 0.909 0.0746

ATOM

65 H29 DRG

2.919 9.084 -0.871 0.0751

ATOM

66 H30 DRG

0.624 7.709 0.035 0.4125

ATOM

67 H31 DRG

3.216 3.834 -0.009 0.1969

ATOM

68 H32 DRG

2.086 1.227 -0.011 0.1696

ATOM

69 H33 DRG

0.002 -0.004 0.002 0.1572

ATOM

70 H34 DRG

-2.169 1.205 0.019 0.1483

ATOM

71 H35 DRG

-2.196 3.651 0.041 0.1550

ATOM

72 N5 DRG

0.008 17.755 1.490 -0.3957

ATOM

73 H36 DRG

0.902 17.869 1.981 0.4240

===================================================================
=================
0040176
ZINC11786333
IUPAC NAME: 2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy-1-[(3R)-3-(2pyridylmethoxy)-1-piperidyl]ethanone
ATOM

1 C1 DRG

4.496 -12.336 -0.947 -0.0759

ATOM

2 C2 DRG

3.536 -13.114 -1.575 -0.1724

ATOM

3 C3 DRG

2.523 -12.493 -2.282 0.1037

ATOM

4 N1 DRG

2.461 -11.178 -2.358 -0.4834

ATOM

5 C4 DRG

3.360 -10.408 -1.777 0.1206

ATOM

6 C5 DRG

4.402 -10.957 -1.054 -0.1489

ATOM

7 C6 DRG

3.247 -8.910 -1.899 0.1140

ATOM

8 O1 DRG

4.321 -8.291 -1.189 -0.3723

ATOM

9 C7 DRG

4.307 -6.863 -1.241 0.0817

ATOM

10 H1 DRG

3.855 -6.538 -2.178 0.0695

ATOM

11 C8 DRG

5.741 -6.335 -1.156 -0.1194

ATOM

12 C9 DRG

5.730 -4.807 -1.245 -0.1327

ATOM

13 C10 DRG

4.933 -4.237 -0.067 0.0984

ATOM

14 N2 DRG

3.599 -4.851 -0.057 -0.6044

ATOM

15 C11 DRG

3.495 -6.316 -0.058 0.0908

ATOM

16 C12 DRG

2.490 -4.084 -0.043 0.5173

ATOM

17 O2 DRG

1.394 -4.603 -0.035 -0.5125

ATOM

18 C13 DRG

2.613 -2.582 -0.036 0.0506

ATOM

19 O3 DRG

1.309 -1.997 -0.021 -0.2680

ATOM

20 C14 DRG

1.242 -0.641 -0.013 0.2670

ATOM

21 C15 DRG

0.002 -0.004 0.002 -0.1003

ATOM

22 C16 DRG

-0.017 1.380 0.010 -0.0875

ATOM

23 C17 DRG

1.207 2.051 0.002 0.2043

ATOM

24 N3 DRG

2.336 1.360 -0.013 -0.2357

ATOM

25 N4 DRG

2.351 0.077 -0.020 -0.2798

ATOM

26 N5 DRG

1.240 3.443 0.008 -0.4652

ATOM

27 C18 DRG

0.479 3.994 -1.122 0.0261

ATOM

28 C19 DRG

0.474 5.522 -1.034 -0.0038

ATOM

29 C20 DRG

2.619 5.465 0.086 -0.0018

ATOM

30 C21 DRG

2.625 3.937 -0.002 0.0340

ATOM

31 C22 DRG

1.893 7.484 -1.037 0.0310

ATOM

32 C23 DRG

1.281 8.002 0.265 -0.1374

ATOM

33 C24 DRG

1.317 9.532 0.273 -0.1180

ATOM

34 C25 DRG

0.516 10.067 -0.916 -0.1313

ATOM

35 C26 DRG

1.128 9.549 -2.219 -0.1175

ATOM

36 C27 DRG

1.092 8.019 -2.226 -0.1422

ATOM

37 H2 DRG

5.300 -12.794 -0.389 0.1368

ATOM

38 H3 DRG

3.579 -14.191 -1.514 0.1377

ATOM

39 H4 DRG

1.771 -13.092 -2.774 0.1599

ATOM

40 H5 DRG

5.132 -10.320 -0.577 0.1441

ATOM

41 H6 DRG

2.296 -8.582 -1.478 0.0751

ATOM

42 H7 DRG

3.296 -8.626 -2.951 0.0750

ATOM

43 H8 DRG

6.328 -6.742 -1.979 0.0794

ATOM

44 H9 DRG

6.185 -6.640 -0.208 0.0784

ATOM

45 H10 DRG

5.264 -4.501 -2.182 0.0709

ATOM

46 H11 DRG

6.753 -4.433 -1.208 0.0899

ATOM

47 H12 DRG

4.838 -3.157 -0.179 0.0876

ATOM

48 H13 DRG

5.448 -4.465 0.866 0.0818

ATOM

49 H14 DRG

3.894 -6.711 0.877 0.0839

ATOM

50 H15 DRG

2.450 -6.609 -0.163 0.0974

ATOM

51 H16 DRG

3.146 -2.257 -0.930 0.1036

ATOM

52 H17 DRG

3.164 -2.266 0.850 0.1046

ATOM

53 H18 DRG

-0.916 -0.573 0.008 0.1698

ATOM

54 H19 DRG

-0.950 1.924 0.017 0.1631

ATOM

55 H20 DRG

0.944 3.685 -2.058 0.0731

ATOM

56 H21 DRG

-0.545 3.624 -1.085 0.1301

ATOM

57 H22 DRG

-0.016 5.831 -0.110 0.1436

ATOM

58 H23 DRG

-0.066 5.933 -1.887 0.1420

ATOM

59 H24 DRG

2.154 5.773 1.022 0.1418

ATOM

60 H25 DRG

3.644 5.835 0.049 0.1399

ATOM

61 H26 DRG

3.164 3.526 0.851 0.1345

ATOM

62 H27 DRG

3.114 3.627 -0.926 0.0778

ATOM

63 H28 DRG

2.926 7.823 -1.113 0.1370

ATOM

64 H29 DRG

0.248 7.663 0.341 0.0861

ATOM

65 H30 DRG

1.851 7.621 1.112 0.0871

ATOM

66 H31 DRG

2.350 9.871 0.197 0.0743

ATOM

67 H32 DRG

0.881 9.901 1.201 0.0847

ATOM

68 H33 DRG

0.542 11.157 -0.911 0.0794

ATOM

69 H34 DRG

-0.517 9.728 -0.840 0.0698

ATOM

70 H35 DRG

2.161 9.888 -2.295 0.0746

ATOM

71 H36 DRG

0.558 9.930 -3.065 0.0846

ATOM

72 H37 DRG

1.528 7.650 -3.154 0.0860

ATOM

73 H38 DRG

0.059 7.680 -2.150 0.0873

ATOM

74 N6 DRG

1.870 6.006 -1.068 -0.3965

ATOM

75 H39 DRG

2.314 5.683 -1.935 0.4255

===================================================================
=================
1005531
ZINC11841107
IUPAC NAME: ethyl 4-[[4-[[(3R)-1-(2,3-dimethyl1H-indole-5-carbonyl)-3piperidyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
ATOM

1 C1 DRG

-13.505 5.416 9.382 -0.1562

ATOM

2 C2 DRG

-13.677 6.707 8.579 0.0819

ATOM

3 O1 DRG

-12.589 6.831 7.625 -0.3670

ATOM

4 C3 DRG

-12.592 7.921 6.834 0.6568

ATOM

5 O2 DRG

-13.478 8.745 6.939 -0.5473

ATOM

6 N1 DRG

-11.611 8.097 5.926 -0.6151

ATOM

7 C4 DRG

-11.595 9.280 5.053 0.1039

ATOM

8 C5 DRG

-11.436 8.812 3.602 -0.0157

ATOM

9 C6 DRG

-10.413 6.728 4.304 -0.0208

ATOM

10 C7 DRG

-10.529 7.111 5.783 0.0910

ATOM

11 C8 DRG

-9.967 7.615 2.095 0.0551

ATOM

12 C9 DRG

-8.624 6.938 2.003 -0.2102

ATOM

13 C10 DRG

-8.536 5.562 2.105 -0.0543

ATOM

14 C11 DRG

-7.306 4.939 2.022 -0.1487

ATOM

15 C12 DRG

-6.158 5.695 1.835 0.1745

ATOM

16 C13 DRG

-6.248 7.076 1.739 -0.2094

ATOM

17 C14 DRG

-7.481 7.694 1.818 -0.0476

ATOM

18 O3 DRG

-4.946 5.085 1.753 -0.3008

ATOM

19 C15 DRG

-3.808 5.927 1.561 0.0634

ATOM

20 C16 DRG

-2.544 5.067 1.492 -0.1012

ATOM

21 H1 DRG

-2.477 4.446 2.385 0.0902

ATOM

22 C17 DRG

-1.314 5.973 1.408 -0.1131

ATOM

23 C18 DRG

-0.047 5.115 1.373 -0.1341

ATOM

24 C19 DRG

-0.075 4.220 0.135 0.0930

ATOM

25 N2 DRG

-1.326 3.451 0.129 -0.6092

ATOM

26 C20 DRG

-2.600 4.172 0.250 0.1189

ATOM

27 C21 DRG

-1.306 2.108 0.020 0.5712

ATOM

28 O4 DRG

-2.349 1.487 -0.048 -0.5327

ATOM

29 C22 DRG

-0.016 1.390 -0.017 -0.1587

ATOM

30 C23 DRG

0.208 0.307 0.845 -0.0537

ATOM

31 C24 DRG

1.395 -0.362 0.827 -0.1285

ATOM

32 C25 DRG

2.405 0.023 -0.053 0.1189

ATOM

33 C26 DRG

2.192 1.109 -0.925 -0.1083

ATOM

34 C27 DRG

0.978 1.791 -0.904 -0.0351

ATOM

35 C28 DRG

3.426 1.251 -1.704 -0.1673

ATOM

36 C29 DRG

4.267 0.295 -1.280 0.0808

ATOM

37 N3 DRG

3.673 -0.447 -0.295 -0.5880

ATOM

38 H2 DRG

4.087 -1.194 0.164 0.4176

ATOM

39 C30 DRG

5.660 0.072 -1.811 -0.0971

ATOM

40 C31 DRG

3.698 2.276 -2.774 -0.0792

ATOM

41 H3 DRG

-13.518 4.562 8.704 0.0685

ATOM

42 H4 DRG

-12.555 5.443 9.915 0.0694

ATOM

43 H5 DRG

-14.321 5.323 10.099 0.0903

ATOM

44 H6 DRG

-13.664 7.560 9.257 0.0771

ATOM

45 H7 DRG

-14.627 6.680 8.046 0.0764

ATOM

46 H8 DRG

-10.757 9.923 5.324 0.0999

ATOM

47 H9 DRG

-12.529 9.831 5.160 0.1404

ATOM

48 H10 DRG

-11.311 9.678 2.952 0.1463

ATOM

49 H11 DRG

-12.323 8.255 3.300 0.1371

ATOM

50 H12 DRG

-11.314 6.200 3.992 0.1363

ATOM

51 H13 DRG

-9.546 6.083 4.162 0.1438

ATOM

52 H14 DRG

-9.590 7.545 6.124 0.0976

ATOM

53 H15 DRG

-10.760 6.226 6.376 0.1365

ATOM

54 H16 DRG

-9.955 8.529 1.501 0.1358

ATOM

55 H17 DRG

-10.738 6.945 1.714 0.1365

ATOM

56 H18 DRG

-9.430 4.973 2.250 0.1376

ATOM

57 H19 DRG

-7.238 3.864 2.101 0.1449

ATOM

58 H20 DRG

-5.355 7.668 1.599 0.1401

ATOM

59 H21 DRG

-7.552 8.769 1.740 0.1336

ATOM

60 H22 DRG

-3.727 6.625 2.394 0.0731

ATOM

61 H23 DRG

-3.920 6.483 0.630 0.0721

ATOM

62 H24 DRG

-1.369 6.577 0.502 0.0709

ATOM

63 H25 DRG

-1.284 6.628 2.279 0.0716

ATOM

64 H26 DRG

0.830 5.762 1.336 0.0840

ATOM

65 H27 DRG

-0.004 4.494 2.267 0.0711

ATOM

66 H28 DRG

0.774 3.537 0.160 0.1013

ATOM

67 H29 DRG

-0.022 4.839 -0.761 0.0724

ATOM

68 H30 DRG

-2.758 4.787 -0.636 0.0674

ATOM

69 H31 DRG

-3.417 3.458 0.349 0.0996

ATOM

70 H32 DRG

-0.568 0.001 1.531 0.1312

ATOM

71 H33 DRG

1.554 -1.194 1.497 0.1277

ATOM

72 H34 DRG

0.810 2.625 -1.570 0.1284

ATOM

73 H35 DRG

6.369 0.660 -1.229 0.0803

ATOM

74 H36 DRG

5.913 -0.985 -1.731 0.0702

ATOM

75 H37 DRG

5.704 0.378 -2.856 0.0876

ATOM

76 H38 DRG

4.138 3.165 -2.323 0.0653

ATOM

77 H39 DRG

4.390 1.861 -3.507 0.0659

ATOM

78 H40 DRG

2.764 2.543 -3.268 0.0629

ATOM

79 N4 DRG

-10.230 7.961 3.507 -0.3951

ATOM

80 H41 DRG

-9.426 8.481 3.878 0.4263

===================================================================
=================
0419314
ZINC11871377
IUPAC NAME: (3S)-N,N-diethyl-1-[[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

ATOM

1 C1 DRG

-1.514 0.501 0.695 -0.1693

ATOM

2 C2 DRG

-0.698 0.590 -0.597 0.1064

ATOM

3 N1 DRG

-1.243 1.654 -1.445 -0.5983

ATOM

4 C3 DRG

-0.736 3.022 -1.320 0.0946

ATOM

5 C4 DRG

0.587 3.148 -2.078 -0.1841

ATOM

6 C5 DRG

-2.209 1.372 -2.341 0.5210

ATOM

7 O1 DRG

-2.648 0.245 -2.427 -0.5287

ATOM

8 C6 DRG

-2.746 2.459 -3.237 -0.1316

ATOM

9 H1 DRG

-3.000 3.333 -2.637 0.1173

ATOM

10 C7 DRG

-1.683 2.840 -4.271 -0.1473

ATOM

11 C8 DRG

-2.256 3.901 -5.214 -0.1404

ATOM

12 C9 DRG

-3.521 3.355 -5.880 -0.0124

ATOM

13 C10 DRG

-3.996 1.954 -3.961 0.0160

ATOM

14 C11 DRG

-5.784 2.607 -5.456 0.0451

ATOM

15 C12 DRG

-6.154 3.589 -6.539 -0.1571

ATOM

16 C13 DRG

-5.734 3.373 -7.839 -0.0479

ATOM

17 C14 DRG

-6.076 4.265 -8.837 -0.1178

ATOM

18 C15 DRG

-6.843 5.380 -8.529 0.1471

ATOM

19 C16 DRG

-7.248 5.598 -7.226 -0.1850

ATOM

20 C17 DRG

-6.918 4.701 -6.231 -0.0470

ATOM

21 C18 DRG

-8.056 6.839 -6.896 0.0501

ATOM

22 C19 DRG

-9.391 7.147 -8.909 -0.0537

ATOM

23 C20 DRG

-8.620 6.228 -9.831 0.0486

ATOM

24 O2 DRG

-7.223 6.242 -9.511 -0.3114

ATOM

25 C21 DRG

-10.394 7.441 -6.732 0.0548

ATOM

26 C22 DRG

-11.680 7.504 -7.514 -0.2173

ATOM

27 C23 DRG

-11.920 8.566 -8.366 -0.0504

ATOM

28 C24 DRG

-13.096 8.623 -9.088 -0.2107

ATOM

29 C25 DRG

-14.043 7.619 -8.949 0.1789

ATOM

30 C26 DRG

-13.803 6.556 -8.089 -0.1498

ATOM

31 C27 DRG

-12.623 6.502 -7.374 -0.0501

ATOM

32 O3 DRG

-15.203 7.675 -9.654 -0.2940

ATOM

33 C28 DRG

-15.382 8.797 -10.520 0.0549

ATOM

34 C29 DRG

-16.736 8.688 -11.224 0.0742

ATOM

35 O4 DRG

-17.785 8.785 -10.257 -0.5695

ATOM

36 H2 DRG

-1.460 1.452 1.225 0.0579

ATOM

37 H3 DRG

-2.553 0.277 0.453 0.0580

ATOM

38 H4 DRG

-1.109 -0.290 1.326 0.0758

ATOM

39 H5 DRG

-0.752 -0.361 -1.127 0.0894

ATOM

40 H6 DRG

0.341 0.814 -0.356 0.0864

ATOM

41 H7 DRG

-1.462 3.719 -1.739 0.0788

ATOM

42 H8 DRG

-0.575 3.255 -0.267 0.0894

ATOM

43 H9 DRG

0.775 4.196 -2.311 0.0750

ATOM

44 H10 DRG

1.398 2.763 -1.459 0.0709

ATOM

45 H11 DRG

0.532 2.574 -3.003 0.0657

ATOM

46 H12 DRG

-0.806 3.241 -3.762 0.1144

ATOM

47 H13 DRG

-1.400 1.957 -4.845 0.0912

ATOM

48 H14 DRG

-1.519 4.146 -5.979 0.1191

ATOM

49 H15 DRG

-2.503 4.798 -4.646 0.0898

ATOM

50 H16 DRG

-3.271 2.466 -6.460 0.1339

ATOM

51 H17 DRG

-3.940 4.113 -6.542 0.1287

ATOM

52 H18 DRG

-3.744 1.072 -4.549 0.1448

ATOM

53 H19 DRG

-4.760 1.696 -3.228 0.1374

ATOM

54 H20 DRG

-5.687 1.611 -5.887 0.1459

ATOM

55 H21 DRG

-6.562 2.599 -4.693 0.1411

ATOM

56 H22 DRG

-5.137 2.504 -8.074 0.1507

ATOM

57 H23 DRG

-5.747 4.096 -9.852 0.1576

ATOM

58 H24 DRG

-7.250 4.868 -5.217 0.1486

ATOM

59 H25 DRG

-8.163 6.928 -5.815 0.1417

ATOM

60 H26 DRG

-7.548 7.720 -7.286 0.1476

ATOM

61 H27 DRG

-10.425 7.198 -9.251 0.1527

ATOM

62 H28 DRG

-8.958 8.146 -8.969 0.1428

ATOM

63 H29 DRG

-9.002 5.213 -9.728 0.0858

ATOM

64 H30 DRG

-8.755 6.558 -10.861 0.1528

ATOM

65 H31 DRG

-10.566 6.921 -5.790 0.1353

ATOM

66 H32 DRG

-10.042 8.453 -6.530 0.1401

ATOM

67 H33 DRG

-11.184 9.350 -8.470 0.1349

ATOM

68 H34 DRG

-13.280 9.451 -9.756 0.1428

ATOM

69 H35 DRG

-14.538 5.773 -7.979 0.1458

ATOM

70 H36 DRG

-12.435 5.675 -6.705 0.1363

ATOM

71 H37 DRG

-15.351 9.717 -9.935 0.0786

ATOM

72 H38 DRG

-14.586 8.813 -11.264 0.0836

ATOM

73 H39 DRG

-16.835 9.495 -11.949 0.0773

ATOM

74 H40 DRG

-16.803 7.728 -11.736 0.0618

ATOM

75 H41 DRG

-18.673 8.723 -10.634 0.3917

ATOM

76 N2 DRG

-4.513 3.030 -4.833 -0.3919

ATOM

77 H42 DRG

-4.682 3.868 -4.265 0.4244

ATOM

78 N3 DRG

-9.398 6.682 -7.506 -0.3928

ATOM

79 H43 DRG

-9.653 5.687 -7.490 0.4233

===================================================================
=================
0356780
ZINC11963881
IUPAC NAME: 2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy-N-[1-(m-tolyl)-4piperidyl]acetamide
ATOM

1 C1 DRG

-2.514 0.976 0.019 -0.1175

ATOM

2 C2 DRG

-1.220 1.749 0.017 -0.0599

ATOM

3 C3 DRG

-0.013 1.076 0.008 -0.1451

ATOM

4 C4 DRG

1.176 1.782 0.000 -0.0888

ATOM

5 C5 DRG

1.161 3.163 0.008 -0.1778

ATOM

6 C6 DRG

-0.050 3.842 0.023 0.1126

ATOM

7 C7 DRG

-1.243 3.130 0.031 -0.1410

ATOM

8 N1 DRG

-0.069 5.239 0.031 -0.4892

ATOM

9 C8 DRG

-0.858 5.761 -1.092 0.0608

ATOM

10 C9 DRG

-0.978 7.282 -0.969 -0.1287

ATOM

11 C10 DRG

0.422 7.902 -0.973 0.1453

ATOM

12 C11 DRG

1.238 7.305 0.178 -0.1250

ATOM

13 C12 DRG

1.295 5.784 0.022 0.0538

ATOM

14 N2 DRG

0.317 9.352 -0.798 -0.7191

ATOM

15 C13 DRG

0.112 10.147 -1.867 0.5155

ATOM

16 O1 DRG

0.013 9.661 -2.973 -0.5134

ATOM

17 C14 DRG

0.004 11.639 -1.687 0.0480

ATOM

18 O2 DRG

-0.213 12.258 -2.957 -0.2674

ATOM

19 C15 DRG

-0.333 13.610 -2.971 0.2667

ATOM

20 C16 DRG

-0.545 14.280 -4.175 -0.1006

ATOM

21 C17 DRG

-0.662 15.658 -4.140 -0.0878

ATOM

22 C18 DRG

-0.561 16.292 -2.901 0.2041

ATOM

23 N3 DRG

-0.358 15.573 -1.809 -0.2359

ATOM

24 N4 DRG

-0.255 14.294 -1.843 -0.2793

ATOM

25 N5 DRG

-0.671 17.678 -2.814 -0.4650

ATOM

26 C19 DRG

0.314 18.340 -3.680 0.0260

ATOM

27 C20 DRG

0.108 19.855 -3.617 -0.0038

ATOM

28 C21 DRG

-0.740 19.646 -1.360 -0.0017

ATOM

29 C22 DRG

-0.534 18.131 -1.423 0.0338

ATOM

30 C23 DRG

0.129 21.770 -2.134 0.0310

ATOM

31 C24 DRG

-1.274 22.198 -2.570 -0.1374

ATOM

32 C25 DRG

-1.395 23.720 -2.475 -0.1180

ATOM

33 C26 DRG

-0.356 24.373 -3.388 -0.1313

ATOM

34 C27 DRG

1.047 23.945 -2.952 -0.1175

ATOM

35 C28 DRG

1.168 22.423 -3.047 -0.1422

ATOM

36 H1 DRG

-2.821 0.783 1.047 0.0731

ATOM

37 H2 DRG

-3.285 1.556 -0.488 0.0665

ATOM

38 H3 DRG

-2.371 0.028 -0.501 0.0685

ATOM

39 H4 DRG

0.002 -0.004 0.002 0.1219

ATOM

40 H5 DRG

2.118 1.253 -0.012 0.1232

ATOM

41 H6 DRG

2.090 3.714 0.002 0.1253

ATOM

42 H7 DRG

-2.186 3.655 0.043 0.1237

ATOM

43 H8 DRG

-0.363 5.511 -2.030 0.0477

ATOM

44 H9 DRG

-1.852 5.316 -1.076 0.0878

ATOM

45 H10 DRG

-1.485 7.533 -0.038 0.0777

ATOM

46 H11 DRG

-1.550 7.671 -1.812 0.0778

ATOM

47 H12 DRG

0.915 7.684 -1.920 0.0910

ATOM

48 H13 DRG

0.766 7.557 1.127 0.0819

ATOM

49 H14 DRG

2.250 7.711 0.155 0.0803

ATOM

50 H15 DRG

1.863 5.355 0.847 0.0914

ATOM

51 H16 DRG

1.779 5.533 -0.922 0.0504

ATOM

52 H17 DRG

0.396 9.741 0.088 0.4044

ATOM

53 H18 DRG

-0.833 11.866 -1.025 0.1045

ATOM

54 H19 DRG

0.926 12.020 -1.249 0.1033

ATOM

55 H20 DRG

-0.616 13.739 -5.107 0.1696

ATOM

56 H21 DRG

-0.828 16.226 -5.044 0.1631

ATOM

57 H22 DRG

1.321 18.096 -3.339 0.0731

ATOM

58 H23 DRG

0.184 17.998 -4.707 0.1301

ATOM

59 H24 DRG

-0.888 20.102 -3.984 0.1436

ATOM

60 H25 DRG

0.857 20.350 -4.236 0.1420

ATOM

61 H26 DRG

-1.746 19.891 -1.701 0.1418

ATOM

62 H27 DRG

-0.611 19.988 -0.333 0.1399

ATOM

63 H28 DRG

-1.282 17.636 -0.804 0.1345

ATOM

64 H29 DRG

0.462 17.883 -1.056 0.0779

ATOM

65 H30 DRG

0.301 22.084 -1.105 0.1370

ATOM

66 H31 DRG

-1.446 21.884 -3.600 0.0861

ATOM

67 H32 DRG

-2.014 21.733 -1.920 0.0871

ATOM

68 H33 DRG

-1.223 24.035 -1.446 0.0743

ATOM

69 H34 DRG

-2.395 24.025 -2.786 0.0847

ATOM

70 H35 DRG

-0.442 25.457 -3.320 0.0794

ATOM

71 H36 DRG

-0.528 24.059 -4.418 0.0698

ATOM

72 H37 DRG

1.219 24.259 -1.923 0.0746

ATOM

73 H38 DRG

1.787 24.410 -3.603 0.0846

ATOM

74 H39 DRG

2.168 22.118 -2.737 0.0859

ATOM

75 H40 DRG

0.996 22.108 -4.077 0.0873

ATOM

76 N6 DRG

0.271 20.301 -2.217 -0.3965

ATOM

77 H41 DRG

1.207 20.037 -1.889 0.4255

===================================================================
=================
0315253
ZINC12190465
IUPAC NAME: ethyl 4-[[1-(2-cyclooctyl-1,3-dioxo-isoindolin-4-yl)piperidine-4carbonyl]amino]piperidine-1-carboxylate
ATOM

1 C1 DRG

-9.528 12.973 -1.994 -0.1539

ATOM

2 C2 DRG

-9.873 11.503 -1.748 0.0817

ATOM

3 O1 DRG

-9.283 10.686 -2.793 -0.3695

ATOM

4 C3 DRG

-9.494 9.358 -2.723 0.6519

ATOM

5 O2 DRG

-10.152 8.895 -1.813 -0.5720

ATOM

6 N1 DRG

-8.975 8.543 -3.662 -0.5966

ATOM

7 C4 DRG

-9.196 7.092 -3.599 0.1307

ATOM

8 C5 DRG

-7.839 6.383 -3.656 -0.1427

ATOM

9 C6 DRG

-7.077 6.849 -4.899 0.1443

ATOM

10 C7 DRG

-6.831 8.357 -4.812 -0.1449

ATOM

11 C8 DRG

-8.176 9.088 -4.768 0.1149

ATOM

12 N2 DRG

-5.792 6.149 -4.974 -0.7283

ATOM

13 C9 DRG

-5.182 5.988 -6.165 0.5212

ATOM

14 O3 DRG

-5.696 6.422 -7.174 -0.5298

ATOM

15 C10 DRG

-3.860 5.267 -6.243 -0.1107

ATOM

16 C11 DRG

-3.387 5.222 -7.699 -0.0947

ATOM

17 C12 DRG

-2.076 4.436 -7.780 0.0610

ATOM

18 N3 DRG

-2.288 3.075 -7.272 -0.4841

ATOM

19 C13 DRG

-2.697 3.091 -5.862 0.0487

ATOM

20 C14 DRG

-4.026 3.836 -5.723 -0.1079

ATOM

21 C15 DRG

-1.154 2.296 -7.451 0.1885

ATOM

22 C16 DRG

-0.429 1.844 -6.347 -0.1513

ATOM

23 C17 DRG

0.698 1.070 -6.522 -0.0671

ATOM

24 C18 DRG

1.129 0.728 -7.797 -0.0688

ATOM

25 C19 DRG

0.425 1.166 -8.905 -0.1164

ATOM

26 C20 DRG

-0.730 1.959 -8.736 -0.1674

ATOM

27 C21 DRG

-1.223 2.250 -10.092 0.5757

ATOM

28 O4 DRG

-2.204 2.915 -10.362 -0.4532

ATOM

29 N4 DRG

-0.410 1.656 -10.983 -0.5739

ATOM

30 C22 DRG

0.589 0.999 -10.364 0.5736

ATOM

31 O5 DRG

1.475 0.376 -10.913 -0.4578

ATOM

32 C23 DRG

-0.584 1.719 -12.436 0.1345

ATOM

33 C24 DRG

0.648 2.368 -13.070 -0.1344

ATOM

34 C25 DRG

0.211 3.530 -13.964 -0.1202

ATOM

35 C26 DRG

-0.369 2.979 -15.268 -0.1301

ATOM

36 C27 DRG

-1.775 2.435 -15.012 -0.1317

ATOM

37 C28 DRG

-1.776 0.915 -15.191 -0.1222

ATOM

38 C29 DRG

-0.543 0.321 -14.506 -0.1341

ATOM

39 C30 DRG

-0.758 0.305 -12.991 -0.1327

ATOM

40 H1 DRG

-8.445 13.099 -1.987 0.0666

ATOM

41 H2 DRG

-9.923 13.282 -2.962 0.0673

ATOM

42 H3 DRG

-9.970 13.587 -1.209 0.0835

ATOM

43 H4 DRG

-10.955 11.378 -1.755 0.0713

ATOM

44 H5 DRG

-9.478 11.195 -0.780 0.0706

ATOM

45 H6 DRG

-9.808 6.778 -4.445 0.0778

ATOM

46 H7 DRG

-9.701 6.839 -2.667 0.1032

ATOM

47 H8 DRG

-7.993 5.305 -3.707 0.0883

ATOM

48 H9 DRG

-7.263 6.627 -2.763 0.0752

ATOM

49 H10 DRG

-7.664 6.628 -5.790 0.0933

ATOM

50 H11 DRG

-6.265 8.582 -3.908 0.0701

ATOM

51 H12 DRG

-6.267 8.685 -5.686 0.0842

ATOM

52 H13 DRG

-8.705 8.938 -5.710 0.0761

ATOM

53 H14 DRG

-8.009 10.153 -4.608 0.0969

ATOM

54 H15 DRG

-5.381 5.801 -4.168 0.3999

ATOM

55 H16 DRG

-3.123 5.793 -5.637 0.0967

ATOM

56 H17 DRG

-3.226 6.237 -8.061 0.0804

ATOM

57 H18 DRG

-4.144 4.731 -8.312 0.0869

ATOM

58 H19 DRG

-1.317 4.935 -7.177 0.0459

ATOM

59 H20 DRG

-1.744 4.390 -8.817 0.0940

ATOM

60 H21 DRG

-2.815 2.068 -5.506 0.0902

ATOM

61 H22 DRG

-1.934 3.596 -5.268 0.0535

ATOM

62 H23 DRG

-4.322 3.862 -4.674 0.0785

ATOM

63 H24 DRG

-4.793 3.325 -6.306 0.0825

ATOM

64 H25 DRG

-0.752 2.102 -5.349 0.1448

ATOM

65 H26 DRG

1.250 0.726 -5.660 0.1436

ATOM

66 H27 DRG

2.014 0.121 -7.924 0.1422

ATOM

67 H28 DRG

-1.468 2.313 -12.670 0.1189

ATOM

68 H29 DRG

1.180 1.629 -13.669 0.0893

ATOM

69 H30 DRG

1.306 2.741 -12.285 0.0658

ATOM

70 H31 DRG

1.071 4.161 -14.186 0.0673

ATOM

71 H32 DRG

-0.549 4.119 -13.449 0.0662

ATOM

72 H33 DRG

0.269 2.176 -15.638 0.0755

ATOM

73 H34 DRG

-0.417 3.776 -16.010 0.0625

ATOM

74 H35 DRG

-2.080 2.681 -13.995 0.0684

ATOM

75 H36 DRG

-2.473 2.884 -15.719 0.0631

ATOM

76 H37 DRG

-2.677 0.497 -14.742 0.0630

ATOM

77 H38 DRG

-1.753 0.674 -16.253 0.0638

ATOM

78 H39 DRG

0.332 0.928 -14.742 0.0895

ATOM

79 H40 DRG

-0.385 -0.697 -14.862 0.0669

ATOM

80 H41 DRG

-0.030 -0.360 -12.528 0.0773

ATOM

81 H42 DRG

-1.765 -0.050 -12.772 0.0683

===================================================================
=================
1037097
ZINC12243260
IUPAC NAME: N-[3-[4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methyl-amino]-1piperidyl]phenyl]-4-phenyl-butanamide
ATOM

1 C1 DRG

10.982 2.469 -0.036 -0.0553

ATOM

2 C2 DRG

10.077 4.328 -1.296 -0.0098

ATOM

3 C3 DRG

11.203 5.275 -0.876 -0.1414

ATOM

4 H1 DRG

12.087 4.707 -0.587 0.1346

ATOM

5 C4 DRG

10.738 6.176 0.291 -0.1708

ATOM

6 C5 DRG

11.371 7.549 -0.060 0.0127

ATOM

7 C6 DRG

11.542 6.244 -2.024 0.0000

ATOM

8 C7 DRG

12.201 8.581 -2.103 0.0073

ATOM

9 C8 DRG

12.033 9.927 -1.395 0.0264

ATOM

10 O1 DRG

12.403 9.792 -0.021 -0.4038

ATOM

11 C9 DRG

12.282 10.999 0.734 0.0247

ATOM

12 C10 DRG

8.605 2.586 -0.482 0.0253

ATOM

13 C11 DRG

8.377 1.588 0.656 -0.1392

ATOM

14 C12 DRG

7.071 0.830 0.409 0.0496

ATOM

15 N1 DRG

5.956 1.783 0.340 -0.4861

ATOM

16 C13 DRG

6.129 2.722 -0.776 0.0557

ATOM

17 C14 DRG

7.407 3.537 -0.564 -0.1378

ATOM

18 C15 DRG

4.732 1.115 0.247 0.1103

ATOM

19 C16 DRG

4.697 -0.274 0.231 -0.1816

ATOM

20 C17 DRG

3.487 -0.934 0.140 -0.0686

ATOM

21 C18 DRG

2.308 -0.216 0.069 -0.1326

ATOM

22 C19 DRG

2.337 1.172 0.079 0.1795

ATOM

23 C20 DRG

3.551 1.839 0.170 -0.1648

ATOM

24 N2 DRG

1.143 1.898 0.001 -0.6809

ATOM

25 C21 DRG

0.109 1.419 -0.717 0.5136

ATOM

26 O2 DRG

0.243 0.408 -1.374 -0.5086

ATOM

27 C22 DRG

-1.213 2.143 -0.710 -0.1401

ATOM

28 C23 DRG

-2.207 1.400 -1.605 -0.1000

ATOM

29 C24 DRG

-3.549 2.134 -1.597 -0.0799

ATOM

30 C25 DRG

-4.527 1.402 -2.478 -0.0871

ATOM

31 C26 DRG

-4.627 1.726 -3.819 -0.1182

ATOM

32 C27 DRG

-5.521 1.051 -4.628 -0.1178

ATOM

33 C28 DRG

-6.323 0.059 -4.096 -0.1215

ATOM

34 C29 DRG

-6.228 -0.261 -2.754 -0.1165

ATOM

35 C30 DRG

-5.330 0.411 -1.946 -0.1170

ATOM

36 H2 DRG

11.130 1.873 -0.937 0.1303

ATOM

37 H3 DRG

11.873 3.066 0.156 0.1227

ATOM

38 H4 DRG

10.799 1.807 0.811 0.1327

ATOM

39 H5 DRG

10.368 3.798 -2.203 0.1459

ATOM

40 H6 DRG

9.170 4.902 -1.485 0.1373

ATOM

41 H7 DRG

9.651 6.248 0.314 0.1035

ATOM

42 H8 DRG

11.121 5.805 1.241 0.1255

ATOM

43 H9 DRG

12.417 7.577 0.244 0.1483

ATOM

44 H10 DRG

10.814 8.362 0.405 0.1494

ATOM

45 H11 DRG

12.597 6.157 -2.283 0.1481

ATOM

46 H12 DRG

10.927 6.018 -2.895 0.1416

ATOM

47 H13 DRG

13.219 8.219 -1.959 0.1393

ATOM

48 H14 DRG

12.005 8.704 -3.168 0.1493

ATOM

49 H15 DRG

12.673 10.670 -1.872 0.1046

ATOM

50 H16 DRG

10.993 10.246 -1.462 0.0766

ATOM

51 H17 DRG

11.247 11.341 0.711 0.0537

ATOM

52 H18 DRG

12.580 10.814 1.766 0.1023

ATOM

53 H19 DRG

12.927 11.764 0.302 0.0592

ATOM

54 H20 DRG

8.708 2.047 -1.424 0.1429

ATOM

55 H21 DRG

8.314 2.124 1.603 0.0983

ATOM

56 H22 DRG

9.207 0.881 0.692 0.1004

ATOM

57 H23 DRG

6.899 0.128 1.225 0.1094

ATOM

58 H24 DRG

7.141 0.283 -0.531 0.0605

ATOM

59 H25 DRG

6.203 2.166 -1.711 0.0574

ATOM

60 H26 DRG

5.273 3.395 -0.820 0.1036

ATOM

61 H27 DRG

7.328 4.103 0.363 0.0972

ATOM

62 H28 DRG

7.544 4.223 -1.400 0.0908

ATOM

63 H29 DRG

5.616 -0.838 0.291 0.1270

ATOM

64 H30 DRG

3.462 -2.014 0.127 0.1329

ATOM

65 H31 DRG

1.364 -0.736 0.003 0.1392

ATOM

66 H32 DRG

3.576 2.919 0.182 0.1266

ATOM

67 H33 DRG

1.061 2.746 0.465 0.4130

ATOM

68 H34 DRG

-1.600 2.182 0.309 0.1021

ATOM

69 H35 DRG

-1.074 3.157 -1.085 0.0987

ATOM

70 H36 DRG

-1.820 1.361 -2.623 0.0728

ATOM

71 H37 DRG

-2.345 0.386 -1.230 0.0744

ATOM

72 H38 DRG

-3.936 2.174 -0.579 0.0746

ATOM

73 H39 DRG

-3.410 3.148 -1.972 0.0731

ATOM

74 H40 DRG

-4.003 2.504 -4.234 0.1192

ATOM

75 H41 DRG

-5.595 1.301 -5.676 0.1224

ATOM

76 H42 DRG

-7.024 -0.465 -4.727 0.1230

ATOM

77 H43 DRG

-6.855 -1.035 -2.338 0.1234

ATOM

78 H44 DRG

-5.255 0.161 -0.898 0.1208

ATOM

79 N3 DRG

9.823 3.373 -0.197 -0.3937

ATOM

80 H45 DRG

9.685 3.897 0.675 0.4267

ATOM

81 N4 DRG

11.246 7.588 -1.525 -0.3978

ATOM

82 H46 DRG

10.288 7.851 -1.785 0.4304

===================================================================
=================
0848203
ZINC12726947
IUPAC NAME: (4-ethylpiperazin-1-yl)-[4-[4-[methyl-[2-(4-methylphenoxy)ethyl]amino]-1-

piperidyl]phenyl]methanone
ATOM

1 C1 DRG

5.069 2.865 -3.663 -0.1915

ATOM

2 C2 DRG

3.560 2.976 -3.888 -0.0060

ATOM

3 C3 DRG

1.450 3.312 -2.750 -0.0163

ATOM

4 C4 DRG

0.809 3.473 -1.367 0.0671

ATOM

5 N1 DRG

1.073 2.255 -0.585 -0.6309

ATOM

6 C5 DRG

2.460 1.776 -0.491 0.0884

ATOM

7 C6 DRG

3.035 1.679 -1.913 -0.0190

ATOM

8 C7 DRG

0.071 1.599 0.032 0.5719

ATOM

9 O1 DRG

0.289 0.539 0.586 -0.5010

ATOM

10 C8 DRG

-1.292 2.164 0.031 -0.1645

ATOM

11 C9 DRG

-1.475 3.550 0.033 -0.0718

ATOM

12 C10 DRG

-2.748 4.074 0.026 -0.1765

ATOM

13 C11 DRG

-3.852 3.226 0.029 0.1406

ATOM

14 C12 DRG

-3.672 1.846 0.033 -0.1386

ATOM

15 C13 DRG

-2.402 1.315 0.034 -0.0272

ATOM

16 N2 DRG

-5.136 3.759 0.028 -0.4901

ATOM

17 C14 DRG

-5.918 3.245 -1.103 0.0596

ATOM

18 C15 DRG

-7.363 3.736 -0.991 -0.1448

ATOM

19 C16 DRG

-7.378 5.267 -0.989 0.0258

ATOM

20 C17 DRG

-6.517 5.777 0.170 -0.1422

ATOM

21 C18 DRG

-5.097 5.227 0.024 0.0512

ATOM

22 C19 DRG

-8.799 7.209 -0.715 -0.0531

ATOM

23 C20 DRG

-9.613 5.273 -1.920 -0.0025

ATOM

24 C21 DRG

-11.083 5.416 -1.518 0.0282

ATOM

25 O2 DRG

-11.414 6.802 -1.410 -0.3252

ATOM

26 C22 DRG

-12.691 7.105 -1.059 0.0975

ATOM

27 C23 DRG

-13.608 6.090 -0.828 -0.1963

ATOM

28 C24 DRG

-14.904 6.401 -0.464 -0.0809

ATOM

29 C25 DRG

-15.291 7.723 -0.343 -0.0991

ATOM

30 C26 DRG

-14.381 8.736 -0.578 -0.0800

ATOM

31 C27 DRG

-13.082 8.431 -0.935 -0.1365

ATOM

32 C28 DRG

-16.708 8.059 0.047 -0.1219

ATOM

33 H1 DRG

5.411 3.711 -3.066 0.0816

ATOM

34 H2 DRG

5.291 1.937 -3.137 0.0812

ATOM

35 H3 DRG

5.582 2.869 -4.625 0.1089

ATOM

36 H4 DRG

3.219 2.131 -4.485 0.1310

ATOM

37 H5 DRG

3.339 3.905 -4.414 0.1305

ATOM

38 H6 DRG

0.943 2.516 -3.295 0.1348

ATOM

39 H7 DRG

1.359 4.246 -3.304 0.1423

ATOM

40 H8 DRG

-0.266 3.612 -1.476 0.1413

ATOM

41 H9 DRG

1.241 4.335 -0.859 0.0992

ATOM

42 H10 DRG

3.050 2.478 0.099 0.0983

ATOM

43 H11 DRG

2.477 0.793 -0.019 0.1386

ATOM

44 H12 DRG

2.506 0.905 -2.470 0.1361

ATOM

45 H13 DRG

4.094 1.428 -1.860 0.1451

ATOM

46 H14 DRG

-0.619 4.209 0.035 0.1369

ATOM

47 H15 DRG

-2.890 5.145 0.022 0.1379

ATOM

48 H16 DRG

-4.531 1.190 0.035 0.1392

ATOM

49 H17 DRG

-2.264 0.244 0.037 0.1419

ATOM

50 H18 DRG

-5.484 3.604 -2.037 0.0602

ATOM

51 H19 DRG

-5.903 2.155 -1.091 0.1064

ATOM

52 H20 DRG

-7.802 3.367 -0.064 0.1012

ATOM

53 H21 DRG

-7.940 3.368 -1.840 0.1004

ATOM

54 H22 DRG

-6.975 5.637 -1.932 0.1388

ATOM

55 H23 DRG

-6.943 5.440 1.115 0.0997

ATOM

56 H24 DRG

-6.489 6.866 0.152 0.1026

ATOM

57 H25 DRG

-4.485 5.576 0.856 0.1065

ATOM

58 H26 DRG

-4.667 5.576 -0.915 0.0615

ATOM

59 H27 DRG

-8.481 7.652 -1.659 0.1227

ATOM

60 H28 DRG

-9.816 7.528 -0.488 0.1406

ATOM

61 H29 DRG

-8.129 7.533 0.082 0.1202

ATOM

62 H30 DRG

-9.421 5.869 -2.812 0.1438

ATOM

63 H31 DRG

-9.394 4.226 -2.128 0.1487

ATOM

64 H32 DRG

-11.714 4.950 -2.275 0.1103

ATOM

65 H33 DRG

-11.246 4.928 -0.557 0.0855

ATOM

66 H34 DRG

-13.308 5.057 -0.927 0.1264

ATOM

67 H35 DRG

-15.617 5.611 -0.280 0.1314

ATOM

68 H36 DRG

-14.686 9.768 -0.482 0.1366

ATOM

69 H37 DRG

-12.371 9.223 -1.118 0.1321

ATOM

70 H38 DRG

-17.319 8.153 -0.850 0.0766

ATOM

71 H39 DRG

-17.109 7.266 0.679 0.0708

ATOM

72 H40 DRG

-16.720 9.001 0.595 0.0718

ATOM

73 N3 DRG

2.883 2.993 -2.575 -0.3967

ATOM

74 H41 DRG

3.315 3.714 -1.986 0.4275

ATOM

75 N4 DRG

-8.768 5.734 -0.799 -0.3924

ATOM

76 H42 DRG

-9.134 5.342 0.077 0.4276

===================================================================
=================

0425621
ZINC14995566
IUPAC NAME: 1-[4-[2-[4-[3-[(methyl-(2-thienylmethyl)amino)methyl]phenoxy]-1piperidyl]-2-oxo-ethyl]phenyl]imidazolidin-2-one
ATOM

1 C1 DRG

-1.964 0.197 -2.137 -0.0531

ATOM

2 C2 DRG

-1.298 -0.756 -0.013 0.0487

ATOM

3 C3 DRG

0.000 0.007 0.023 -0.1198

ATOM

4 C4 DRG

1.201 -0.674 0.092 -0.1350

ATOM

5 C5 DRG

2.394 0.023 0.124 -0.0691

ATOM

6 C6 DRG

2.389 1.405 0.087 -0.1812

ATOM

7 C7 DRG

1.186 2.091 0.018 0.1434

ATOM

8 C8 DRG

-0.010 1.388 -0.015 -0.1343

ATOM

9 O1 DRG

1.178 3.450 -0.019 -0.3027

ATOM

10 C9 DRG

2.441 4.109 0.094 0.0858

ATOM

11 C10 DRG

2.824 4.227 1.571 -0.1619

ATOM

12 C11 DRG

4.194 4.902 1.687 0.1094

ATOM

13 N1 DRG

4.151 6.185 0.971 -0.6225

ATOM

14 C12 DRG

3.708 6.196 -0.430 0.1145

ATOM

15 C13 DRG

2.344 5.506 -0.523 -0.1286

ATOM

16 C14 DRG

4.509 7.328 1.587 0.5177

ATOM

17 O2 DRG

4.469 8.380 0.985 -0.5170

ATOM

18 C15 DRG

4.961 7.299 3.025 -0.0950

ATOM

19 C16 DRG

5.302 8.697 3.472 -0.1027

ATOM

20 C17 DRG

6.592 9.174 3.324 -0.0724

ATOM

21 C18 DRG

6.907 10.456 3.728 -0.1522

ATOM

22 C19 DRG

5.930 11.264 4.294 0.1946

ATOM

23 C20 DRG

4.637 10.781 4.446 -0.1586

ATOM

24 C21 DRG

4.327 9.499 4.036 -0.0744

ATOM

25 N2 DRG

6.247 12.562 4.708 -0.5714

ATOM

26 C22 DRG

5.341 13.474 5.424 0.0843

ATOM

27 C23 DRG

6.185 14.746 5.630 0.0908

ATOM

28 N3 DRG

7.476 14.417 5.009 -0.7350

ATOM

29 C24 DRG

7.425 13.170 4.522 0.6997

ATOM

30 O3 DRG

8.363 12.640 3.958 -0.5646

ATOM

31 C25 DRG

-2.786 -1.982 -1.477 0.1010

ATOM

32 C26 DRG

-2.971 -2.440 -2.901 -0.2681

ATOM

33 C27 DRG

-2.412 -3.499 -3.537 -0.0808

ATOM

34 C28 DRG

-2.733 -3.732 -4.861 -0.1801

ATOM

35 C29 DRG

-3.590 -2.889 -5.488 -0.1181

ATOM

36 S1 DRG

-3.977 -1.725 -4.191 0.0865

ATOM

37 H1 DRG

-1.089 0.847 -2.129 0.1248

ATOM

38 H2 DRG

-2.229 -0.043 -3.167 0.1197

ATOM

39 H3 DRG

-2.799 0.707 -1.656 0.1257

ATOM

40 H4 DRG

-1.183 -1.694 0.531 0.1395

ATOM

41 H5 DRG

-2.083 -0.160 0.452 0.1405

ATOM

42 H6 DRG

1.207 -1.754 0.121 0.1331

ATOM

43 H7 DRG

3.331 -0.511 0.179 0.1386

ATOM

44 H8 DRG

3.322 1.949 0.112 0.1409

ATOM

45 H9 DRG

-0.948 1.920 -0.074 0.1390

ATOM

46 H10 DRG

3.201 3.531 -0.433 0.0800

ATOM

47 H11 DRG

2.077 4.825 2.093 0.0847

ATOM

48 H12 DRG

2.870 3.233 2.016 0.0824

ATOM

49 H13 DRG

4.956 4.262 1.244 0.0747

ATOM

50 H14 DRG

4.426 5.078 2.737 0.0979

ATOM

51 H15 DRG

4.431 5.661 -1.046 0.0718

ATOM

52 H16 DRG

3.622 7.225 -0.780 0.1061

ATOM

53 H17 DRG

2.049 5.422 -1.569 0.0877

ATOM

54 H18 DRG

1.602 6.092 0.019 0.0825

ATOM

55 H19 DRG

4.160 6.904 3.649 0.1018

ATOM

56 H20 DRG

5.841 6.663 3.117 0.1032

ATOM

57 H21 DRG

7.353 8.543 2.887 0.1238

ATOM

58 H22 DRG

7.914 10.829 3.608 0.1590

ATOM

59 H23 DRG

3.874 11.407 4.886 0.1254

ATOM

60 H24 DRG

3.321 9.123 4.154 0.1229

ATOM

61 H25 DRG

4.461 13.692 4.818 0.0925

ATOM

62 H26 DRG

5.049 13.048 6.384 0.0929

ATOM

63 H27 DRG

5.724 15.597 5.127 0.0902

ATOM

64 H28 DRG

6.310 14.954 6.693 0.0905

ATOM

65 H29 DRG

8.245 15.008 4.963 0.4356

ATOM

66 H30 DRG

-2.580 -2.844 -0.843 0.1463

ATOM

67 H31 DRG

-3.695 -1.488 -1.134 0.1426

ATOM

68 H32 DRG

-1.727 -4.152 -3.016 0.1432

ATOM

69 H33 DRG

-2.304 -4.571 -5.390 0.1494

ATOM

70 H34 DRG

-3.946 -2.915 -6.507 0.1994

ATOM

71 N4 DRG

-1.638 -1.054 -1.421 -0.3950

ATOM

72 H35 DRG

-0.829 -1.496 -1.873 0.4294

===================================================================
=================
0183670
ZINC16293283

IUPAC NAME: 3-isopropoxy-N-[[4-[4-(4-methylbenzoyl)piperazin-1yl]phenyl]carbamothioyl]benzamide

ATOM

1 C1 DRG

-15.334 0.480 5.839 -0.1218

ATOM

2 C2 DRG

-14.402 -0.154 4.839 -0.0582

ATOM

3 C3 DRG

-14.272 -1.530 4.794 -0.1274

ATOM

4 C4 DRG

-13.420 -2.117 3.881 -0.0563

ATOM

5 C5 DRG

-12.689 -1.318 3.000 -0.1422

ATOM

6 C6 DRG

-12.821 0.071 3.053 -0.0978

ATOM

7 C7 DRG

-13.680 0.644 3.968 -0.1285

ATOM

8 C8 DRG

-11.774 -1.939 2.019 0.5639

ATOM

9 O1 DRG

-11.991 -3.065 1.614 -0.5339

ATOM

10 N1 DRG

-10.700 -1.258 1.573 -0.6113

ATOM

11 C9 DRG

-9.852 -1.802 0.502 0.1158

ATOM

12 C10 DRG

-8.392 -1.758 0.967 0.0355

ATOM

13 N2 DRG

-8.058 -0.392 1.390 -0.4866

ATOM

14 C11 DRG

-8.867 0.022 2.545 0.0413

ATOM

15 C12 DRG

-10.346 0.050 2.145 0.0877

ATOM

16 C13 DRG

-6.692 -0.273 1.667 0.1209

ATOM

17 C14 DRG

-6.171 0.945 2.084 -0.1303

ATOM

18 C15 DRG

-4.823 1.062 2.358 -0.0446

ATOM

19 C16 DRG

-3.987 -0.038 2.216 0.0926

ATOM

20 C17 DRG

-4.507 -1.254 1.793 -0.0901

ATOM

21 C18 DRG

-5.856 -1.373 1.525 -0.1656

ATOM

22 N3 DRG

-2.619 0.082 2.493 -0.6171

ATOM

23 C19 DRG

-2.207 0.802 3.555 0.5096

ATOM

24 S1 DRG

-3.356 1.462 4.640 -0.4845

ATOM

25 N4 DRG

-0.891 1.002 3.764 -0.6390

ATOM

26 C20 DRG

-0.479 1.722 4.826 0.5360

ATOM

27 O2 DRG

-1.294 2.191 5.595 -0.3948

ATOM

28 C21 DRG

0.965 1.937 5.058 -0.0960

ATOM

29 C22 DRG

1.905 1.395 4.178 -0.1313

ATOM

30 C23 DRG

3.251 1.601 4.395 -0.0807

ATOM

31 C24 DRG

3.675 2.335 5.488 -0.1834

ATOM

32 C25 DRG

2.749 2.874 6.371 0.1337

ATOM

33 C26 DRG

1.395 2.677 6.160 -0.0883

ATOM

34 O3 DRG

3.172 3.594 7.443 -0.3048

ATOM

35 C27 DRG

4.584 3.723 7.621 0.0749

ATOM

36 C28 DRG

4.881 4.975 8.450 -0.1505

ATOM

37 C29 DRG

5.121 2.490 8.350 -0.1820

ATOM

38 H1 DRG

-14.792 0.683 6.763 0.0763

ATOM

39 H2 DRG

-15.722 1.414 5.433 0.0706

ATOM

40 H3 DRG

-16.161 -0.199 6.045 0.0703

ATOM

41 H4 DRG

-14.838 -2.147 5.476 0.1304

ATOM

42 H5 DRG

-13.320 -3.191 3.847 0.1333

ATOM

43 H6 DRG

-12.255 0.695 2.378 0.1426

ATOM

44 H7 DRG

-13.786 1.718 4.008 0.1307

ATOM

45 H8 DRG

-9.968 -1.200 -0.399 0.0799

ATOM

46 H9 DRG

-10.139 -2.833 0.296 0.1021

ATOM

47 H10 DRG

-7.740 -2.055 0.146 0.0981

ATOM

48 H11 DRG

-8.257 -2.442 1.805 0.0536

ATOM

49 H12 DRG

-8.724 -0.687 3.361 0.0528

ATOM

50 H13 DRG

-8.558 1.016 2.868 0.0998

ATOM

51 H14 DRG

-10.509 0.831 1.402 0.0842

ATOM

52 H15 DRG

-10.962 0.245 3.022 0.1154

ATOM

53 H16 DRG

-6.821 1.801 2.194 0.1322

ATOM

54 H17 DRG

-4.418 2.010 2.682 0.1450

ATOM

55 H18 DRG

-3.856 -2.109 1.679 0.1255

ATOM

56 H19 DRG

-6.261 -2.320 1.200 0.1325

ATOM

57 H20 DRG

-1.969 -0.354 1.921 0.4067

ATOM

58 H21 DRG

-0.240 0.628 3.149 0.4097

ATOM

59 H22 DRG

1.577 0.817 3.326 0.1238

ATOM

60 H23 DRG

3.977 1.183 3.713 0.1349

ATOM

61 H24 DRG

4.731 2.489 5.655 0.1377

ATOM

62 H25 DRG

0.673 3.095 6.846 0.1491

ATOM

63 H26 DRG

5.067 3.809 6.648 0.0754

ATOM

64 H27 DRG

4.398 4.889 9.423 0.0695

ATOM

65 H28 DRG

5.958 5.073 8.586 0.0794

ATOM

66 H29 DRG

4.498 5.853 7.931 0.0668

ATOM

67 H30 DRG

4.910 1.598 7.760 0.0619

ATOM

68 H31 DRG

6.198 2.588 8.486 0.0749

ATOM

69 H32 DRG

4.638 2.404 9.323 0.0702

===================================================================
=================
0034282
ZINC19790746
IUPAC NAME: 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxy-propyl]piperazin-1yl]ethylBLAHdione
ATOM

1 C1 DRG

-3.762 6.432 12.967 -0.1433

ATOM

2 C2 DRG

-5.119 6.510 12.838 -0.0326

ATOM

3 C3 DRG

-5.730 6.185 11.615 -0.0809

ATOM

4 C4 DRG

-7.123 6.251 11.433 -0.0329

ATOM

5 C5 DRG

-7.670 5.925 10.225 -0.1429

ATOM

6 C6 DRG

-6.882 5.526 9.152 0.0100

ATOM

7 C7 DRG

-5.504 5.447 9.291 -0.1787

ATOM

8 C8 DRG

-4.919 5.781 10.534 0.0147

ATOM

9 C9 DRG

-3.516 5.706 10.685 -0.1789

ATOM

10 C10 DRG

-2.952 6.035 11.909 0.0097

ATOM

11 C11 DRG

-2.704 5.280 9.535 0.5776

ATOM

12 O1 DRG

-1.495 5.209 9.642 -0.4923

ATOM

13 N1 DRG

-3.293 4.969 8.365 -0.5593

ATOM

14 C12 DRG

-4.626 5.035 8.186 0.5772

ATOM

15 O2 DRG

-5.106 4.747 7.107 -0.4902

ATOM

16 C13 DRG

-2.450 4.549 7.242 0.0681

ATOM

17 C14 DRG

-2.276 3.030 7.275 -0.0195

ATOM

18 N2 DRG

-1.431 2.609 6.150 -0.3950

ATOM

19 C15 DRG

-1.434 1.146 6.008 0.0031

ATOM

20 C16 DRG

-0.483 0.744 4.878 0.0229

ATOM

21 N3 DRG

-0.908 1.392 3.629 -0.5263

ATOM

22 C17 DRG

-0.906 2.855 3.771 0.0286

ATOM

23 C18 DRG

-1.857 3.257 4.901 -0.0092

ATOM

24 C19 DRG

-0.064 0.971 2.503 0.0625

ATOM

25 C20 DRG

-0.454 -0.444 2.074 0.1284

ATOM

26 H1 DRG

-0.389 -1.149 2.917 0.0586

ATOM

27 C21 DRG

0.434 -0.888 0.910 0.0249

ATOM

28 O3 DRG

0.149 -2.250 0.586 -0.3813

ATOM

29 C22 DRG

0.929 -2.766 -0.495 0.1102

ATOM

30 C23 DRG

0.548 -4.201 -0.750 -0.0885

ATOM

31 C24 DRG

1.216 -5.219 -0.094 -0.0865

ATOM

32 C25 DRG

0.866 -6.537 -0.320 -0.1028

ATOM

33 C26 DRG

-0.147 -6.842 -1.214 0.0432

ATOM

34 C27 DRG

-0.816 -5.817 -1.879 0.0312

ATOM

35 C28 DRG

-0.465 -4.498 -1.643 -0.0797

ATOM

36 O4 DRG

-1.760 -6.370 -2.695 -0.3090

ATOM

37 C29 DRG

-1.388 -7.754 -2.831 0.2082

ATOM

38 O5 DRG

-0.672 -8.037 -1.614 -0.3026

ATOM

39 O6 DRG

-1.822 -0.457 1.661 -0.5850

ATOM

40 H2 DRG

-3.306 6.684 13.913 0.1453

ATOM

41 H3 DRG

-5.723 6.823 13.677 0.1471

ATOM

42 H4 DRG

-7.760 6.558 12.249 0.1471

ATOM

43 H5 DRG

-8.741 5.981 10.100 0.1454

ATOM

44 H6 DRG

-7.343 5.275 8.209 0.1482

ATOM

45 H7 DRG

-1.881 5.983 12.040 0.1480

ATOM

46 H8 DRG

-2.928 4.843 6.295 0.1228

ATOM

47 H9 DRG

-1.466 5.033 7.321 0.1208

ATOM

48 H10 DRG

-1.798 2.736 8.222 0.1374

ATOM

49 H11 DRG

-3.260 2.546 7.196 0.1341

ATOM

50 H12 DRG

-1.101 0.686 6.950 0.1368

ATOM

51 H13 DRG

-2.451 0.802 5.771 0.1376

ATOM

52 H14 DRG

0.540 1.064 5.128 0.0618

ATOM

53 H15 DRG

-0.505 -0.348 4.751 0.1240

ATOM

54 H16 DRG

0.112 3.199 4.008 0.0612

ATOM

55 H17 DRG

-1.239 3.315 2.829 0.1257

ATOM

56 H18 DRG

-2.879 2.937 4.652 0.1415

ATOM

57 H19 DRG

-1.835 4.349 5.029 0.1375

ATOM

58 H20 DRG

-0.206 1.663 1.660 0.0967

ATOM

59 H21 DRG

0.992 0.983 2.812 0.0651

ATOM

60 H22 DRG

0.234 -0.253 0.034 0.0634

ATOM

61 H23 DRG

1.491 -0.793 1.199 0.0571

ATOM

62 H24 DRG

0.740 -2.170 -1.400 0.0652

ATOM

63 H25 DRG

1.997 -2.710 -0.236 0.0662

ATOM

64 H26 DRG

2.009 -4.983 0.600 0.1388

ATOM

65 H27 DRG

1.386 -7.330 0.197 0.1400

ATOM

66 H28 DRG

-0.982 -3.701 -2.157 0.1368

ATOM

67 H29 DRG

-2.294 -8.369 -2.934 0.1376

ATOM

68 H30 DRG

-0.757 -7.878 -3.724 0.0896

ATOM

69 H31 DRG

-2.284 -1.393 1.316 0.4187

ATOM

70 H32 DRG

-0.401 2.928 6.364 0.4410

===================================================================
=================
0985902
ZINC19813096
IUPAC NAME: (2S,4R)-4-[(4-benzyloxyphenyl)methylamino]-N-(2-methoxyethyl)-1-(1propyl-4-piperidyl)pyrrolidine-2-carboxamide
ATOM

1 C1 DRG

12.006 12.491 -11.219 -0.1570

ATOM

2 C2 DRG

11.825 11.864 -9.835 -0.1295

ATOM

3 C3 DRG

11.310 12.924 -8.859 0.0531

ATOM

4 N1 DRG

11.137 12.322 -7.530 -0.5387

ATOM

5 C4 DRG

10.424 13.236 -6.628 0.0564

ATOM

6 C5 DRG

10.390 12.640 -5.219 -0.1289

ATOM

7 C6 DRG

9.685 11.281 -5.261 0.0322

ATOM

8 C7 DRG

10.418 10.365 -6.245 -0.1341

ATOM

9 C8 DRG

10.451 11.027 -7.624 0.0479

ATOM

10 N2 DRG

9.701 10.678 -3.922 -0.3991

ATOM

11 C9 DRG

9.098 9.318 -3.942 0.0161

ATOM

12 C10 DRG

8.719 9.079 -2.459 0.0574

ATOM

13 H1 DRG

9.519 8.639 -1.845 0.0895

ATOM

14 C11 DRG

8.244 10.474 -1.990 -0.1341

ATOM

15 C12 DRG

8.887 11.469 -2.974 0.0195

ATOM

16 H2 DRG

8.139 12.052 -3.533 0.1602

ATOM

17 C13 DRG

9.766 12.437 -2.225 0.5048

ATOM

18 O1 DRG

10.955 12.485 -2.463 -0.5273

ATOM

19 N3 DRG

9.233 13.249 -1.291 -0.7084

ATOM

20 C14 DRG

10.088 14.189 -0.563 0.1214

ATOM

21 C15 DRG

9.240 14.985 0.431 0.0418

ATOM

22 O2 DRG

8.717 14.102 1.425 -0.3934

ATOM

23 C16 DRG

7.905 14.749 2.408 0.0262

ATOM

24 N4 DRG

7.632 8.097 -2.352 -0.6645

ATOM

25 C17 DRG

8.163 6.730 -2.268 0.0941

ATOM

26 C18 DRG

7.022 5.753 -2.160 -0.1358

ATOM

27 C19 DRG

6.460 5.218 -3.305 -0.0546

ATOM

28 C20 DRG

5.414 4.321 -3.208 -0.1528

ATOM

29 C21 DRG

4.925 3.959 -1.961 0.1431

ATOM

30 C22 DRG

5.486 4.502 -0.814 -0.2094

ATOM

31 C23 DRG

6.537 5.393 -0.916 -0.0685

ATOM

32 O3 DRG

3.896 3.077 -1.863 -0.3062

ATOM

33 C24 DRG

3.444 2.750 -0.547 0.1013

ATOM

34 C25 DRG

2.306 1.766 -0.637 -0.1033

ATOM

35 C26 DRG

2.565 0.408 -0.636 -0.0950

ATOM

36 C27 DRG

1.520 -0.494 -0.718 -0.1217

ATOM

37 C28 DRG

0.218 -0.038 -0.806 -0.1056

ATOM

38 C29 DRG

-0.040 1.320 -0.802 -0.1222

ATOM

39 C30 DRG

1.004 2.222 -0.719 -0.0954

ATOM

40 H3 DRG

12.377 11.729 -11.921 0.0619

ATOM

41 H4 DRG

12.731 13.316 -11.157 0.0592

ATOM

42 H5 DRG

11.040 12.878 -11.575 0.0553

ATOM

43 H6 DRG

11.101 11.039 -9.898 0.0643

ATOM

44 H7 DRG

12.792 11.477 -9.479 0.0739

ATOM

45 H8 DRG

12.035 13.749 -8.797 0.0844

ATOM

46 H9 DRG

10.344 13.311 -9.215 0.0399

ATOM

47 H10 DRG

10.943 14.205 -6.603 0.0952

ATOM

48 H11 DRG

9.395 13.380 -6.989 0.0427

ATOM

49 H12 DRG

11.419 12.509 -4.851 0.1067

ATOM

50 H13 DRG

9.844 13.318 -4.547 0.0800

ATOM

51 H14 DRG

8.630 11.399 -5.551 0.1258

ATOM

52 H15 DRG

11.446 10.197 -5.892 0.0970

ATOM

53 H16 DRG

9.891 9.402 -6.311 0.0919

ATOM

54 H17 DRG

9.422 11.182 -7.981 0.0444

ATOM

55 H18 DRG

10.991 10.377 -8.329 0.1049

ATOM

56 H19 DRG

8.222 9.315 -4.607 0.1424

ATOM

57 H20 DRG

9.840 8.594 -4.310 0.1341

ATOM

58 H21 DRG

7.146 10.519 -2.028 0.1267

ATOM

59 H22 DRG

8.584 10.649 -0.959 0.1115

ATOM

60 H23 DRG

8.155 13.205 -1.076 0.4365

ATOM

61 H24 DRG

10.865 13.632 -0.019 0.0872

ATOM

62 H25 DRG

10.563 14.880 -1.276 0.0932

ATOM

63 H26 DRG

9.864 15.752 0.913 0.0765

ATOM

64 H27 DRG

8.409 15.470 -0.103 0.0619

ATOM

65 H28 DRG

7.544 14.004 3.132 0.0930

ATOM

66 H29 DRG

7.047 15.229 1.916 0.0464

ATOM

67 H30 DRG

8.501 15.511 2.931 0.0485

ATOM

68 H31 DRG

8.751 6.509 -3.172 0.0823

ATOM

69 H32 DRG

8.808 6.641 -1.381 0.0490

ATOM

70 H33 DRG

6.841 5.500 -4.275 0.1272

ATOM

71 H34 DRG

4.976 3.903 -4.102 0.1329

ATOM

72 H35 DRG

5.105 4.225 0.157 0.1302

ATOM

73 H36 DRG

6.977 5.812 -0.023 0.1219

ATOM

74 H37 DRG

4.272 2.302 0.023 0.0739

ATOM

75 H38 DRG

3.101 3.663 -0.040 0.0736

ATOM

76 H39 DRG

3.582 0.052 -0.571 0.1240

ATOM

77 H40 DRG

1.722 -1.555 -0.717 0.1275

ATOM

78 H41 DRG

-0.597 -0.743 -0.874 0.1270

ATOM

79 H42 DRG

-1.058 1.676 -0.866 0.1272

ATOM

80 H43 DRG

0.802 3.283 -0.719 0.1234

ATOM

81 H44 DRG

7.041 8.302 -1.447 0.3626

ATOM

82 H45 DRG

10.758 10.652 -3.619 0.4524

===================================================================
=================
0096663

ZINC20909250
IUPAC NAME: 4-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-piperidyl]-N-(2morpholinoethyl)benzamide
ATOM

1 C1 DRG

-14.887 -5.845 -0.844 -0.1383

ATOM

2 C2 DRG

-15.837 -5.769 0.158 -0.0755

ATOM

3 C3 DRG

-15.574 -5.055 1.312 -0.1424

ATOM

4 C4 DRG

-14.357 -4.412 1.467 0.1637

ATOM

5 C5 DRG

-13.399 -4.488 0.458 -0.0177

ATOM

6 C6 DRG

-13.672 -5.202 -0.699 -0.1189

ATOM

7 N1 DRG

-12.168 -3.841 0.610 -0.4865

ATOM

8 C7 DRG

-11.381 -4.451 1.691 0.0108

ATOM

9 C8 DRG

-10.080 -3.667 1.877 -0.0029

ATOM

10 N2 DRG

-9.326 -3.668 0.615 -0.3994

ATOM

11 C9 DRG

-10.113 -3.058 -0.466 -0.0096

ATOM

12 C10 DRG

-11.414 -3.842 -0.652 0.0279

ATOM

13 C11 DRG

-8.033 -2.989 0.774 0.0315

ATOM

14 C12 DRG

-7.225 -3.118 -0.520 -0.1399

ATOM

15 C13 DRG

-5.906 -2.357 -0.370 0.0489

ATOM

16 N3 DRG

-6.185 -0.943 -0.084 -0.4881

ATOM

17 C14 DRG

-6.919 -0.791 1.178 0.0555

ATOM

18 C15 DRG

-8.268 -1.506 1.074 -0.1397

ATOM

19 C16 DRG

-5.011 -0.197 -0.071 0.1251

ATOM

20 C17 DRG

-5.061 1.171 0.182 -0.1423

ATOM

21 C18 DRG

-3.902 1.912 0.196 -0.0318

ATOM

22 C19 DRG

-2.674 1.290 -0.045 -0.1467

ATOM

23 C20 DRG

-2.627 -0.083 -0.305 -0.0570

ATOM

24 C21 DRG

-3.789 -0.819 -0.311 -0.1764

ATOM

25 C22 DRG

-1.429 2.082 -0.031 0.5580

ATOM

26 O1 DRG

-1.471 3.277 0.190 -0.5339

ATOM

27 N4 DRG

-0.245 1.481 -0.264 -0.7359

ATOM

28 C23 DRG

0.990 2.269 -0.256 0.1227

ATOM

29 C24 DRG

2.180 1.354 -0.552 0.0446

ATOM

30 N5 DRG

3.419 2.143 -0.545 -0.5331

ATOM

31 C25 DRG

3.439 3.103 -1.658 0.0108

ATOM

32 C26 DRG

4.716 3.944 -1.577 0.0603

ATOM

33 O2 DRG

5.853 3.076 -1.590 -0.3833

ATOM

34 C27 DRG

5.866 2.129 -0.519 0.0602

ATOM

35 C28 DRG

4.601 1.270 -0.589 0.0181

ATOM

36 O3 DRG

-14.098 -3.708 2.602 -0.4982

ATOM

37 H1 DRG

-15.097 -6.404 -1.744 0.1309

ATOM

38 H2 DRG

-16.787 -6.270 0.039 0.1368

ATOM

39 H3 DRG

-16.318 -4.998 2.093 0.1384

ATOM

40 H4 DRG

-12.934 -5.260 -1.485 0.1273

ATOM

41 H5 DRG

-11.962 -4.427 2.625 0.1265

ATOM

42 H6 DRG

-11.148 -5.494 1.431 0.0734

ATOM

43 H7 DRG

-10.314 -2.632 2.164 0.1390

ATOM

44 H8 DRG

-9.477 -4.140 2.666 0.1409

ATOM

45 H9 DRG

-10.346 -2.015 -0.205 0.1402

ATOM

46 H10 DRG

-9.532 -3.082 -1.400 0.1422

ATOM

47 H11 DRG

-11.181 -4.878 -0.939 0.0715

ATOM

48 H12 DRG

-12.018 -3.370 -1.440 0.1299

ATOM

49 H13 DRG

-7.512 -3.478 1.610 0.1360

ATOM

50 H14 DRG

-7.017 -4.180 -0.718 0.0985

ATOM

51 H15 DRG

-7.801 -2.695 -1.356 0.0999

ATOM

52 H16 DRG

-5.325 -2.790 0.458 0.0612

ATOM

53 H17 DRG

-5.329 -2.435 -1.303 0.1071

ATOM

54 H18 DRG

-6.333 -1.232 1.998 0.0589

ATOM

55 H19 DRG

-7.085 0.277 1.380 0.1063

ATOM

56 H20 DRG

-8.861 -1.057 0.264 0.1003

ATOM

57 H21 DRG

-8.812 -1.406 2.025 0.0973

ATOM

58 H22 DRG

-6.011 1.651 0.368 0.1336

ATOM

59 H23 DRG

-3.941 2.973 0.394 0.1426

ATOM

60 H24 DRG

-1.680 -0.565 -0.495 0.1292

ATOM

61 H25 DRG

-3.754 -1.881 -0.507 0.1330

ATOM

62 H26 DRG

-0.207 0.399 -0.459 0.4163

ATOM

63 H27 DRG

0.930 3.053 -1.026 0.0704

ATOM

64 H28 DRG

1.122 2.734 0.732 0.0800

ATOM

65 H29 DRG

2.240 0.570 0.217 0.0840

ATOM

66 H30 DRG

2.048 0.888 -1.540 0.0428

ATOM

67 H31 DRG

3.416 2.557 -2.613 0.0459

ATOM

68 H32 DRG

2.560 3.761 -1.591 0.0911

ATOM

69 H33 DRG

4.762 4.624 -2.441 0.1023

ATOM

70 H34 DRG

4.710 4.531 -0.647 0.0631

ATOM

71 H35 DRG

6.754 1.485 -0.609 0.1024

ATOM

72 H36 DRG

5.897 2.663 0.443 0.0628

ATOM

73 H37 DRG

4.577 0.578 0.266 0.0891

ATOM

74 H38 DRG

4.597 0.695 -1.526 0.0456

ATOM

75 H39 DRG

-13.131 -3.198 2.724 0.4230

ATOM

76 H40 DRG

-9.125 -4.714 0.340 0.4395

===================================================================
=================
0916860
ZINC23633976
IUPAC NAME: (3S,6S)-6-isopropyl-3-methyl-2-[[4-[[4-(3-phenyl-4,5-dihydropyrazol-1yl)phenyl]methyleneamino]phenyl]methylene]cyclohexan-1-one
ATOM

1 C1 DRG

-10.445 9.050 9.814 -0.1482

ATOM

2 C2 DRG

-10.816 9.510 8.403 -0.0461

ATOM

3 H1 DRG

-11.795 9.100 8.113 0.0822

ATOM

4 C3 DRG

-10.869 11.038 8.365 -0.1185

ATOM

5 C4 DRG

-9.446 11.585 8.519 -0.1212

ATOM

6 C5 DRG

-8.657 11.276 7.246 -0.1237

ATOM

7 H2 DRG

-9.064 11.862 6.409 0.0994

ATOM

8 C6 DRG

-8.781 9.818 6.906 0.3878

ATOM

9 O1 DRG

-7.974 9.327 6.143 -0.4460

ATOM

10 C7 DRG

-9.791 9.005 7.428 -0.2034

ATOM

11 C8 DRG

-9.844 7.706 7.043 -0.0103

ATOM

12 C9 DRG

-9.123 7.266 5.843 -0.0694

ATOM

13 C10 DRG

-8.335 6.108 5.883 -0.0869

ATOM

14 C11 DRG

-7.665 5.700 4.767 -0.1111

ATOM

15 C12 DRG

-7.764 6.439 3.582 0.0993

ATOM

16 C13 DRG

-8.547 7.599 3.542 -0.1548

ATOM

17 C14 DRG

-9.222 8.005 4.656 -0.0433

ATOM

18 N1 DRG

-7.094 6.031 2.466 -0.4914

ATOM

19 C15 DRG

-7.697 6.022 1.308 0.2112

ATOM

20 C16 DRG

-6.975 5.583 0.107 -0.1319

ATOM

21 C17 DRG

-7.621 5.573 -1.136 -0.0409

ATOM

22 C18 DRG

-6.946 5.164 -2.251 -0.1716

ATOM

23 C19 DRG

-5.617 4.756 -2.153 0.2534

ATOM

24 C20 DRG

-4.973 4.759 -0.917 -0.1927

ATOM

25 C21 DRG

-5.639 5.172 0.201 -0.0201

ATOM

26 N2 DRG

-4.934 4.339 -3.289 -0.4698

ATOM

27 C22 DRG

-3.531 3.886 -3.328 0.0766

ATOM

28 C23 DRG

-3.305 3.551 -4.815 -0.1273

ATOM

29 C24 DRG

-4.632 3.862 -5.468 0.1155

ATOM

30 N3 DRG

-5.463 4.283 -4.577 -0.2260

ATOM

31 C25 DRG

-4.931 3.707 -6.904 -0.0284

ATOM

32 C26 DRG

-3.946 3.246 -7.780 -0.0928

ATOM

33 C27 DRG

-4.235 3.098 -9.121 -0.1207

ATOM

34 C28 DRG

-5.493 3.417 -9.600 -0.1053

ATOM

35 C29 DRG

-6.472 3.880 -8.739 -0.1211

ATOM

36 C30 DRG

-6.200 4.027 -7.395 -0.0846

ATOM

37 C31 DRG

-7.182 11.619 7.467 -0.0828

ATOM

38 C32 DRG

-7.036 13.126 7.684 -0.1491

ATOM

39 C33 DRG

-6.665 10.874 8.699 -0.1528

ATOM

40 H3 DRG

-11.195 9.419 10.529 0.0611

ATOM

41 H4 DRG

-9.456 9.450 10.082 0.0597

ATOM

42 H5 DRG

-10.417 7.951 9.846 0.0557

ATOM

43 H6 DRG

-11.292 11.366 7.404 0.0659

ATOM

44 H7 DRG

-11.500 11.404 9.187 0.0740

ATOM

45 H8 DRG

-9.487 12.673 8.678 0.0731

ATOM

46 H9 DRG

-8.961 11.107 9.383 0.0786

ATOM

47 H10 DRG

-10.427 6.981 7.631 0.1371

ATOM

48 H11 DRG

-8.257 5.538 6.798 0.1252

ATOM

49 H12 DRG

-7.057 4.808 4.798 0.1270

ATOM

50 H13 DRG

-8.620 8.170 2.628 0.1199

ATOM

51 H14 DRG

-9.830 8.898 4.624 0.1133

ATOM

52 H15 DRG

-8.746 6.344 1.232 0.1085

ATOM

53 H16 DRG

-8.650 5.889 -1.214 0.1315

ATOM

54 H17 DRG

-7.443 5.156 -3.210 0.1343

ATOM

55 H18 DRG

-3.944 4.438 -0.844 0.1255

ATOM

56 H19 DRG

-5.138 5.179 1.158 0.1387

ATOM

57 H20 DRG

-2.875 4.695 -2.975 0.0845

ATOM

58 H21 DRG

-3.412 3.007 -2.677 0.0846

ATOM

59 H22 DRG

-2.492 4.177 -5.212 0.1039

ATOM

60 H23 DRG

-3.032 2.490 -4.915 0.1039

ATOM

61 H24 DRG

-2.962 3.000 -7.408 0.1279

ATOM

62 H25 DRG

-3.476 2.737 -9.799 0.1286

ATOM

63 H26 DRG

-5.712 3.303 -10.652 0.1260

ATOM

64 H27 DRG

-7.452 4.127 -9.120 0.1279

ATOM

65 H28 DRG

-6.965 4.389 -6.724 0.1310

ATOM

66 H29 DRG

-6.599 11.317 6.584 0.0803

ATOM

67 H30 DRG

-5.975 13.373 7.843 0.0569

ATOM

68 H31 DRG

-7.618 13.428 8.566 0.0583

ATOM

69 H32 DRG

-7.408 13.662 6.798 0.0549

ATOM

70 H33 DRG

-5.604 11.120 8.858 0.0571

ATOM

71 H34 DRG

-6.770 9.790 8.543 0.0518

ATOM

72 H35 DRG

-7.247 11.176 9.582 0.0602

===================================================================
=================

0781416
ZINC00675736
IUPAC NAME: 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4dimethylaminophenyl)methyleneamino]acetamide
ATOM

1 C1 DRG

6.460 7.411 0.355 0.0890

ATOM

2 N1 DRG

6.411 5.970 0.092 -0.6334

ATOM

3 C2 DRG

7.644 5.238 -0.208 0.0844

ATOM

4 C3 DRG

5.190 5.296 0.129 0.2355

ATOM

5 C4 DRG

4.009 6.009 0.304 -0.2063

ATOM

6 C5 DRG

2.802 5.346 0.340 -0.0342

ATOM

7 C6 DRG

2.765 3.956 0.201 -0.1262

ATOM

8 C7 DRG

3.955 3.243 0.032 -0.0228

ATOM

9 C8 DRG

5.158 3.912 -0.009 -0.2084

ATOM

10 C9 DRG

1.476 3.243 0.240 0.1328

ATOM

11 N2 DRG

1.444 1.952 0.111 -0.2445

ATOM

12 N3 DRG

0.218 1.275 0.148 -0.5789

ATOM

13 C10 DRG

0.184 -0.066 0.014 0.5530

ATOM

14 O1 DRG

1.216 -0.686 -0.139 -0.4886

ATOM

15 C11 DRG

-1.134 -0.794 0.053 -0.1501

ATOM

16 S1 DRG

ATOM

17 C12 DRG

-2.507 -3.158 -0.069 0.1495

ATOM

18 N4 DRG

-3.586 -2.427 0.098 -0.2867

ATOM

19 N5 DRG

-4.631 -3.176 0.112 -0.2660

ATOM

20 C13 DRG

-4.285 -4.433 -0.046 0.2449

ATOM

21 N6 DRG

-2.913 -4.461 -0.173 -0.4131

ATOM

22 C14 DRG

-2.103 -5.589 -0.365 0.0975

ATOM

23 C15 DRG

-2.167 -6.296 -1.558 -0.0939

-0.849 -2.570 -0.153 0.1045

ATOM

24 C16 DRG

-1.363 -7.404 -1.746 -0.1049

ATOM

25 C17 DRG

-0.504 -7.815 -0.743 -0.0975

ATOM

26 C18 DRG

-0.442 -7.115 0.448 -0.1035

ATOM

27 C19 DRG

-1.239 -6.004 0.640 -0.0991

ATOM

28 C20 DRG

-5.195 -5.596 -0.086 -0.0228

ATOM

29 C21 DRG

-4.694 -6.884 0.111 -0.0937

ATOM

30 C22 DRG

-5.545 -7.969 0.073 -0.1709

ATOM

31 C23 DRG

-6.900 -7.783 -0.160 0.1206

ATOM

32 C24 DRG

-7.407 -6.501 -0.359 0.1020

ATOM

33 C25 DRG

-6.560 -5.409 -0.316 -0.1274

ATOM

34 O2 DRG

-8.735 -6.323 -0.588 -0.3023

ATOM

35 C26 DRG

-9.186 -4.981 -0.783 0.0227

ATOM

36 O3 DRG

-7.735 -8.856 -0.196 -0.3014

ATOM

37 C27 DRG

-7.149 -10.142 0.015 0.0234

ATOM

38 H1 DRG

6.605 7.581 1.421 0.0515

ATOM

39 H2 DRG

7.287 7.853 -0.200 0.0684

ATOM

40 H3 DRG

5.523 7.870 0.038 0.0715

ATOM

41 H4 DRG

7.425 4.173 -0.283 0.0808

ATOM

42 H5 DRG

8.054 5.592 -1.154 0.0557

ATOM

43 H6 DRG

8.369 5.405 0.588 0.0587

ATOM

44 H7 DRG

4.038 7.083 0.411 0.1281

ATOM

45 H8 DRG

1.885 5.900 0.477 0.1279

ATOM

46 H9 DRG

3.931 2.168 -0.071 0.1345

ATOM

47 H10 DRG

6.077 3.362 -0.145 0.1285

ATOM

48 H11 DRG

0.558 3.796 0.376 0.1185

ATOM

49 H12 DRG

-0.607 1.771 0.266 0.3887

ATOM

50 H13 DRG

-1.621 -0.613 1.012 0.1322

ATOM

51 H14 DRG

-1.773 -0.433 -0.753 0.1320

ATOM

52 H15 DRG

-2.840 -5.978 -2.340 0.1312

ATOM

53 H16 DRG

-1.408 -7.951 -2.676 0.1376

ATOM

54 H17 DRG

0.120 -8.684 -0.891 0.1354

ATOM

55 H18 DRG

0.229 -7.439 1.229 0.1386

ATOM

56 H19 DRG

-1.190 -5.458 1.570 0.1338

ATOM

57 H20 DRG

-3.640 -7.031 0.294 0.1320

ATOM

58 H21 DRG

-5.156 -8.965 0.226 0.1430

ATOM

59 H22 DRG

-6.952 -4.414 -0.465 0.1500

ATOM

60 H23 DRG

-8.960 -4.390 0.105 0.0590

ATOM

61 H24 DRG

-8.679 -4.549 -1.646 0.0571

ATOM

62 H25 DRG

-10.262 -4.980 -0.955 0.1039

ATOM

63 H26 DRG

-6.398 -10.329 -0.753 0.0573

ATOM

64 H27 DRG

-6.678 -10.170 0.998 0.0574

ATOM

65 H28 DRG

-7.923 -10.907 -0.039 0.1038

===================================================================
=================
0177370
ZINC00723861
IUPAC NAME: 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-[(5-methyl[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanone
ATOM

1 C1 DRG

-1.987 -14.952 1.382 -0.1156

ATOM

2 C2 DRG

-1.862 -13.450 1.390 -0.0408

ATOM

3 C3 DRG

-0.643 -12.865 1.382 -0.0866

ATOM

4 C4 DRG

-0.526 -11.455 1.389 0.2140

ATOM

5 N1 DRG

0.520 -10.649 1.383 -0.2654

ATOM

6 N2 DRG

0.128 -9.425 1.388 -0.2612

ATOM

7 C5 DRG

-1.186 -9.369 1.406 0.1337

ATOM

8 N3 DRG

-1.645 -10.653 1.403 -0.3921

ATOM

9 C6 DRG

-2.914 -11.206 1.412 0.1358

ATOM

10 C7 DRG

-3.060 -12.605 1.405 -0.0652

ATOM

11 C8 DRG

-4.338 -13.171 1.413 -0.0786

ATOM

12 C9 DRG

-5.446 -12.353 1.428 -0.1152

ATOM

13 C10 DRG

-5.299 -10.974 1.434 -0.0795

ATOM

14 C11 DRG

-4.044 -10.401 1.426 -0.1245

ATOM

15 S1 DRG

ATOM

16 C12 DRG

-0.866 -6.651 1.417 -0.1540

ATOM

17 C13 DRG

-1.490 -5.279 1.430 0.4492

ATOM

18 O1 DRG

-2.697 -5.162 1.441 -0.4607

ATOM

19 C14 DRG

-0.638 -4.088 1.429 -0.2665

ATOM

20 C15 DRG

0.830 -4.049 1.415 -0.1489

ATOM

21 C16 DRG

1.174 -2.750 1.419 0.0116

ATOM

22 N4 DRG

0.043 -1.987 1.434 -0.4304

ATOM

23 C17 DRG

-1.051 -2.769 1.445 0.1221

ATOM

24 C18 DRG

-2.480 -2.290 1.469 -0.0987

ATOM

25 C19 DRG

0.023 -0.522 1.442 0.0997

ATOM

26 C20 DRG

0.002 -0.004 0.002 -0.0883

ATOM

27 C21 DRG

-0.018 1.503 0.010 -0.1266

ATOM

28 C22 DRG

-1.226 2.177 0.020 -0.0717

ATOM

29 C23 DRG

-1.247 3.558 0.033 -0.2056

ATOM

30 C24 DRG

-0.056 4.269 0.025 0.1296

ATOM

31 C25 DRG

1.154 3.591 0.010 -0.1490

-2.169 -7.907 1.422 0.0631

ATOM

32 C26 DRG

1.170 2.209 0.003 -0.0723

ATOM

33 O2 DRG

-0.074 5.628 0.033 -0.3170

ATOM

34 C27 DRG

-1.356 6.259 0.049 0.0260

ATOM

35 C28 DRG

2.585 -2.220 1.410 -0.0879

ATOM

36 H1 DRG

-2.026 -15.308 0.352 0.0841

ATOM

37 H2 DRG

-1.126 -15.391 1.885 0.0805

ATOM

38 H3 DRG

-2.900 -15.243 1.902 0.0772

ATOM

39 H4 DRG

0.247 -13.477 1.370 0.1606

ATOM

40 H5 DRG

-4.456 -14.245 1.408 0.1449

ATOM

41 H6 DRG

-6.434 -12.788 1.434 0.1390

ATOM

42 H7 DRG

-6.176 -10.343 1.445 0.1413

ATOM

43 H8 DRG

-3.941 -9.325 1.432 0.1396

ATOM

44 H9 DRG

-0.306 -6.755 0.595 0.1149

ATOM

45 H10 DRG

-0.240 -6.773 2.301 0.1301

ATOM

46 H11 DRG

1.500 -4.896 1.405 0.1500

ATOM

47 H12 DRG

-2.840 -2.169 0.447 0.0812

ATOM

48 H13 DRG

-3.100 -3.021 1.988 0.0994

ATOM

49 H14 DRG

-2.534 -1.334 1.989 0.0667

ATOM

50 H15 DRG

0.913 -0.149 1.949 0.0965

ATOM

51 H16 DRG

-0.867 -0.173 1.966 0.0947

ATOM

52 H17 DRG

-0.888 -0.377 -0.505 0.0799

ATOM

53 H18 DRG

0.892 -0.352 -0.522 0.0814

ATOM

54 H19 DRG

-2.153 1.623 0.021 0.1255

ATOM

55 H20 DRG

-2.190 4.084 0.045 0.1300

ATOM

56 H21 DRG

2.083 4.142 0.004 0.1329

ATOM

57 H22 DRG

2.112 1.681 -0.009 0.1299

ATOM

58 H23 DRG

-1.918 5.964 -0.837 0.0567

ATOM

59 H24 DRG

-1.901 5.954 0.942 0.0566

ATOM

60 H25 DRG

-1.228 7.341 0.054 0.1023

ATOM

61 H26 DRG

2.934 -2.098 2.435 0.0731

ATOM

62 H27 DRG

3.233 -2.922 0.886 0.0836

ATOM

63 H28 DRG

2.608 -1.256 0.901 0.0646

===================================================================
=================
0971302
ZINC02108335
IUPAC NAME: 2-(3-butoxyphenyl)-N-(3-cyano-5-methyl-4-phenyl-2-thienyl)-quinoline-4carboxamide
ATOM

1 C1 DRG

5.088 -2.974 0.005 -0.1530

ATOM

2 C2 DRG

3.667 -2.406 0.025 -0.1217

ATOM

3 C3 DRG

3.729 -0.877 0.017 -0.1204

ATOM

4 C4 DRG

2.309 -0.309 0.036 0.0577

ATOM

5 O1 DRG

2.367 1.118 0.029 -0.3126

ATOM

6 C5 DRG

1.182 1.784 0.044 0.1289

ATOM

7 C6 DRG

-0.012 1.076 0.066 -0.1932

ATOM

8 C7 DRG

-1.219 1.748 0.076 -0.0787

ATOM

9 C8 DRG

-1.245 3.129 0.075 -0.1380

ATOM

10 C9 DRG

-0.051 3.848 0.053 -0.0200

ATOM

11 C10 DRG

1.166 3.169 0.037 -0.1067

ATOM

12 C11 DRG

-0.076 5.330 0.046 0.1988

ATOM

13 C12 DRG

-1.316 5.987 0.062 -0.1118

ATOM

14 C13 DRG

-1.352 7.374 0.056 -0.0779

ATOM

15 C14 DRG

-0.070 8.080 0.032 -0.0584

ATOM

16 C15 DRG

-0.004 9.477 0.025 -0.1050

ATOM

17 C16 DRG

1.212 10.094 0.003 -0.1025

ATOM

18 C17 DRG

2.389 9.350 -0.012 -0.0966

ATOM

19 C18 DRG

2.361 7.989 -0.005 -0.0884

ATOM

20 C19 DRG

1.125 7.317 0.018 0.1306

ATOM

21 N1 DRG

1.066 5.985 0.030 -0.4370

ATOM

22 C20 DRG

-2.634 8.110 0.071 0.5669

ATOM

23 O2 DRG

-2.639 9.322 0.170 -0.4777

ATOM

24 N2 DRG

-3.798 7.437 -0.024 -0.6130

ATOM

25 C21 DRG

-5.000 8.127 -0.009 0.1131

ATOM

26 C22 DRG

-6.293 7.623 -0.101 -0.1039

ATOM

27 C23 DRG

-7.376 8.583 -0.054 -0.0401

ATOM

28 C24 DRG

-7.057 9.899 0.064 -0.1660

ATOM

29 S1 DRG

ATOM

30 C25 DRG

-7.985 11.084 0.129 -0.0684

ATOM

31 C26 DRG

-8.789 8.145 -0.137 -0.0380

ATOM

32 C27 DRG

-9.644 8.329 0.948 -0.0998

ATOM

33 C28 DRG

-10.961 7.923 0.863 -0.1183

ATOM

34 C29 DRG

-11.429 7.325 -0.293 -0.1141

ATOM

35 C30 DRG

-10.583 7.134 -1.372 -0.1172

ATOM

36 C31 DRG

-9.267 7.541 -1.300 -0.1013

ATOM

37 C32 DRG

-6.541 6.219 -0.231 0.2641

ATOM

38 N3 DRG

-6.739 5.105 -0.335 -0.4111

ATOM

39 H1 DRG

5.044 -4.063 0.011 0.0578

ATOM

40 H2 DRG

5.602 -2.636 -0.894 0.0564

ATOM

41 H3 DRG

5.630 -2.628 0.885 0.0564

-5.276 9.883 0.124 0.2175

ATOM

42 H4 DRG

3.153 -2.744 0.925 0.0650

ATOM

43 H5 DRG

3.125 -2.753 -0.855 0.0649

ATOM

44 H6 DRG

4.243 -0.540 -0.883 0.0749

ATOM

45 H7 DRG

4.272 -0.531 0.897 0.0749

ATOM

46 H8 DRG

1.795 -0.647 0.936 0.0632

ATOM

47 H9 DRG

1.767 -0.656 -0.844 0.0632

ATOM

48 H10 DRG

0.003 -0.004 0.072 0.1314

ATOM

49 H11 DRG

-2.145 1.193 0.088 0.1321

ATOM

50 H12 DRG

-2.190 3.651 0.087 0.1257

ATOM

51 H13 DRG

2.094 3.721 0.019 0.1455

ATOM

52 H14 DRG

-2.233 5.418 0.078 0.1437

ATOM

53 H15 DRG

-0.911 10.064 0.036 0.1633

ATOM

54 H16 DRG

1.262 11.173 -0.003 0.1341

ATOM

55 H17 DRG

3.341 9.861 -0.029 0.1356

ATOM

56 H18 DRG

3.284 7.428 -0.016 0.1419

ATOM

57 H19 DRG

-3.795 6.471 -0.103 0.4219

ATOM

58 H20 DRG

-7.400 11.999 0.224 0.0762

ATOM

59 H21 DRG

-8.584 11.127 -0.781 0.0835

ATOM

60 H22 DRG

-8.644 10.983 0.992 0.0833

ATOM

61 H23 DRG

-9.279 8.792 1.853 0.1251

ATOM

62 H24 DRG

-11.625 8.068 1.701 0.1256

ATOM

63 H25 DRG

-12.459 7.005 -0.354 0.1234

ATOM

64 H26 DRG

-10.955 6.666 -2.272 0.1240

ATOM

65 H27 DRG

-8.608 7.393 -2.142 0.1202

===================================================================
=================
0483082

ZINC02504256
IUPAC NAME: [4-(2-furyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8tetraen-7-yl]-(4-phenylpiperazin-1-yl)-methanone
ATOM

1 C1 DRG

-2.362 -12.053 -4.286 -0.1452

ATOM

2 C2 DRG

-3.409 -11.747 -3.436 -0.0943

ATOM

3 C3 DRG

-3.245 -10.793 -2.451 -0.1392

ATOM

4 C4 DRG

-2.026 -10.140 -2.315 0.1097

ATOM

5 C5 DRG

-0.978 -10.446 -3.174 -0.1716

ATOM

6 C6 DRG

-1.148 -11.405 -4.153 -0.0934

ATOM

7 N1 DRG

-1.857 -9.174 -1.320 -0.4871

ATOM

8 C7 DRG

-0.499 -8.614 -1.355 0.0363

ATOM

9 C8 DRG

-0.297 -7.698 -0.144 0.1058

ATOM

10 N2 DRG

-1.379 -6.702 -0.125 -0.6110

ATOM

11 C9 DRG

-2.767 -7.181 -0.219 0.1191

ATOM

12 C10 DRG

-2.872 -8.118 -1.433 0.0439

ATOM

13 C11 DRG

-1.108 -5.387 -0.019 0.6066

ATOM

14 O1 DRG

-2.017 -4.583 0.074 -0.5209

ATOM

15 C12 DRG

0.282 -4.924 -0.014 -0.2666

ATOM

16 C13 DRG

1.335 -5.441 0.762 0.1286

ATOM

17 N3 DRG

2.424 -4.771 0.493 -0.2812

ATOM

18 N4 DRG

2.146 -3.790 -0.465 -0.3000

ATOM

19 C14 DRG

0.820 -3.875 -0.787 0.3260

ATOM

20 N5 DRG

0.279 -3.052 -1.683 -0.4218

ATOM

21 C15 DRG

1.015 -2.127 -2.286 0.3006

ATOM

22 C16 DRG

2.391 -2.014 -1.981 -0.1388

ATOM

23 C17 DRG

2.935 -2.849 -1.066 0.1039

ATOM

24 C18 DRG

4.398 -2.747 -0.718 0.5239

ATOM

25 F1 DRG

5.138 -3.572 -1.572 -0.1564

ATOM

26 F2 DRG

4.821 -1.422 -0.866 -0.1551

ATOM

27 F3 DRG

4.591 -3.154 0.606 -0.1475

ATOM

28 C19 DRG

0.401 -1.224 -3.274 -0.0212

ATOM

29 C20 DRG

-0.905 -1.230 -3.661 -0.1031

ATOM

30 C21 DRG

-1.050 -0.207 -4.616 -0.2235

ATOM

31 C22 DRG

0.161 0.369 -4.765 0.0107

ATOM

32 O2 DRG

1.034 -0.247 -3.954 -0.1639

ATOM

33 H1 DRG

-2.493 -12.799 -5.055 0.1214

ATOM

34 H2 DRG

-4.356 -12.255 -3.542 0.1246

ATOM

35 H3 DRG

-4.063 -10.554 -1.788 0.1255

ATOM

36 H4 DRG

-0.031 -9.937 -3.073 0.1249

ATOM

37 H5 DRG

-0.332 -11.646 -4.818 0.1220

ATOM

38 H6 DRG

-0.366 -8.040 -2.272 0.0511

ATOM

39 H7 DRG

0.229 -9.425 -1.324 0.0974

ATOM

40 H8 DRG

0.665 -7.191 -0.225 0.0933

ATOM

41 H9 DRG

-0.324 -8.286 0.773 0.0855

ATOM

42 H10 DRG

-3.030 -7.724 0.689 0.0813

ATOM

43 H11 DRG

-3.439 -6.333 -0.350 0.1028

ATOM

44 H12 DRG

-2.706 -7.551 -2.349 0.0502

ATOM

45 H13 DRG

-3.864 -8.568 -1.459 0.0968

ATOM

46 H14 DRG

1.257 -6.257 1.465 0.2149

ATOM

47 H15 DRG

2.999 -1.267 -2.469 0.1898

ATOM

48 H16 DRG

-1.680 -1.893 -3.304 0.1654

ATOM

49 H17 DRG

-1.958 0.065 -5.132 0.1619

ATOM

50 H18 DRG

0.390 1.191 -5.427 0.2176

===================================================================
=================
0590783
ZINC02800990
IUPAC NAME: 2-(3-butoxyphenyl)-N-[4-[(3,5-dimethylpyrazol-1yl)methyl]phenyl]quinoline-4-carboxamide
ATOM

1 C1 DRG

-5.060 9.771 -0.308 -0.1546

ATOM

2 C2 DRG

-5.200 8.250 -0.203 -0.1221

ATOM

3 C3 DRG

-3.811 7.608 -0.218 -0.1216

ATOM

4 C4 DRG

-3.951 6.088 -0.114 0.0563

ATOM

5 O1 DRG

-2.654 5.488 -0.128 -0.3126

ATOM

6 C5 DRG

-2.600 4.133 -0.043 0.1290

ATOM

7 C6 DRG

-3.773 3.397 0.053 -0.1950

ATOM

8 C7 DRG

-3.723 2.018 0.141 -0.0798

ATOM

9 C8 DRG

-2.507 1.366 0.134 -0.1386

ATOM

10 C9 DRG

-1.324 2.098 0.038 -0.0175

ATOM

11 C10 DRG

-1.375 3.487 -0.045 -0.1081

ATOM

12 C11 DRG

-0.016 1.399 0.030 0.1971

ATOM

13 C12 DRG

0.003 -0.004 0.014 -0.1179

ATOM

14 C13 DRG

1.221 -0.668 0.001 -0.0727

ATOM

15 C14 DRG

2.433 0.151 0.005 -0.0635

ATOM

16 C15 DRG

3.707 -0.428 -0.008 -0.1025

ATOM

17 C16 DRG

4.810 0.372 -0.003 -0.1077

ATOM

18 C17 DRG

4.686 1.760 0.014 -0.0967

ATOM

19 C18 DRG

3.462 2.355 0.026 -0.0915

ATOM

20 C19 DRG

2.300 1.562 0.022 0.1302

ATOM

21 N1 DRG

1.087 2.117 0.034 -0.4428

ATOM

22 C20 DRG

1.291 -2.145 -0.016 0.5685

ATOM

23 O2 DRG

2.366 -2.702 -0.124 -0.5029

ATOM

24 N2 DRG

0.162 -2.875 0.088 -0.6785

ATOM

25 C21 DRG

0.236 -4.267 0.185 0.1617

ATOM

26 C22 DRG

-0.747 -5.059 -0.396 -0.1451

ATOM

27 C23 DRG

-0.667 -6.435 -0.302 -0.0815

ATOM

28 C24 DRG

0.383 -7.024 0.378 -0.1291

ATOM

29 C25 DRG

1.359 -6.238 0.963 -0.0680

ATOM

30 C26 DRG

1.289 -4.862 0.868 -0.1212

ATOM

31 C27 DRG

0.463 -8.525 0.483 0.1732

ATOM

32 N3 DRG

-0.246 -8.969 1.686 -0.3656

ATOM

33 C28 DRG

-1.552 -9.299 1.761 0.0870

ATOM

34 C29 DRG

-1.814 -9.654 3.040 -0.2739

ATOM

35 C30 DRG

-0.627 -9.537 3.772 0.0733

ATOM

36 N4 DRG

0.315 -9.132 2.959 -0.2936

ATOM

37 C31 DRG

-0.461 -9.833 5.240 -0.0763

ATOM

38 C32 DRG

-2.541 -9.277 0.625 -0.0986

ATOM

39 H1 DRG

-6.058 10.232 -0.297 0.0582

ATOM

40 H2 DRG

-4.547 10.028 -1.246 0.0568

ATOM

41 H3 DRG

-4.474 10.144 0.545 0.0568

ATOM

42 H4 DRG

-5.713 7.993 0.735 0.0653

ATOM

43 H5 DRG

-5.786 7.877 -1.056 0.0653

ATOM

44 H6 DRG

-3.298 7.866 -1.157 0.0754

ATOM

45 H7 DRG

-3.225 7.982 0.634 0.0754

ATOM

46 H8 DRG

-4.464 5.831 0.824 0.0638

ATOM

47 H9 DRG

-4.537 5.715 -0.967 0.0638

ATOM

48 H10 DRG

-4.727 3.902 0.059 0.1308

ATOM

49 H11 DRG

-4.639 1.450 0.216 0.1316

ATOM

50 H12 DRG

-2.471 0.288 0.203 0.1271

ATOM

51 H13 DRG

-0.462 4.060 -0.115 0.1446

ATOM

52 H14 DRG

-0.922 -0.561 0.012 0.1442

ATOM

53 H15 DRG

3.815 -1.503 -0.020 0.1631

ATOM

54 H16 DRG

5.793 -0.075 -0.013 0.1323

ATOM

55 H17 DRG

5.575 2.373 0.017 0.1343

ATOM

56 H18 DRG

3.384 3.433 0.038 0.1406

ATOM

57 H19 DRG

-0.818 -2.374 0.096 0.4341

ATOM

58 H20 DRG

-1.569 -4.600 -0.924 0.1298

ATOM

59 H21 DRG

-1.428 -7.051 -0.758 0.1281

ATOM

60 H22 DRG

2.178 -6.701 1.494 0.1295

ATOM

61 H23 DRG

2.052 -4.249 1.325 0.1351

ATOM

62 H24 DRG

-0.001 -8.980 -0.405 0.1018

ATOM

63 H25 DRG

1.517 -8.833 0.544 0.1047

ATOM

64 H26 DRG

-2.771 -9.972 3.428 0.1447

ATOM

65 H27 DRG

0.583 -9.651 5.535 0.0713

ATOM

66 H28 DRG

-0.718 -10.885 5.433 0.0781

ATOM

67 H29 DRG

-1.127 -9.180 5.823 0.0776

ATOM

68 H30 DRG

-3.528 -9.597 0.991 0.0873

ATOM

69 H31 DRG

-2.205 -9.961 -0.168 0.0760

ATOM

70 H32 DRG

-2.613 -8.256 0.221 0.0757

===================================================================
=================
0967291
ZINC02895117

IUPAC NAME: 1-(9-ethylcarbazol-3-yl)-N-[4-[(9-ethylcarbazol-3yl)methyleneamino]phenyl]methanimine

ATOM

1 C1 DRG

4.095 3.687 -1.461 -0.1729

ATOM

2 C2 DRG

3.610 3.790 -0.013 0.1076

ATOM

3 N1 DRG

2.180 4.106 0.002 -0.5008

ATOM

4 C3 DRG

1.164 3.167 0.007 0.1390

ATOM

5 C4 DRG

1.175 1.775 0.000 -0.1403

ATOM

6 C5 DRG

-0.013 1.076 0.008 -0.0841

ATOM

7 C6 DRG

-1.226 1.747 0.017 -0.1483

ATOM

8 C7 DRG

-1.257 3.125 0.030 -0.0622

ATOM

9 C8 DRG

-0.064 3.844 0.022 -0.1001

ATOM

10 C9 DRG

0.253 5.284 0.026 -0.1154

ATOM

11 C10 DRG

1.655 5.383 0.013 0.1665

ATOM

12 C11 DRG

2.257 6.641 0.013 -0.1520

ATOM

13 C12 DRG

1.493 7.771 0.026 -0.0322

ATOM

14 C13 DRG

0.094 7.685 0.038 -0.1161

ATOM

15 C14 DRG

-0.526 6.434 0.038 -0.0189

ATOM

16 C15 DRG

-0.720 8.910 0.052 0.2136

ATOM

17 N2 DRG

-0.139 10.078 0.052 -0.4866

ATOM

18 C16 DRG

-0.895 11.216 0.064 0.0793

ATOM

19 C17 DRG

-2.000 11.331 -0.786 -0.1349

ATOM

20 C18 DRG

-2.758 12.467 -0.771 -0.1349

ATOM

21 C19 DRG

-2.424 13.519 0.088 0.0792

ATOM

22 C20 DRG

-1.316 13.406 0.934 -0.0904

ATOM

23 C21 DRG

-0.560 12.269 0.922 -0.0905

ATOM

24 N3 DRG

-3.180 14.657 0.101 -0.4866

ATOM

25 C22 DRG

-3.551 15.207 -1.023 0.2135

ATOM

26 C23 DRG

-4.365 16.431 -1.009 -0.1160

ATOM

27 C24 DRG

-4.743 17.010 0.211 -0.0322

ATOM

28 C25 DRG

-5.497 18.146 0.235 -0.1519

ATOM

29 C26 DRG

-5.904 18.748 -0.955 0.1666

ATOM

30 C27 DRG

-5.531 18.177 -2.183 -0.1156

ATOM

31 C28 DRG

-4.758 17.024 -2.210 -0.0189

ATOM

32 C29 DRG

-6.107 19.036 -3.236 -0.1003

ATOM

33 C30 DRG

-6.084 18.992 -4.627 -0.0622

ATOM

34 C31 DRG

-6.735 19.966 -5.353 -0.1483

ATOM

35 C32 DRG

-7.410 20.987 -4.703 -0.0841

ATOM

36 C33 DRG

-7.440 21.042 -3.326 -0.1402

ATOM

37 C34 DRG

-6.789 20.068 -2.576 0.1390

ATOM

38 N4 DRG

-6.655 19.878 -1.212 -0.5008

ATOM

39 C35 DRG

-7.230 20.751 -0.185 0.1076

ATOM

40 C36 DRG

-6.228 21.853 0.166 -0.1730

ATOM

41 H1 DRG

5.160 3.452 -1.471 0.0757

ATOM

42 H2 DRG

3.544 2.899 -1.973 0.0623

ATOM

43 H3 DRG

3.928 4.637 -1.968 0.0630

ATOM

44 H4 DRG

4.162 4.578 0.500 0.0893

ATOM

45 H5 DRG

3.778 2.840 0.495 0.0887

ATOM

46 H6 DRG

2.115 1.243 -0.011 0.1223

ATOM

47 H7 DRG

0.002 -0.004 0.002 0.1291

ATOM

48 H8 DRG

-2.150 1.188 0.019 0.1275

ATOM

49 H9 DRG

-2.203 3.645 0.041 0.1261

ATOM

50 H10 DRG

3.333 6.721 0.003 0.1259

ATOM

51 H11 DRG

1.970 8.739 0.026 0.1414

ATOM

52 H12 DRG

-1.604 6.360 0.048 0.1322

ATOM

53 H13 DRG

-1.798 8.842 0.061 0.1078

ATOM

54 H14 DRG

-2.256 10.520 -1.452 0.1247

ATOM

55 H15 DRG

-3.614 12.554 -1.424 0.1247

ATOM

56 H16 DRG

-1.058 14.219 1.597 0.1336

ATOM

57 H17 DRG

0.295 12.182 1.575 0.1336

ATOM

58 H18 DRG

-3.260 14.762 -1.963 0.1078

ATOM

59 H19 DRG

-4.434 16.553 1.139 0.1413

ATOM

60 H20 DRG

-5.782 18.581 1.182 0.1259

ATOM

61 H21 DRG

-4.467 16.586 -3.154 0.1322

ATOM

62 H22 DRG

-5.559 18.197 -5.136 0.1261

ATOM

63 H23 DRG

-6.718 19.934 -6.433 0.1275

ATOM

64 H24 DRG

-7.917 21.746 -5.280 0.1290

ATOM

65 H25 DRG

-7.969 21.843 -2.830 0.1223

ATOM

66 H26 DRG

-8.148 21.201 -0.563 0.0886

ATOM

67 H27 DRG

-7.453 20.166 0.707 0.0893

ATOM

68 H28 DRG

-6.655 22.503 0.929 0.0756

ATOM

69 H29 DRG

-5.310 21.403 0.544 0.0630

ATOM

70 H30 DRG

-6.005 22.439 -0.726 0.0623

===================================================================
=================
0338931
ZINC08442648
IUPAC NAME: 3-(anilino-phenylimino-methyl)sulfanyl-1-(4-hexoxyphenyl)-pyrrolidine2,5-dione
ATOM

1 C1 DRG

0.058 7.087 11.890 -0.1547

ATOM

2 C2 DRG

-0.023 6.212 10.637 -0.1258

ATOM

3 C3 DRG

0.838 6.826 9.531 -0.1199

ATOM

4 C4 DRG

0.757 5.951 8.278 -0.1176

ATOM

5 C5 DRG

1.617 6.565 7.172 -0.1197

ATOM

6 C6 DRG

1.537 5.690 5.919 0.0562

ATOM

7 O1 DRG

2.340 6.263 4.885 -0.3100

ATOM

8 C7 DRG

2.379 5.605 3.697 0.1482

ATOM

9 C8 DRG

3.139 6.106 2.650 -0.1392

ATOM

10 C9 DRG

3.180 5.437 1.443 -0.0552

ATOM

11 C10 DRG

2.459 4.263 1.276 0.0624

ATOM

12 C11 DRG

1.693 3.764 2.322 -0.0550

ATOM

13 C12 DRG

1.658 4.431 3.530 -0.1978

ATOM

14 N1 DRG

2.499 3.583 0.049 -0.5132

ATOM

15 C13 DRG

2.109 4.142 -1.102 0.5283

ATOM

16 O2 DRG

1.684 5.271 -1.226 -0.4521

ATOM

17 C14 DRG

2.280 3.143 -2.225 -0.1273

ATOM

18 C15 DRG

2.843 1.895 -1.515 -0.1624

ATOM

19 H1 DRG

2.165 1.049 -1.626 0.1499

ATOM

20 C16 DRG

2.930 2.320 -0.065 0.5303

ATOM

21 O3 DRG

3.328 1.628 0.847 -0.4462

ATOM

22 S1 DRG

4.484 1.482 -2.157 -0.0268

ATOM

23 C17 DRG

4.755 -0.055 -1.340 0.4072

ATOM

24 N2 DRG

5.909 -0.671 -1.463 -0.5174

ATOM

25 C18 DRG

6.896 -0.125 -2.239 0.1091

ATOM

26 C19 DRG

8.148 0.155 -1.687 -0.1120

ATOM

27 C20 DRG

9.138 0.706 -2.474 -0.1017

ATOM

28 C21 DRG

8.893 0.981 -3.808 -0.1315

ATOM

29 C22 DRG

7.655 0.706 -4.361 -0.0978

ATOM

30 C23 DRG

6.656 0.155 -3.586 -0.1512

ATOM

31 N3 DRG

3.758 -0.611 -0.572 -0.6388

ATOM

32 C24 DRG

3.929 -1.883 -0.019 0.1577

ATOM

33 C25 DRG

4.653 -2.850 -0.706 -0.1103

ATOM

34 C26 DRG

4.825 -4.104 -0.154 -0.1018

ATOM

35 C27 DRG

4.267 -4.402 1.076 -0.1347

ATOM

36 C28 DRG

3.541 -3.444 1.760 -0.1016

ATOM

37 C29 DRG

3.371 -2.186 1.216 -0.1424

ATOM

38 H2 DRG

-0.555 6.650 12.678 0.0543

ATOM

39 H3 DRG

1.094 7.147 12.226 0.0541

ATOM

40 H4 DRG

-0.307 8.088 11.659 0.0540

ATOM

41 H5 DRG

-1.058 6.153 10.302 0.0612

ATOM

42 H6 DRG

0.343 5.212 10.869 0.0613

ATOM

43 H7 DRG

1.873 6.885 9.866 0.0640

ATOM

44 H8 DRG

0.473 7.827 9.300 0.0639

ATOM

45 H9 DRG

-0.278 5.892 7.942 0.0656

ATOM

46 H10 DRG

1.122 4.951 8.509 0.0657

ATOM

47 H11 DRG

2.653 6.624 7.507 0.0754

ATOM

48 H12 DRG

1.253 7.566 6.940 0.0754

ATOM

49 H13 DRG

0.502 5.631 5.583 0.0648

ATOM

50 H14 DRG

1.902 4.690 6.150 0.0649

ATOM

51 H15 DRG

3.701 7.020 2.780 0.1427

ATOM

52 H16 DRG

3.772 5.827 0.629 0.1351

ATOM

53 H17 DRG

1.128 2.853 2.191 0.1294

ATOM

54 H18 DRG

1.066 4.041 4.345 0.1379

ATOM

55 H19 DRG

2.988 3.515 -2.965 0.1358

ATOM

56 H20 DRG

1.320 2.919 -2.690 0.1435

ATOM

57 H21 DRG

8.341 -0.059 -0.646 0.1245

ATOM

58 H22 DRG

10.106 0.923 -2.048 0.1258

ATOM

59 H23 DRG

9.670 1.416 -4.419 0.1233

ATOM

60 H24 DRG

7.470 0.923 -5.403 0.1247

ATOM

61 H25 DRG

5.690 -0.060 -4.019 0.1249

ATOM

62 H26 DRG

2.937 -0.120 -0.415 0.4135

ATOM

63 H27 DRG

5.085 -2.619 -1.668 0.1359

ATOM

64 H28 DRG

5.391 -4.854 -0.686 0.1240

ATOM

65 H29 DRG

4.399 -5.385 1.504 0.1221

ATOM

66 H30 DRG

3.108 -3.680 2.721 0.1246

ATOM

67 H31 DRG

2.803 -1.439 1.751 0.1228

===================================================================
=================
0707836
ZINC08442648
IUPAC NAME: 2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenylisothiourea
ATOM

1 C1 DRG

-6.745 -12.831 -9.676 -0.1559

ATOM

2 C2 DRG

-6.497 -12.065 -8.375 -0.1265

ATOM

3 C3 DRG

-5.038 -11.606 -8.323 -0.1204

ATOM

4 C4 DRG

-4.790 -10.840 -7.022 -0.1183

ATOM

5 C5 DRG

-3.332 -10.382 -6.970 -0.1202

ATOM

6 C6 DRG

-3.084 -9.616 -5.669 0.0548

ATOM

7 O1 DRG

-1.721 -9.188 -5.620 -0.3109

ATOM

8 C7 DRG

-1.333 -8.488 -4.522 0.1446

ATOM

9 C8 DRG

-0.024 -8.042 -4.410 -0.1408

ATOM

10 C9 DRG

0.370 -7.330 -3.294 -0.0579

ATOM

11 C10 DRG

-0.543 -7.061 -2.284 0.0706

ATOM

12 C11 DRG

-1.851 -7.512 -2.394 -0.0559

ATOM

13 C12 DRG

-2.246 -8.219 -3.512 -0.1982

ATOM

14 N1 DRG

-0.143 -6.338 -1.150 -0.5233

ATOM

15 C13 DRG

0.789 -6.784 -0.299 0.5269

ATOM

16 O2 DRG

1.385 -7.835 -0.397 -0.4649

ATOM

17 C14 DRG

0.981 -5.768 0.806 -0.1384

ATOM

18 C15 DRG

-0.013 -4.646 0.442 -0.1369

ATOM

19 H1 DRG

-0.794 -4.603 1.215 0.1556

ATOM

20 C16 DRG

-0.661 -5.146 -0.831 0.5293

ATOM

21 O3 DRG

-1.515 -4.559 -1.461 -0.4189

ATOM

22 S1 DRG

0.864 -3.091 0.142 0.0600

ATOM

23 C17 DRG

-0.499 -2.036 -0.221 0.3815

ATOM

24 N2 DRG

-1.722 -2.514 -0.207 -0.5211

ATOM

25 C18 DRG

-2.790 -1.670 -0.356 0.1145

ATOM

26 C19 DRG

-3.056 -0.698 0.610 -0.1572

ATOM

27 C20 DRG

-4.129 0.153 0.450 -0.1027

ATOM

28 C21 DRG

-4.949 0.038 -0.659 -0.1374

ATOM

29 C22 DRG

-4.694 -0.927 -1.617 -0.1038

ATOM

30 C23 DRG

-3.621 -1.781 -1.473 -0.1188

ATOM

31 N3 DRG

-0.283 -0.711 -0.520 -0.6835

ATOM

32 C24 DRG

1.004 -0.173 -0.420 0.1527

ATOM

33 C25 DRG

1.448 0.749 -1.359 -0.1437

ATOM

34 C26 DRG

2.719 1.279 -1.256 -0.0898

ATOM

35 C27 DRG

3.550 0.893 -0.220 -0.1372

ATOM

36 C28 DRG

3.111 -0.025 0.717 -0.0845

ATOM

37 C29 DRG

1.841 -0.559 0.620 -0.1577

ATOM

38 H2 DRG

-7.793 -13.160 -9.714 0.0545

ATOM

39 H3 DRG

-6.083 -13.709 -9.716 0.0544

ATOM

40 H4 DRG

-6.536 -12.175 -10.534 0.0543

ATOM

41 H5 DRG

-7.159 -11.187 -8.335 0.0615

ATOM

42 H6 DRG

-6.706 -12.721 -7.518 0.0616

ATOM

43 H7 DRG

-4.376 -12.484 -8.363 0.0642

ATOM

44 H8 DRG

-4.829 -10.950 -9.181 0.0641

ATOM

45 H9 DRG

-5.452 -9.962 -6.982 0.0658

ATOM

46 H10 DRG

-4.999 -11.497 -6.165 0.0660

ATOM

47 H11 DRG

-2.670 -11.260 -7.010 0.0757

ATOM

48 H12 DRG

-3.123 -9.726 -7.828 0.0755

ATOM

49 H13 DRG

-3.746 -8.738 -5.629 0.0649

ATOM

50 H14 DRG

-3.293 -10.272 -4.811 0.0651

ATOM

51 H15 DRG

0.686 -8.251 -5.196 0.1408

ATOM

52 H16 DRG

1.389 -6.983 -3.208 0.1337

ATOM

53 H17 DRG

-2.561 -7.306 -1.606 0.1288

ATOM

54 H18 DRG

-3.265 -8.566 -3.600 0.1361

ATOM

55 H19 DRG

0.749 -6.233 1.776 0.1401

ATOM

56 H20 DRG

2.024 -5.419 0.807 0.1305

ATOM

57 H21 DRG

-2.420 -0.610 1.479 0.1185

ATOM

58 H22 DRG

-4.334 0.909 1.195 0.1220

ATOM

59 H23 DRG

-5.791 0.704 -0.776 0.1212

ATOM

60 H24 DRG

-5.338 -1.011 -2.481 0.1228

ATOM

61 H25 DRG

-3.423 -2.533 -2.222 0.1261

ATOM

62 H26 DRG

-1.122 -0.075 -0.839 0.4387

ATOM

63 H27 DRG

0.802 1.048 -2.171 0.1246

ATOM

64 H28 DRG

3.065 1.996 -1.986 0.1275

ATOM

65 H29 DRG

4.543 1.309 -0.142 0.1259

ATOM

66 H30 DRG

3.761 -0.324 1.525 0.1296

ATOM

67 H31 DRG

1.498 -1.276 1.351 0.1397

===================================================================
=================
0752345
ZINC08846522
IUPAC NAME: methyl 4-[(2R,3Z)-1-(3-hexoxyphenyl)-3-[hydroxy(phenyl)methylene]-4,5dioxo-pyrrolidin-2-yl]benzoate
ATOM

1 C1 DRG

2.512 10.618 -11.696 -0.1552

ATOM

2 C2 DRG

2.568 9.271 -10.973 -0.1260

ATOM

3 C3 DRG

2.933 9.495 -9.504 -0.1208

ATOM

4 C4 DRG

2.990 8.148 -8.781 -0.1168

ATOM

5 C5 DRG

3.355 8.372 -7.312 -0.1213

ATOM

6 C6 DRG

3.411 7.025 -6.589 0.0591

ATOM

7 O1 DRG

3.752 7.234 -5.217 -0.3128

ATOM

8 C7 DRG

3.845 6.131 -4.429 0.1564

ATOM

9 C8 DRG

3.612 4.872 -4.966 -0.2429

ATOM

10 C9 DRG

3.707 3.749 -4.167 -0.0526

ATOM

11 C10 DRG

4.038 3.875 -2.831 -0.1937

ATOM

12 C11 DRG

4.266 5.133 -2.286 0.2238

ATOM

13 C12 DRG

4.172 6.262 -3.089 -0.1963

ATOM

14 N1 DRG

4.595 5.260 -0.934 -0.5404

ATOM

15 C13 DRG

4.726 4.154 0.018 0.2489

ATOM

16 H1 DRG

5.495 3.451 -0.336 0.0819

ATOM

17 C14 DRG

5.092 4.768 1.349 -0.4988

ATOM

18 C15 DRG

5.316 4.102 2.536 0.3892

ATOM

19 C16 DRG

5.347 2.629 2.560 -0.0706

ATOM

20 C17 DRG

4.609 1.927 3.518 -0.0846

ATOM

21 C18 DRG

4.638 0.548 3.530 -0.1244

ATOM

22 C19 DRG

5.404 -0.140 2.604 -0.1224

ATOM

23 C20 DRG

6.141 0.549 1.657 -0.1292

ATOM

24 C21 DRG

6.118 1.927 1.628 -0.1024

ATOM

25 O2 DRG

5.508 4.800 3.676 -0.6038

ATOM

26 C22 DRG

5.156 6.156 1.133 0.3802

ATOM

27 O3 DRG

5.424 6.998 1.970 -0.4672

ATOM

28 C23 DRG

4.840 6.418 -0.297 0.4749

ATOM

29 O4 DRG

4.811 7.516 -0.814 -0.4985

ATOM

30 C24 DRG

3.419 3.414 0.133 -0.0321

ATOM

31 C25 DRG

3.401 2.032 0.065 -0.1215

ATOM

32 C26 DRG

2.208 1.348 0.171 -0.0490

ATOM

33 C27 DRG

1.016 2.054 0.345 -0.1393

ATOM

34 C28 DRG

1.040 3.449 0.406 -0.0594

ATOM

35 C29 DRG

2.241 4.119 0.305 -0.1070

ATOM

36 C30 DRG

-0.266 1.328 0.458 0.5133

ATOM

37 O5 DRG

-0.285 0.115 0.400 -0.5129

ATOM

38 O6 DRG

-1.415 2.012 0.621 -0.3550

ATOM

39 C31 DRG

-2.637 1.234 0.719 0.0338

ATOM

40 H2 DRG

2.249 10.457 -12.752 0.0528

ATOM

41 H3 DRG

3.494 11.109 -11.633 0.0540

ATOM

42 H4 DRG

1.751 11.256 -11.222 0.0541

ATOM

43 H5 DRG

1.586 8.779 -11.035 0.0610

ATOM

44 H6 DRG

3.329 8.632 -11.446 0.0610

ATOM

45 H7 DRG

3.915 9.986 -9.441 0.0638

ATOM

46 H8 DRG

2.173 10.133 -9.030 0.0639

ATOM

47 H9 DRG

2.008 7.656 -8.844 0.0648

ATOM

48 H10 DRG

3.750 7.509 -9.254 0.0648

ATOM

49 H11 DRG

4.337 8.863 -7.249 0.0744

ATOM

50 H12 DRG

2.594 9.010 -6.839 0.0744

ATOM

51 H13 DRG

2.429 6.533 -6.652 0.0608

ATOM

52 H14 DRG

4.172 6.386 -7.062 0.0609

ATOM

53 H15 DRG

3.358 4.770 -6.011 0.1227

ATOM

54 H16 DRG

3.526 2.771 -4.587 0.1250

ATOM

55 H17 DRG

4.115 2.995 -2.209 0.1284

ATOM

56 H18 DRG

4.353 7.240 -2.669 0.1607

ATOM

57 H19 DRG

4.015 2.462 4.243 0.1212

ATOM

58 H20 DRG

4.065 0.004 4.266 0.1167

ATOM

59 H21 DRG

5.425 -1.219 2.621 0.1152

ATOM

60 H22 DRG

6.736 0.005 0.938 0.1190

ATOM

61 H23 DRG

6.694 2.463 0.888 0.1241

ATOM

62 H24 DRG

4.324 1.487 -0.069 0.1332

ATOM

63 H25 DRG

2.196 0.269 0.119 0.1333

ATOM

64 H26 DRG

0.121 4.001 0.536 0.1333

ATOM

65 H27 DRG

2.262 5.198 0.357 0.1236

ATOM

66 H28 DRG

-3.494 1.912 0.849 0.1021

ATOM

67 H29 DRG

-2.572 0.557 1.583 0.0633

ATOM

68 H30 DRG

-2.772 0.645 -0.200 0.0627

===================================================================
=================
0031250
ZINC09614356
IUPAC NAME: ethyl 3-[[2-(7-benzotriazol-2-yl-5-methyl-benzooxazol-2yl)sulfanylacetyl]aminomethyl]-4-methyl-benzoate
ATOM

1 C1 DRG

-6.145 17.833 -3.350 -0.1538

ATOM

2 C2 DRG

-4.997 16.844 -3.566 0.0630

ATOM

3 O1 DRG

-4.648 16.224 -2.300 -0.3542

ATOM

4 C3 DRG

-3.648 15.322 -2.316 0.5094

ATOM

5 O2 DRG

-3.084 15.060 -3.360 -0.5038

ATOM

6 C4 DRG

-3.238 14.651 -1.066 -0.1343

ATOM

7 C5 DRG

-3.885 14.949 0.135 -0.0456

ATOM

8 C6 DRG

-3.497 14.319 1.299 -0.1347

ATOM

9 C7 DRG

-2.470 13.392 1.278 -0.0266

ATOM

10 C8 DRG

-1.825 13.091 0.092 -0.1281

ATOM

11 C9 DRG

-2.199 13.719 -1.079 -0.0282

ATOM

12 C10 DRG

-0.707 12.080 0.079 0.1635

ATOM

13 N1 DRG

-1.272 10.728 0.074 -0.7175

ATOM

14 C11 DRG

-0.454 9.657 0.062 0.5364

ATOM

15 O3 DRG

0.749 9.812 0.056 -0.5187

ATOM

16 C12 DRG

-1.035 8.266 0.057 -0.1648

ATOM

17 S1 DRG

ATOM

18 C13 DRG

-0.629 5.560 0.037 0.2106

ATOM

19 N2 DRG

-1.937 5.495 0.044 -0.4833

0.308 7.052 0.041 0.1568

ATOM

20 C14 DRG

-2.309 4.185 0.038 0.0590

ATOM

21 C15 DRG

-3.544 3.534 0.040 -0.0507

ATOM

22 C16 DRG

-3.595 2.157 0.032 -0.0655

ATOM

23 C17 DRG

-2.427 1.411 0.022 -0.0691

ATOM

24 C18 DRG

-1.192 2.042 0.019 0.1656

ATOM

25 C19 DRG

-1.126 3.432 0.032 0.0215

ATOM

26 O4 DRG

-0.106 4.321 0.027 -0.1635

ATOM

27 N3 DRG

-0.015 1.283 0.009 -0.0597

ATOM

28 N4 DRG

1.165 1.798 0.001 -0.2664

ATOM

29 C20 DRG

2.058 0.821 -0.013 0.0300

ATOM

30 C21 DRG

3.460 0.722 -0.027 -0.0620

ATOM

31 C22 DRG

4.044 -0.505 -0.039 -0.0981

ATOM

32 C23 DRG

3.287 -1.677 -0.038 -0.0951

ATOM

33 C24 DRG

1.929 -1.651 -0.025 -0.0655

ATOM

34 C25 DRG

1.261 -0.415 -0.012 0.0340

ATOM

35 N5 DRG

0.002 -0.004 0.002 -0.2786

ATOM

36 C26 DRG

-4.929 1.457 0.034 -0.1130

ATOM

37 C27 DRG

-2.052 12.707 2.554 -0.1301

ATOM

38 H1 DRG

-5.834 18.602 -2.642 0.0678

ATOM

39 H2 DRG

-6.407 18.299 -4.300 0.0825

ATOM

40 H3 DRG

-7.011 17.303 -2.953 0.0676

ATOM

41 H4 DRG

-4.131 17.374 -3.962 0.0723

ATOM

42 H5 DRG

-5.308 16.076 -4.273 0.0721

ATOM

43 H6 DRG

-4.687 15.672 0.153 0.1416

ATOM

44 H7 DRG

-3.997 14.549 2.228 0.1365

ATOM

45 H8 DRG

-1.692 13.486 -2.003 0.1415

ATOM

46 H9 DRG

-0.088 12.212 0.966 0.0873

ATOM

47 H10 DRG

-0.098 12.223 -0.813 0.0843

ATOM

48 H11 DRG

-2.234 10.604 0.078 0.4069

ATOM

49 H12 DRG

-1.654 8.135 -0.831 0.1334

ATOM

50 H13 DRG

-1.644 8.123 0.949 0.1333

ATOM

51 H14 DRG

-4.458 4.109 0.049 0.1497

ATOM

52 H15 DRG

-2.479 0.333 0.015 0.1631

ATOM

53 H16 DRG

4.068 1.614 -0.028 0.1383

ATOM

54 H17 DRG

5.121 -0.575 -0.050 0.1385

ATOM

55 H18 DRG

3.795 -2.631 -0.047 0.1385

ATOM

56 H19 DRG

1.367 -2.573 -0.024 0.1384

ATOM

57 H20 DRG

-5.246 1.283 1.063 0.0815

ATOM

58 H21 DRG

-5.667 2.080 -0.472 0.0773

ATOM

59 H22 DRG

-4.840 0.503 -0.485 0.0768

ATOM

60 H23 DRG

-1.271 13.292 3.041 0.0823

ATOM

61 H24 DRG

-2.911 12.623 3.219 0.0754

ATOM

62 H25 DRG

-1.671 11.712 2.324 0.0742

===================================================================
=================
0252067
ZINC09833600
IUPAC NAME: (4-butoxyphenyl)-[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)piperazin-1-yl]methanone
ATOM

1 C1 DRG

2.628 7.836 -1.690 -0.1533

ATOM

2 C2 DRG

2.794 6.321 -1.824 -0.1216

ATOM

3 C3 DRG

1.857 5.616 -0.841 -0.1208

ATOM

4 C4 DRG

2.023 4.101 -0.975 0.0560

ATOM

5 O1 DRG

1.148 3.443 -0.058 -0.3103

ATOM

6 C5 DRG

1.172 2.086 -0.049 0.1585

ATOM

7 C6 DRG

0.345 1.384 0.820 -0.1576

ATOM

8 C7 DRG

0.366 0.007 0.832 -0.0229

ATOM

9 C8 DRG

1.221 -0.684 -0.031 -0.1755

ATOM

10 C9 DRG

2.050 0.025 -0.903 -0.0483

ATOM

11 C10 DRG

2.023 1.402 -0.909 -0.2162

ATOM

12 C11 DRG

1.247 -2.160 -0.021 0.5692

ATOM

13 O2 DRG

0.211 -2.786 0.092 -0.5301

ATOM

14 N1 DRG

2.420 -2.814 -0.137 -0.6155

ATOM

15 C12 DRG

3.695 -2.080 -0.154 0.1051

ATOM

16 C13 DRG

4.630 -2.715 0.887 0.0534

ATOM

17 N2 DRG

4.740 -4.156 0.626 -0.4517

ATOM

18 C14 DRG

3.442 -4.827 0.783 0.0565

ATOM

19 C15 DRG

2.459 -4.279 -0.257 0.1148

ATOM

20 C16 DRG

5.696 -4.734 1.435 0.5769

ATOM

21 N3 DRG

5.373 -5.757 2.220 -0.6132

ATOM

22 C17 DRG

6.295 -6.318 2.996 0.5797

ATOM

23 N4 DRG

7.539 -5.848 2.995 -0.6349

ATOM

24 C18 DRG

7.861 -4.822 2.214 0.5786

ATOM

25 N5 DRG

6.940 -4.265 1.434 -0.5935

ATOM

26 N6 DRG

9.153 -4.335 2.212 -0.4550

ATOM

27 C19 DRG

9.720 -4.351 0.856 0.0319

ATOM

28 C20 DRG

11.127 -3.749 0.890 0.0636

ATOM

29 O3 DRG

11.930 -4.478 1.822 -0.3808

ATOM

30 C21 DRG

11.407 -4.483 3.153 0.0607

ATOM

31 C22 DRG

10.003 -5.092 3.142 0.0334

ATOM

32 N7 DRG

5.961 -7.383 3.807 -0.4546

ATOM

33 C23 DRG

4.846 -7.036 4.700 0.0323

ATOM

34 C24 DRG

4.470 -8.261 5.537 0.0634

ATOM

35 O4 DRG

5.620 -8.712 6.257 -0.3805

ATOM

36 C25 DRG

6.725 -9.060 5.418 0.0604

ATOM

37 C26 DRG

7.124 -7.842 4.580 0.0332

ATOM

38 H1 DRG

3.296 8.338 -2.390 0.0582

ATOM

39 H2 DRG

1.596 8.109 -1.912 0.0565

ATOM

40 H3 DRG

2.873 8.140 -0.672 0.0564

ATOM

41 H4 DRG

3.826 6.048 -1.602 0.0653

ATOM

42 H5 DRG

2.549 6.017 -2.842 0.0654

ATOM

43 H6 DRG

0.826 5.889 -1.063 0.0753

ATOM

44 H7 DRG

2.102 5.920 0.176 0.0751

ATOM

45 H8 DRG

3.055 3.828 -0.753 0.0655

ATOM

46 H9 DRG

1.778 3.797 -1.993 0.0655

ATOM

47 H10 DRG

-0.318 1.918 1.484 0.1394

ATOM

48 H11 DRG

-0.276 -0.538 1.508 0.1390

ATOM

49 H12 DRG

2.713 -0.505 -1.571 0.1345

ATOM

50 H13 DRG

2.664 1.951 -1.583 0.1357

ATOM

51 H14 DRG

4.144 -2.150 -1.145 0.0865

ATOM

52 H15 DRG

3.519 -1.035 0.098 0.1069

ATOM

53 H16 DRG

4.226 -2.557 1.887 0.0548

ATOM

54 H17 DRG

5.616 -2.256 0.816 0.1114

ATOM

55 H18 DRG

3.054 -4.639 1.784 0.0621

ATOM

56 H19 DRG

3.567 -5.900 0.636 0.1064

ATOM

57 H20 DRG

1.465 -4.688 -0.072 0.1080

ATOM

58 H21 DRG

2.792 -4.556 -1.257 0.0809

ATOM

59 H22 DRG

9.773 -5.379 0.496 0.0571

ATOM

60 H23 DRG

9.089 -3.763 0.190 0.1087

ATOM

61 H24 DRG

11.069 -2.705 1.199 0.0668

ATOM

62 H25 DRG

11.575 -3.811 -0.102 0.1096

ATOM

63 H26 DRG

11.357 -3.460 3.527 0.0636

ATOM

64 H27 DRG

12.056 -5.076 3.797 0.1090

ATOM

65 H28 DRG

9.578 -5.045 4.144 0.0990

ATOM

66 H29 DRG

10.060 -6.132 2.818 0.0668

ATOM

67 H30 DRG

5.148 -6.223 5.360 0.0564

ATOM

68 H31 DRG

3.987 -6.723 4.106 0.1066

ATOM

69 H32 DRG

4.116 -9.056 4.880 0.0674

ATOM

70 H33 DRG

3.681 -7.994 6.241 0.1096

ATOM

71 H34 DRG

6.437 -9.878 4.758 0.0639

ATOM

72 H35 DRG

7.568 -9.369 6.036 0.1093

ATOM

73 H36 DRG

7.929 -8.118 3.898 0.0994

ATOM

74 H37 DRG

7.463 -7.042 5.238 0.0666

===================================================================
=================
0610593
ZINC11783870
IUPAC NAME: N-(1,3-benzodioxol-5-ylmethyl)-4-[4-[methyl-[(2R)-2-methyl-3-pyrrolidin-1yl-propyl]amino]-1-piperidyl]benzamide
ATOM

1 C1 DRG

-0.727 7.944 13.751 -0.1895

ATOM

2 C2 DRG

-0.764 9.228 12.920 -0.1479

ATOM

3 H1 DRG

0.152 9.795 13.086 0.1174

ATOM

4 C3 DRG

-1.969 10.073 13.339 0.0065

ATOM

5 C4 DRG

-0.482 11.180 14.918 -0.0155

ATOM

6 C5 DRG

-0.688 12.012 16.209 -0.1479

ATOM

7 C6 DRG

-2.146 12.507 16.072 -0.1489

ATOM

8 C7 DRG

-2.815 11.523 15.095 -0.0106

ATOM

9 C8 DRG

-0.882 8.873 11.436 -0.0014

ATOM

10 C9 DRG

1.504 9.048 11.060 -0.0596

ATOM

11 C10 DRG

0.160 7.600 9.659 0.0257

ATOM

12 C11 DRG

1.333 6.668 9.343 -0.1404

ATOM

13 C12 DRG

1.181 6.131 7.918 0.0487

ATOM

14 N1 DRG

1.155 7.253 6.971 -0.4877

ATOM

15 C13 DRG

0.010 8.136 7.225 0.0551

ATOM

16 C14 DRG

0.127 8.733 8.630 -0.1362

ATOM

17 C15 DRG

1.150 6.796 5.657 0.1186

ATOM

18 C16 DRG

1.126 7.707 4.605 -0.1413

ATOM

19 C17 DRG

1.122 7.258 3.304 -0.0306

ATOM

20 C18 DRG

1.140 5.886 3.040 -0.1429

ATOM

21 C19 DRG

1.158 4.973 4.099 -0.0563

ATOM

22 C20 DRG

1.169 5.428 5.398 -0.1742

ATOM

23 C21 DRG

1.135 5.401 1.647 0.5552

ATOM

24 O1 DRG

1.114 6.196 0.727 -0.5279

ATOM

25 N2 DRG

1.153 4.077 1.394 -0.7216

ATOM

26 C22 DRG

1.147 3.596 0.010 0.1661

ATOM

27 C23 DRG

1.171 2.089 0.002 -0.1079

ATOM

28 C24 DRG

2.379 1.418 -0.011 -0.0869

ATOM

29 C25 DRG

2.405 0.036 -0.020 -0.1015

ATOM

30 C26 DRG

1.219 -0.680 -0.013 0.0455

ATOM

31 C27 DRG

0.002 -0.004 0.002 0.0309

ATOM

32 C28 DRG

-0.017 1.381 0.010 -0.0822

ATOM

33 O2 DRG

-1.007 -0.923 0.006 -0.3074

ATOM

34 C29 DRG

-0.403 -2.159 -0.419 0.2122

ATOM

35 O3 DRG

0.973 -2.023 -0.019 -0.3060

ATOM

36 H2 DRG

0.132 7.343 13.452 0.0787

ATOM

37 H3 DRG

-0.643 8.198 14.808 0.0815

ATOM

38 H4 DRG

-1.643 7.377 13.585 0.0930

ATOM

39 H5 DRG

-2.046 10.943 12.688 0.1389

ATOM

40 H6 DRG

-2.877 9.475 13.257 0.1432

ATOM

41 H7 DRG

0.306 10.440 15.059 0.1350

ATOM

42 H8 DRG

-0.256 11.830 14.073 0.1353

ATOM

43 H9 DRG

0.004 12.853 16.240 0.1204

ATOM

44 H10 DRG

-0.575 11.385 17.094 0.1015

ATOM

45 H11 DRG

-2.166 13.517 15.664 0.1073

ATOM

46 H12 DRG

-2.648 12.479 17.040 0.1101

ATOM

47 H13 DRG

-3.149 12.054 14.203 0.1342

ATOM

48 H14 DRG

-3.662 11.037 15.579 0.1385

ATOM

49 H15 DRG

-0.997 9.785 10.852 0.1429

ATOM

50 H16 DRG

-1.750 8.231 11.285 0.1412

ATOM

51 H17 DRG

1.376 9.866 10.351 0.1333

ATOM

52 H18 DRG

1.607 9.453 12.067 0.1186

ATOM

53 H19 DRG

2.398 8.481 10.803 0.1331

ATOM

54 H20 DRG

-0.773 7.039 9.616 0.1391

ATOM

55 H21 DRG

1.337 5.836 10.047 0.0979

ATOM

56 H22 DRG

2.269 7.220 9.426 0.1005

ATOM

57 H23 DRG

0.252 5.568 7.839 0.0617

ATOM

58 H24 DRG

2.023 5.478 7.685 0.1096

ATOM

59 H25 DRG

0.001 8.939 6.489 0.1081

ATOM

60 H26 DRG

-0.914 7.563 7.150 0.0590

ATOM

61 H27 DRG

-0.731 9.376 8.824 0.0935

ATOM

62 H28 DRG

1.044 9.318 8.701 0.1017

ATOM

63 H29 DRG

1.112 8.767 4.810 0.1332

ATOM

64 H30 DRG

1.104 7.966 2.489 0.1449

ATOM

65 H31 DRG

1.169 3.912 3.898 0.1313

ATOM

66 H32 DRG

1.188 4.724 6.216 0.1325

ATOM

67 H33 DRG

1.169 3.443 2.128 0.4005

ATOM

68 H34 DRG

2.027 3.976 -0.510 0.0871

ATOM

69 H35 DRG

0.247 3.948 -0.494 0.0842

ATOM

70 H36 DRG

3.305 1.975 -0.016 0.1418

ATOM

71 H37 DRG

3.351 -0.486 -0.032 0.1411

ATOM

72 H38 DRG

-0.959 1.908 0.017 0.1376

ATOM

73 H39 DRG

-0.479 -2.270 -1.500 0.0899

ATOM

74 H40 DRG

-0.867 -3.007 0.086 0.1366

ATOM

75 N3 DRG

-1.794 10.534 14.749 -0.3950

ATOM

76 H41 DRG

-1.866 9.726 15.379 0.4321

ATOM

77 N4 DRG

0.336 8.143 11.023 -0.3934

ATOM

78 H42 DRG

0.496 7.365 11.674 0.4282

===================================================================
=================
0330376
ZINC11840221

IUPAC NAME: [1-(7-methoxy-4-methyl-quinazolin-2-yl)-4-piperidyl]-[(3S)-3-[(4methylphenoxy)methyl]-1-piperidyl]methanone

ATOM

1 C1 DRG

15.125 15.014 -0.275 -0.1114

ATOM

2 C2 DRG

13.893 14.147 -0.306 -0.1248

ATOM

3 C3 DRG

12.704 14.618 0.219 -0.0810

ATOM

4 C4 DRG

11.574 13.824 0.192 -0.1482

ATOM

5 C5 DRG

11.632 12.554 -0.363 0.1248

ATOM

6 C6 DRG

12.828 12.082 -0.884 -0.2050

ATOM

7 C7 DRG

13.954 12.881 -0.860 -0.0806

ATOM

8 O1 DRG

10.521 11.772 -0.390 -0.3115

ATOM

9 C8 DRG

10.656 10.475 -0.977 0.0670

ATOM

10 C9 DRG

9.311 9.747 -0.918 -0.1000

ATOM

11 H1 DRG

8.956 9.722 0.113 0.0873

ATOM

12 C10 DRG

8.293 10.483 -1.791 -0.1141

ATOM

13 C11 DRG

6.939 9.774 -1.707 -0.1355

ATOM

14 C12 DRG

7.083 8.343 -2.233 0.1018

ATOM

15 N1 DRG

8.161 7.673 -1.494 -0.6116

ATOM

16 C13 DRG

9.480 8.318 -1.430 0.1185

ATOM

17 C14 DRG

7.944 6.493 -0.881 0.5249

ATOM

18 O2 DRG

8.811 5.998 -0.193 -0.5320

ATOM

19 C15 DRG

6.623 5.788 -1.051 -0.1110

ATOM

20 C16 DRG

5.695 6.153 0.111 -0.1083

ATOM

21 C17 DRG

4.378 5.387 -0.034 0.0742

ATOM

22 N2 DRG

4.647 3.944 -0.034 -0.4578

ATOM

23 C18 DRG

5.498 3.562 -1.168 0.0698

ATOM

24 C19 DRG

6.848 4.273 -1.057 -0.1011

ATOM

25 C20 DRG

3.468 3.220 -0.033 0.5151

ATOM

26 N3 DRG

3.535 1.890 -0.032 -0.5410

ATOM

27 C21 DRG

2.449 1.145 -0.032 0.2602

ATOM

28 C22 DRG

1.196 1.784 -0.031 -0.2219

ATOM

29 C23 DRG

-0.006 1.060 -0.030 -0.0221

ATOM

30 C24 DRG

-1.193 1.724 -0.035 -0.2093

ATOM

31 C25 DRG

-1.234 3.122 -0.030 0.1744

ATOM

32 C26 DRG

-0.072 3.862 -0.031 -0.1644

ATOM

33 C27 DRG

1.164 3.203 -0.032 0.2286

ATOM

34 N4 DRG

2.323 3.874 -0.032 -0.5576

ATOM

35 O3 DRG

-2.434 3.758 -0.029 -0.3105

ATOM

36 C28 DRG

-3.604 2.937 -0.028 0.0233

ATOM

37 C29 DRG

2.546 -0.359 -0.031 -0.1145

ATOM

38 H2 DRG

15.673 14.835 0.650 0.0685

ATOM

39 H3 DRG

15.761 14.773 -1.127 0.0647

ATOM

40 H4 DRG

14.832 16.063 -0.326 0.0655

ATOM

41 H5 DRG

12.659 15.607 0.650 0.1290

ATOM

42 H6 DRG

10.645 14.193 0.602 0.1302

ATOM

43 H7 DRG

12.877 11.091 -1.312 0.1270

ATOM

44 H8 DRG

14.884 12.516 -1.270 0.1244

ATOM

45 H9 DRG

11.403 9.903 -0.427 0.0657

ATOM

46 H10 DRG

10.968 10.577 -2.016 0.0651

ATOM

47 H11 DRG

8.637 10.486 -2.826 0.0653

ATOM

48 H12 DRG

8.188 11.510 -1.441 0.0762

ATOM

49 H13 DRG

6.208 10.312 -2.311 0.0802

ATOM

50 H14 DRG

6.606 9.749 -0.670 0.0699

ATOM

51 H15 DRG

7.328 8.367 -3.295 0.0718

ATOM

52 H16 DRG

6.148 7.802 -2.086 0.0895

ATOM

53 H17 DRG

10.126 7.762 -0.751 0.0966

ATOM

54 H18 DRG

9.925 8.340 -2.425 0.0707

ATOM

55 H19 DRG

6.165 6.092 -1.992 0.0924

ATOM

56 H20 DRG

5.496 7.225 0.095 0.0796

ATOM

57 H21 DRG

6.169 5.885 1.055 0.0835

ATOM

58 H22 DRG

3.897 5.667 -0.972 0.0565

ATOM

59 H23 DRG

3.720 5.635 0.799 0.0954

ATOM

60 H24 DRG

5.654 2.483 -1.159 0.1007

ATOM

61 H25 DRG

5.011 3.850 -2.100 0.0460

ATOM

62 H26 DRG

7.474 4.002 -1.907 0.0789

ATOM

63 H27 DRG

7.342 3.975 -0.132 0.0914

ATOM

64 H28 DRG

0.012 -0.020 -0.029 0.1412

ATOM

65 H29 DRG

-2.117 1.164 -0.039 0.1385

ATOM

66 H30 DRG

-0.114 4.941 -0.032 0.1455

ATOM

67 H31 DRG

-4.491 3.569 -0.028 0.1052

ATOM

68 H32 DRG

-3.606 2.307 -0.918 0.0597

ATOM

69 H33 DRG

-3.605 2.308 0.863 0.0599

ATOM

70 H34 DRG

2.569 -0.722 -1.058 0.0937

ATOM

71 H35 DRG

3.458 -0.664 0.483 0.0910

ATOM

72 H36 DRG

1.682 -0.779 0.484 0.0859

===================================================================
=================
0243918
ZINC11982148
IUPAC NAME: [4-[3-[(methyl-(3-thienylmethyl)amino)methyl]phenoxy]-1-piperidyl]-[4-(ptolyl)phenyl]methanone

ATOM

1 C1 DRG

-2.619 17.765 3.274 -0.1207

ATOM

2 C2 DRG

-2.752 16.448 2.553 -0.0740

ATOM

3 C3 DRG

-2.446 15.269 3.211 -0.1202

ATOM

4 C4 DRG

-2.566 14.060 2.556 -0.0997

ATOM

5 C5 DRG

-2.995 14.028 1.230 -0.0682

ATOM

6 C6 DRG

-3.295 15.219 0.571 -0.0991

ATOM

7 C7 DRG

-3.177 16.422 1.237 -0.1194

ATOM

8 C8 DRG

-3.125 12.732 0.521 -0.0083

ATOM

9 C9 DRG

-3.555 12.704 -0.806 -0.1171

ATOM

10 C10 DRG

-3.677 11.501 -1.464 -0.0551

ATOM

11 C11 DRG

-3.370 10.309 -0.804 -0.1391

ATOM

12 C12 DRG

-2.945 10.338 0.527 -0.1018

ATOM

13 C13 DRG

-2.819 11.542 1.182 -0.1198

ATOM

14 C14 DRG

-3.501 9.018 -1.509 0.5655

ATOM

15 O1 DRG

-4.365 8.871 -2.352 -0.5267

ATOM

16 N1 DRG

-2.663 8.003 -1.219 -0.6119

ATOM

17 C15 DRG

-1.642 8.151 -0.172 0.0760

ATOM

18 C16 DRG

-0.275 7.793 -0.763 -0.1305

ATOM

19 C17 DRG

-0.342 6.396 -1.383 0.0844

ATOM

20 C18 DRG

-1.373 6.386 -2.513 -0.1581

ATOM

21 C19 DRG

-2.753 6.727 -1.942 0.1145

ATOM

22 O2 DRG

0.941 6.046 -1.907 -0.3025

ATOM

23 C20 DRG

1.210 4.721 -2.047 0.1434

ATOM

24 C21 DRG

0.291 3.776 -1.614 -0.1811

ATOM

25 C22 DRG

0.564 2.430 -1.762 -0.0692

ATOM

26 C23 DRG

1.757 2.024 -2.331 -0.1349

ATOM

27 C24 DRG

2.675 2.964 -2.763 -0.1196

ATOM

28 C25 DRG

2.404 4.311 -2.622 -0.1349

ATOM

29 C26 DRG

3.972 2.518 -3.387 0.0490

ATOM

30 C27 DRG

3.538 3.688 -5.462 -0.0516

ATOM

31 C28 DRG

4.958 1.727 -5.452 0.0635

ATOM

32 C29 DRG

4.644 1.385 -6.886 -0.1889

ATOM

33 C30 DRG

4.086 0.162 -7.209 -0.1677

ATOM

34 C31 DRG

3.810 -0.112 -8.508 -0.1534

ATOM

35 S1 DRG

ATOM

36 C32 DRG

4.910 2.269 -7.878 -0.1558

ATOM

37 H1 DRG

-1.613 18.158 3.131 0.0741

ATOM

38 H2 DRG

-3.346 18.472 2.874 0.0694

ATOM

39 H3 DRG

-2.804 17.617 4.338 0.0692

ATOM

40 H4 DRG

-2.114 15.296 4.238 0.1266

ATOM

41 H5 DRG

-2.327 13.141 3.070 0.1263

ATOM

42 H6 DRG

-3.623 15.201 -0.458 0.1271

ATOM

43 H7 DRG

-3.414 17.345 0.729 0.1270

ATOM

44 H8 DRG

-3.792 13.625 -1.316 0.1353

ATOM

45 H9 DRG

-4.009 11.479 -2.492 0.1357

ATOM

46 H10 DRG

-2.712 9.417 1.040 0.1452

ATOM

47 H11 DRG

-2.487 11.566 2.210 0.1346

ATOM

48 H12 DRG

-1.869 7.481 0.657 0.0789

ATOM

49 H13 DRG

-1.629 9.182 0.182 0.1293

ATOM

50 H14 DRG

0.477 7.806 0.026 0.0908

ATOM

51 H15 DRG

-0.009 8.520 -1.531 0.0838

ATOM

52 H16 DRG

-0.632 5.674 -0.620 0.0804

4.358 1.378 -9.324 0.1216

ATOM

53 H17 DRG

-1.097 7.125 -3.265 0.0829

ATOM

54 H18 DRG

-1.404 5.396 -2.970 0.0806

ATOM

55 H19 DRG

-3.070 5.941 -1.257 0.0727

ATOM

56 H20 DRG

-3.473 6.818 -2.755 0.1040

ATOM

57 H21 DRG

-0.640 4.092 -1.166 0.1406

ATOM

58 H22 DRG

-0.153 1.694 -1.430 0.1385

ATOM

59 H23 DRG

1.971 0.971 -2.442 0.1328

ATOM

60 H24 DRG

3.121 5.045 -2.960 0.1386

ATOM

61 H25 DRG

4.746 3.257 -3.182 0.1391

ATOM

62 H26 DRG

4.266 1.556 -2.966 0.1378

ATOM

63 H27 DRG

4.381 4.353 -5.273 0.1240

ATOM

64 H28 DRG

3.411 3.559 -6.537 0.1206

ATOM

65 H29 DRG

2.632 4.121 -5.038 0.1223

ATOM

66 H30 DRG

5.814 2.400 -5.419 0.1373

ATOM

67 H31 DRG

5.192 0.814 -4.904 0.1347

ATOM

68 H32 DRG

3.868 -0.562 -6.438 0.1426

ATOM

69 H33 DRG

3.377 -1.003 -8.938 0.1968

ATOM

70 H34 DRG

5.343 3.256 -7.812 0.1959

ATOM

71 N2 DRG

3.772 2.366 -4.844 -0.3926

ATOM

72 H35 DRG

2.952 1.771 -5.008 0.4283

===================================================================
=================
0804996
ZINC12052477
IUPAC NAME: 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]-1-piperidyl]-2(2-thienyl)ethanone
ATOM

1 C1 DRG

17.413 -1.657 -6.710 -0.0764

ATOM

2 C2 DRG

16.664 -1.983 -5.596 -0.1611

ATOM

3 C3 DRG

15.809 -3.076 -5.630 0.1014

ATOM

4 C4 DRG

15.701 -3.834 -6.789 -0.1236

ATOM

5 C5 DRG

16.449 -3.500 -7.903 -0.0099

ATOM

6 C6 DRG

17.304 -2.412 -7.863 -0.1190

ATOM

7 Cl1 DRG

16.315 -4.446 -9.352 -0.0494

ATOM

8 N1 DRG

15.054 -3.410 -4.503 -0.4853

ATOM

9 C7 DRG

15.322 -2.482 -3.396 0.0201

ATOM

10 C8 DRG

14.538 -2.928 -2.159 0.0021

ATOM

11 C9 DRG

12.837 -3.892 -3.585 -0.0014

ATOM

12 C10 DRG

13.620 -3.447 -4.821 0.0262

ATOM

13 C11 DRG

12.311 -3.315 -1.292 0.0559

ATOM

14 C12 DRG

10.848 -3.105 -1.587 -0.2087

ATOM

15 C13 DRG

10.094 -4.138 -2.112 -0.0525

ATOM

16 C14 DRG

8.753 -3.947 -2.383 -0.1505

ATOM

17 C15 DRG

8.162 -2.718 -2.127 0.1739

ATOM

18 C16 DRG

8.922 -1.681 -1.605 -0.2114

ATOM

19 C17 DRG

10.262 -1.879 -1.331 -0.0480

ATOM

20 O1 DRG

6.843 -2.528 -2.393 -0.2980

ATOM

21 C18 DRG

6.330 -1.207 -2.216 0.0861

ATOM

22 C19 DRG

5.092 -1.018 -3.097 -0.1308

ATOM

23 C20 DRG

4.564 0.410 -2.931 0.1156

ATOM

24 N2 DRG

4.333 0.666 -1.503 -0.6210

ATOM

25 C21 DRG

5.433 0.434 -0.556 0.1090

ATOM

26 C22 DRG

5.949 -1.000 -0.748 -0.1638

ATOM

27 C23 DRG

3.136 1.109 -1.069 0.5178

ATOM

28 O2 DRG

2.238 1.301 -1.861 -0.5131

ATOM

29 C24 DRG

2.915 1.367 0.399 -0.0530

ATOM

30 C25 DRG

1.505 1.852 0.616 -0.1424

ATOM

31 C26 DRG

0.383 1.133 0.865 -0.1386

ATOM

32 C27 DRG

-0.818 1.799 1.027 -0.1588

ATOM

33 C28 DRG

-0.836 3.152 0.944 -0.1652

ATOM

34 S1 DRG

0.878 3.524 0.614 0.0479

ATOM

35 H1 DRG

18.081 -0.809 -6.682 0.1402

ATOM

36 H2 DRG

16.747 -1.389 -4.697 0.1334

ATOM

37 H3 DRG

15.034 -4.683 -6.821 0.1385

ATOM

38 H4 DRG

17.887 -2.153 -8.734 0.1408

ATOM

39 H5 DRG

15.010 -1.477 -3.681 0.0721

ATOM

40 H6 DRG

16.388 -2.482 -3.171 0.1308

ATOM

41 H7 DRG

14.713 -2.224 -1.345 0.1388

ATOM

42 H8 DRG

14.869 -3.922 -1.858 0.1419

ATOM

43 H9 DRG

13.148 -4.897 -3.300 0.1414

ATOM

44 H10 DRG

11.770 -3.892 -3.810 0.1377

ATOM

45 H11 DRG

13.289 -2.453 -5.123 0.0700

ATOM

46 H12 DRG

13.446 -4.150 -5.635 0.1279

ATOM

47 H13 DRG

12.608 -2.683 -0.456 0.1350

ATOM

48 H14 DRG

12.483 -4.361 -1.036 0.1374

ATOM

49 H15 DRG

10.554 -5.094 -2.312 0.1381

ATOM

50 H16 DRG

8.165 -4.754 -2.794 0.1440

ATOM

51 H17 DRG

8.466 -0.722 -1.409 0.1415

ATOM

52 H18 DRG

10.853 -1.073 -0.921 0.1333

ATOM

53 H19 DRG

7.091 -0.480 -2.500 0.0799

ATOM

54 H20 DRG

4.321 -1.728 -2.797 0.0843

ATOM

55 H21 DRG

5.358 -1.189 -4.140 0.0898

ATOM

56 H22 DRG

3.628 0.520 -3.478 0.1070

ATOM

57 H23 DRG

5.298 1.120 -3.315 0.0729

ATOM

58 H24 DRG

6.237 1.144 -0.750 0.0759

ATOM

59 H25 DRG

5.070 0.560 0.464 0.0975

ATOM

60 H26 DRG

5.170 -1.710 -0.471 0.0869

ATOM

61 H27 DRG

6.826 -1.157 -0.120 0.0836

ATOM

62 H28 DRG

3.617 2.125 0.745 0.1096

ATOM

63 H29 DRG

3.071 0.444 0.957 0.1158

ATOM

64 H30 DRG

0.426 0.056 0.931 0.1299

ATOM

65 H31 DRG

-1.727 1.249 1.222 0.1357

ATOM

66 H32 DRG

-1.671 3.828 1.046 0.1878

ATOM

67 N3 DRG

13.097 -2.938 -2.486 -0.3971

ATOM

68 H33 DRG

12.816 -1.998 -2.787 0.4236

===================================================================
=================
0699424
ZINC12338189
IUPAC NAME: [4-[3-[(methyl-phenethyl-amino)methyl]phenoxy]-1-piperidyl]-(4-pyrazol-1ylphenyl)methanone
ATOM

1 C1 DRG

-11.800 -2.225 1.927 -0.0517

ATOM

2 C2 DRG

-12.049 -2.158 4.335 -0.0020

ATOM

3 C3 DRG

-13.399 -1.441 4.264 -0.1007

ATOM

4 C4 DRG

-14.250 -1.855 5.436 -0.1083

ATOM

5 C5 DRG

-15.092 -2.947 5.328 -0.1101

ATOM

6 C6 DRG

-15.869 -3.330 6.405 -0.1142

ATOM

7 C7 DRG

-15.812 -2.616 7.587 -0.1044

ATOM

8 C8 DRG

-14.975 -1.521 7.694 -0.1140

ATOM

9 C9 DRG

-14.194 -1.141 6.618 -0.1102

ATOM

10 C10 DRG

-9.839 -2.231 3.348 0.0494

ATOM

11 C11 DRG

-8.966 -1.599 2.295 -0.1198

ATOM

12 C12 DRG

-8.799 -2.220 1.072 -0.1368

ATOM

13 C13 DRG

-7.999 -1.642 0.104 -0.0695

ATOM

14 C14 DRG

-7.369 -0.439 0.355 -0.1819

ATOM

15 C15 DRG

-7.531 0.185 1.583 0.1445

ATOM

16 C16 DRG

-8.335 -0.398 2.553 -0.1338

ATOM

17 O1 DRG

-6.909 1.366 1.835 -0.3022

ATOM

18 C17 DRG

-6.042 1.872 0.817 0.0855

ATOM

19 C18 DRG

-5.893 3.387 0.981 -0.1291

ATOM

20 C19 DRG

-4.991 3.930 -0.131 0.1151

ATOM

21 N1 DRG

-3.720 3.193 -0.112 -0.6138

ATOM

22 C20 DRG

-3.753 1.726 -0.178 0.0958

ATOM

23 C21 DRG

-4.669 1.207 0.940 -0.1614

ATOM

24 C22 DRG

-2.546 3.851 -0.040 0.5680

ATOM

25 O2 DRG

-2.533 5.057 0.114 -0.5227

ATOM

26 C23 DRG

-1.275 3.107 -0.149 -0.1516

ATOM

27 C24 DRG

-1.176 2.014 -1.013 -0.0674

ATOM

28 C25 DRG

0.010 1.319 -1.109 -0.1301

ATOM

29 C26 DRG

1.110 1.712 -0.355 0.1961

ATOM

30 C27 DRG

1.017 2.803 0.502 -0.1490

ATOM

31 C28 DRG

-0.167 3.499 0.607 -0.0305

ATOM

32 N2 DRG

2.314 1.008 -0.459 -0.3349

ATOM

33 C29 DRG

3.463 1.283 0.212 0.0522

ATOM

34 C30 DRG

4.387 0.370 -0.166 -0.2509

ATOM

35 C31 DRG

3.792 -0.484 -1.102 0.0648

ATOM

36 N3 DRG

2.552 -0.104 -1.278 -0.2892

ATOM

37 H1 DRG

-11.804 -3.315 1.913 0.1245

ATOM

38 H2 DRG

-12.822 -1.856 1.837 0.1230

ATOM

39 H3 DRG

-11.205 -1.852 1.093 0.1232

ATOM

40 H4 DRG

-12.209 -3.236 4.305 0.1336

ATOM

41 H5 DRG

-11.544 -1.891 5.263 0.1307

ATOM

42 H6 DRG

-13.240 -0.363 4.294 0.0942

ATOM

43 H7 DRG

-13.904 -1.708 3.336 0.0950

ATOM

44 H8 DRG

-15.139 -3.502 4.403 0.1237

ATOM

45 H9 DRG

-16.523 -4.185 6.321 0.1293

ATOM

46 H10 DRG

-16.422 -2.913 8.427 0.1295

ATOM

47 H11 DRG

-14.931 -0.963 8.617 0.1293

ATOM

48 H12 DRG

-13.540 -0.286 6.702 0.1241

ATOM

49 H13 DRG

-9.815 -3.315 3.236 0.1399

ATOM

50 H14 DRG

-9.471 -1.960 4.337 0.1364

ATOM

51 H15 DRG

-9.293 -3.159 0.872 0.1329

ATOM

52 H16 DRG

-7.870 -2.130 -0.851 0.1386

ATOM

53 H17 DRG

-6.747 0.015 -0.403 0.1407

ATOM

54 H18 DRG

-8.467 0.088 3.509 0.1387

ATOM

55 H19 DRG

-6.466 1.653 -0.163 0.0804

ATOM

56 H20 DRG

-5.446 3.605 1.951 0.0837

ATOM

57 H21 DRG

-6.874 3.858 0.918 0.0897

ATOM

58 H22 DRG

-4.801 4.990 0.038 0.1085

ATOM

59 H23 DRG

-5.478 3.793 -1.096 0.0753

ATOM

60 H24 DRG

-4.142 1.413 -1.147 0.0770

ATOM

61 H25 DRG

-2.747 1.331 -0.041 0.1091

ATOM

62 H26 DRG

-4.234 1.446 1.911 0.0852

ATOM

63 H27 DRG

-4.779 0.126 0.847 0.0826

ATOM

64 H28 DRG

-2.029 1.711 -1.602 0.1411

ATOM

65 H29 DRG

0.087 0.472 -1.775 0.1460

ATOM

66 H30 DRG

1.873 3.105 1.087 0.1403

ATOM

67 H31 DRG

-0.239 4.346 1.273 0.1445

ATOM

68 H32 DRG

3.611 2.085 0.920 0.1815

ATOM

69 H33 DRG

5.405 0.313 0.188 0.1593

ATOM

70 H34 DRG

4.273 -1.316 -1.595 0.1941

ATOM

71 N4 DRG

-11.219 -1.725 3.191 -0.3956

ATOM

72 H35 DRG

-11.196 -0.698 3.165 0.4287

===================================================================
=================
0504216
ZINC12470734
IUPAC NAME: 1-[1-[4-[(2,4-dimethylbenzoyl)amino]phenyl]-4-piperidyl]-N,N-diethylpiperidine-4-carboxamide
ATOM

1 C1 DRG

3.338 1.016 1.896 -0.1685

ATOM

2 C2 DRG

3.020 2.508 1.781 0.1079

ATOM

3 N1 DRG

2.148 2.909 2.888 -0.6062

ATOM

4 C3 DRG

2.731 3.380 4.146 0.0906

ATOM

5 C4 DRG

3.063 4.869 4.028 -0.1760

ATOM

6 C5 DRG

0.809 2.843 2.748 0.5169

ATOM

7 O1 DRG

0.327 2.362 1.745 -0.5257

ATOM

8 C6 DRG

-0.089 3.369 3.838 -0.1226

ATOM

9 C7 DRG

-0.086 2.394 5.018 -0.1459

ATOM

10 C8 DRG

-1.047 2.901 6.095 -0.0073

ATOM

11 C9 DRG

-2.435 3.984 4.430 -0.0022

ATOM

12 C10 DRG

-1.517 3.508 3.302 -0.1284

ATOM

13 C11 DRG

-3.374 3.368 6.575 0.0269

ATOM

14 C12 DRG

-3.044 4.755 7.136 -0.1354

ATOM

15 C13 DRG

-4.025 5.091 8.261 0.0571

ATOM

16 N2 DRG

-3.923 4.078 9.320 -0.4860

ATOM

17 C14 DRG

-4.281 2.746 8.816 0.0510

ATOM

18 C15 DRG

-3.308 2.340 7.707 -0.1409

ATOM

19 C16 DRG

-4.710 4.424 10.423 0.0804

ATOM

20 C17 DRG

-5.679 3.545 10.889 -0.1441

ATOM

21 C18 DRG

-6.452 3.885 11.982 -0.0917

ATOM

22 C19 DRG

-6.269 5.111 12.607 0.1390

ATOM

23 C20 DRG

-5.305 5.993 12.137 -0.1194

ATOM

24 C21 DRG

-4.528 5.651 11.049 -0.1123

ATOM

25 N3 DRG

-7.057 5.459 13.711 -0.6745

ATOM

26 C22 DRG

-7.436 4.513 14.593 0.5645

ATOM

27 O2 DRG

-7.030 3.373 14.474 -0.5111

ATOM

28 C23 DRG

-8.345 4.861 15.705 -0.1582

ATOM

29 C24 DRG

-8.794 6.174 15.859 -0.0756

ATOM

30 C25 DRG

-9.643 6.492 16.899 -0.1361

ATOM

31 C26 DRG

-10.049 5.513 17.789 -0.0443

ATOM

32 C27 DRG

-9.608 4.210 17.642 -0.1330

ATOM

33 C28 DRG

-8.763 3.877 16.603 -0.0106

ATOM

34 C29 DRG

-8.289 2.456 16.441 -0.1273

ATOM

35 C30 DRG

-10.976 5.867 18.923 -0.1245

ATOM

36 H1 DRG

2.412 0.443 1.854 0.0589

ATOM

37 H2 DRG

3.987 0.718 1.073 0.0722

ATOM

38 H3 DRG

3.841 0.824 2.844 0.0564

ATOM

39 H4 DRG

3.947 3.081 1.823 0.0824

ATOM

40 H5 DRG

2.517 2.701 0.834 0.0861

ATOM

41 H6 DRG

2.017 3.231 4.956 0.0831

ATOM

42 H7 DRG

3.642 2.820 4.357 0.0868

ATOM

43 H8 DRG

3.497 5.220 4.965 0.0739

ATOM

44 H9 DRG

3.777 5.019 3.218 0.0657

ATOM

45 H10 DRG

2.152 5.429 3.817 0.0560

ATOM

46 H11 DRG

0.272 4.343 4.169 0.1123

ATOM

47 H12 DRG

-0.409 1.410 4.678 0.0967

ATOM

48 H13 DRG

0.921 2.325 5.431 0.1217

ATOM

49 H14 DRG

-0.716 3.879 6.446 0.1346

ATOM

50 H15 DRG

-1.059 2.201 6.931 0.1376

ATOM

51 H16 DRG

-2.097 4.956 4.788 0.1322

ATOM

52 H17 DRG

-3.455 4.069 4.055 0.1332

ATOM

53 H18 DRG

-1.532 4.234 2.490 0.1168

ATOM

54 H19 DRG

-1.862 2.542 2.934 0.1001

ATOM

55 H20 DRG

-4.377 3.376 6.148 0.1358

ATOM

56 H21 DRG

-2.027 4.757 7.527 0.0969

ATOM

57 H22 DRG

-3.132 5.498 6.343 0.0952

ATOM

58 H23 DRG

-5.041 5.102 7.866 0.0552

ATOM

59 H24 DRG

-3.784 6.071 8.672 0.1024

ATOM

60 H25 DRG

-5.296 2.768 8.418 0.0579

ATOM

61 H26 DRG

-4.226 2.023 9.630 0.1047

ATOM

62 H27 DRG

-3.583 1.357 7.323 0.0964

ATOM

63 H28 DRG

-2.295 2.304 8.107 0.0991

ATOM

64 H29 DRG

-5.824 2.593 10.401 0.1293

ATOM

65 H30 DRG

-7.201 3.199 12.347 0.1373

ATOM

66 H31 DRG

-5.162 6.947 12.624 0.1316

ATOM

67 H32 DRG

-3.777 6.337 10.684 0.1296

ATOM

68 H33 DRG

-7.331 6.380 13.841 0.4111

ATOM

69 H34 DRG

-8.478 6.939 15.165 0.1245

ATOM

70 H35 DRG

-9.991 7.507 17.019 0.1313

ATOM

71 H36 DRG

-9.929 3.450 18.339 0.1325

ATOM

72 H37 DRG

-7.307 2.346 16.901 0.0764

ATOM

73 H38 DRG

-8.994 1.780 16.924 0.0614

ATOM

74 H39 DRG

-8.222 2.214 15.380 0.0973

ATOM

75 H40 DRG

-12.009 5.746 18.599 0.0786

ATOM

76 H41 DRG

-10.781 5.210 19.771 0.0725

ATOM

77 H42 DRG

-10.807 6.903 19.220 0.0724

ATOM

78 N4 DRG

-2.408 2.989 5.523 -0.3913

ATOM

79 H43 DRG

-2.670 2.071 5.145 0.4286

===================================================================
=================
0903068
ZINC13810242
IUPAC NAME: [2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-thiazolidin-5ylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
ATOM

1 C1 DRG

10.448 -1.203 0.590 0.0314

ATOM

2 O1 DRG

9.484 -0.149 0.634 -0.3907

ATOM

3 C2 DRG

8.580 -0.142 -0.473 0.0684

ATOM

4 C3 DRG

7.598 1.022 -0.322 -0.1324

ATOM

5 C4 DRG

6.631 1.030 -1.507 0.0858

ATOM

6 N1 DRG

5.690 2.144 -1.362 -0.5192

ATOM

7 C5 DRG

4.554 1.951 -0.714 0.5465

ATOM

8 O2 DRG

4.268 0.870 -0.233 -0.4514

ATOM

9 C6 DRG

3.650 3.113 -0.602 -0.2410

ATOM

10 C7 DRG

2.436 3.210 -0.003 0.0948

ATOM

11 C8 DRG

1.775 4.517 0.108 -0.0602

ATOM

12 C9 DRG

0.396 4.588 0.343 -0.0964

ATOM

13 C10 DRG

-0.222 5.815 0.446 -0.0844

ATOM

14 C11 DRG

0.519 6.983 0.319 0.0869

ATOM

15 C12 DRG

1.893 6.920 0.085 0.1361

ATOM

16 C13 DRG

2.522 5.695 -0.014 -0.1735

ATOM

17 O3 DRG

2.614 8.066 -0.039 -0.3012

ATOM

18 C14 DRG

4.016 7.928 -0.278 0.0195

ATOM

19 O4 DRG

-0.096 8.190 0.422 -0.2854

ATOM

20 C15 DRG

-0.479 8.805 -0.716 0.5061

ATOM

21 O5 DRG

-0.188 8.324 -1.795 -0.4975

ATOM

22 C16 DRG

-1.219 10.012 -0.654 -0.2235

ATOM

23 C17 DRG

-1.602 10.629 -1.794 0.0315

ATOM

24 C18 DRG

-2.370 11.880 -1.730 -0.1327

ATOM

25 C19 DRG

-2.710 12.433 -0.490 -0.0475

ATOM

26 C20 DRG

-3.425 13.608 -0.436 -0.2148

ATOM

27 C21 DRG

-3.818 14.240 -1.610 0.1513

ATOM

28 C22 DRG

-3.487 13.692 -2.844 -0.1577

ATOM

29 C23 DRG

-2.768 12.521 -2.910 -0.0431

ATOM

30 O6 DRG

-4.527 15.396 -1.551 -0.3127

ATOM

31 C24 DRG

-4.833 15.904 -0.251 0.0239

ATOM

32 S1 DRG

ATOM

33 C25 DRG

ATOM

34 S2 DRG

7.412 3.788 -2.759 -0.3238

ATOM

35 H1 DRG

9.936 -2.165 0.587 0.0428

ATOM

36 H2 DRG

11.049 -1.108 -0.315 0.0440

ATOM

37 H3 DRG

11.096 -1.140 1.464 0.0884

ATOM

38 H4 DRG

8.029 -1.082 -0.498 0.0540

ATOM

39 H5 DRG

9.142 -0.025 -1.400 0.0579

ATOM

40 H6 DRG

8.150 1.962 -0.296 0.0839

ATOM

41 H7 DRG

7.036 0.905 0.605 0.0779

ATOM

42 H8 DRG

6.079 0.090 -1.532 0.1083

ATOM

43 H9 DRG

7.193 1.147 -2.434 0.1167

ATOM

44 H10 DRG

1.956 2.327 0.392 0.1711

ATOM

45 H11 DRG

-0.183 3.682 0.442 0.1481

ATOM

46 H12 DRG

-1.285 5.869 0.627 0.1497

ATOM

47 H13 DRG

3.586 5.645 -0.190 0.1461

ATOM

48 H14 DRG

4.174 7.380 -1.207 0.0610

ATOM

49 H15 DRG

4.470 8.916 -0.356 0.1104

ATOM

50 H16 DRG

4.473 7.382 0.548 0.0611

ATOM

51 H17 DRG

-1.477 10.440 0.303 0.1425

ATOM

52 H18 DRG

-1.344 10.201 -2.752 0.1407

ATOM

53 H19 DRG

-2.409 11.941 0.423 0.1348

1
1

4.594 4.356 -1.473 0.0682

6.003 3.344 -1.893 0.2648

ATOM

54 H20 DRG

-3.684 14.038 0.521 0.1350

ATOM

55 H21 DRG

-3.795 14.187 -3.754 0.1382

ATOM

56 H22 DRG

-2.512 12.096 -3.869 0.1389

ATOM

57 H23 DRG

-5.402 16.829 -0.347 0.1041

ATOM

58 H24 DRG

-5.424 15.170 0.296 0.0591

ATOM

59 H25 DRG

-3.907 16.101 0.289 0.0592

===================================================================
=================
0841545
ZINC14881392
IUPAC NAME: 4-methyl-N-[2-[7-[[5-(1-piperidylmethyl)-2-thienyl]methyl]-5,6,8,9tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]benzamide
ATOM

1 C1 DRG

-7.982 -13.366 -12.136 -0.1264

ATOM

2 C2 DRG

-7.285 -13.084 -10.830 -0.0482

ATOM

3 C3 DRG

-6.107 -13.740 -10.523 -0.1272

ATOM

4 C4 DRG

-5.463 -13.486 -9.329 -0.0511

ATOM

5 C5 DRG

-6.004 -12.565 -8.431 -0.1537

ATOM

6 C6 DRG

-7.196 -11.910 -8.745 -0.0818

ATOM

7 C7 DRG

-7.826 -12.169 -9.944 -0.1294

ATOM

8 C8 DRG

-5.320 -12.288 -7.149 0.5670

ATOM

9 O1 DRG

-4.285 -12.864 -6.876 -0.5301

ATOM

10 N1 DRG

-5.845 -11.398 -6.284 -0.7334

ATOM

11 C9 DRG

-5.168 -11.124 -5.014 0.1279

ATOM

12 C10 DRG

-5.965 -10.084 -4.225 -0.0547

ATOM

13 C11 DRG

-5.268 -9.802 -2.919 0.2152

ATOM

14 N2 DRG

-5.459 -10.427 -1.786 -0.2648

ATOM

15 N3 DRG

-4.690 -9.930 -0.881 -0.2452

ATOM

16 C12 DRG

-3.972 -8.975 -1.396 0.1386

ATOM

17 N4 DRG

-4.330 -8.857 -2.698 -0.4866

ATOM

18 C13 DRG

-3.799 -7.883 -3.652 0.0847

ATOM

19 C14 DRG

-2.373 -7.502 -3.240 -0.0251

ATOM

20 C15 DRG

-3.131 -6.673 -1.081 -0.0159

ATOM

21 C16 DRG

-2.916 -8.145 -0.714 -0.0454

ATOM

22 C17 DRG

-1.054 -5.876 -2.028 0.0872

ATOM

23 C18 DRG

-1.137 -4.569 -1.283 -0.2210

ATOM

24 C19 DRG

-1.193 -4.350 0.054 -0.1037

ATOM

25 C20 DRG

-1.266 -3.050 0.517 -0.1082

ATOM

26 C21 DRG

-1.281 -2.032 -0.378 -0.2090

ATOM

27 S1 DRG

ATOM

28 C22 DRG

-1.356 -0.548 -0.127 0.0882

ATOM

29 C23 DRG

-0.018 1.464 0.010 -0.0029

ATOM

30 C24 DRG

1.417 1.995 -0.001 -0.1478

ATOM

31 C25 DRG

2.160 1.469 1.231 -0.1412

ATOM

32 C26 DRG

2.125 -0.061 1.224 -0.1461

ATOM

33 C27 DRG

0.669 -0.533 1.199 -0.0067

ATOM

34 H1 DRG

-8.686 -14.187 -12.002 0.0803

ATOM

35 H2 DRG

-8.520 -12.476 -12.461 0.0723

ATOM

36 H3 DRG

-7.244 -13.640 -12.890 0.0735

ATOM

37 H4 DRG

-5.689 -14.453 -11.219 0.1341

ATOM

38 H5 DRG

-4.543 -13.999 -9.090 0.1372

ATOM

39 H6 DRG

-7.622 -11.199 -8.052 0.1232

ATOM

40 H7 DRG

-8.747 -11.660 -10.190 0.1315

ATOM

41 H8 DRG

-6.671 -10.939 -6.502 0.4036

-1.196 -2.907 -1.932 0.1498

ATOM

42 H9 DRG

-4.167 -10.741 -5.212 0.0653

ATOM

43 H10 DRG

-5.096 -12.044 -4.434 0.0835

ATOM

44 H11 DRG

-6.966 -10.467 -4.027 0.1210

ATOM

45 H12 DRG

-6.036 -9.164 -4.805 0.0948

ATOM

46 H13 DRG

-4.428 -6.993 -3.652 0.1110

ATOM

47 H14 DRG

-3.785 -8.320 -4.650 0.1457

ATOM

48 H15 DRG

-1.800 -7.232 -4.127 0.1618

ATOM

49 H16 DRG

-1.899 -8.352 -2.749 0.1540

ATOM

50 H17 DRG

-2.758 -6.040 -0.275 0.1453

ATOM

51 H18 DRG

-4.195 -6.487 -1.225 0.1355

ATOM

52 H19 DRG

-2.996 -8.267 0.366 0.1495

ATOM

53 H20 DRG

-1.929 -8.464 -1.047 0.1125

ATOM

54 H21 DRG

-0.514 -5.728 -2.963 0.1513

ATOM

55 H22 DRG

-0.527 -6.610 -1.416 0.1610

ATOM

56 H23 DRG

-1.179 -5.179 0.746 0.1597

ATOM

57 H24 DRG

-1.312 -2.848 1.577 0.1589

ATOM

58 H25 DRG

-1.911 -0.363 0.792 0.1572

ATOM

59 H26 DRG

-1.864 -0.064 -0.962 0.1469

ATOM

60 H27 DRG

-0.545 1.825 -0.873 0.1316

ATOM

61 H28 DRG

-0.528 1.816 0.907 0.1359

ATOM

62 H29 DRG

1.924 1.656 -0.904 0.0880

ATOM

63 H30 DRG

1.402 3.085 0.021 0.1177

ATOM

64 H31 DRG

1.676 1.841 2.134 0.0847

ATOM

65 H32 DRG

3.195 1.810 1.204 0.0979

ATOM

66 H33 DRG

2.615 -0.441 2.120 0.1145

ATOM

67 H34 DRG

2.643 -0.433 0.340 0.0864

ATOM

68 H35 DRG

0.155 -0.172 2.090 0.1347

ATOM

69 H36 DRG

0.640 -1.622 1.179 0.1225

ATOM

70 N5 DRG

-2.422 -6.332 -2.334 -0.4002

ATOM

71 H37 DRG

-2.928 -5.572 -2.804 0.4325

ATOM

72 N6 DRG

0.017 -0.014 -0.022 -0.3951

ATOM

73 H38 DRG

0.556 -0.316 -0.842 0.4256

===================================================================
=================
0211513
ZINC14956961
IUPAC NAME: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenyl-1piperidyl)ethyl]pyrazole-4-carboxamide
ATOM

1 C1 DRG

1.019 3.256 8.940 -0.1089

ATOM

2 C2 DRG

-0.282 3.939 8.606 0.2080

ATOM

3 C3 DRG

-0.843 4.060 7.351 -0.3101

ATOM

4 C4 DRG

-2.059 4.764 7.502 0.0866

ATOM

5 N1 DRG

-2.208 5.049 8.766 -0.2406

ATOM

6 N2 DRG

-1.110 4.549 9.476 -0.2980

ATOM

7 C5 DRG

-0.911 4.657 10.852 0.5488

ATOM

8 N3 DRG

0.177 4.128 11.389 -0.5385

ATOM

9 C6 DRG

0.406 4.213 12.691 0.1828

ATOM

10 C7 DRG

-0.514 4.857 13.498 -0.2339

ATOM

11 C8 DRG

-1.656 5.401 12.903 0.2624

ATOM

12 N4 DRG

-1.816 5.281 11.586 -0.4775

ATOM

13 C9 DRG

-2.672 6.100 13.724 -0.1144

ATOM

14 C10 DRG

-2.497 6.222 15.101 -0.0451

ATOM

15 C11 DRG

-3.446 6.874 15.861 -0.1639

ATOM

16 C12 DRG

-4.573 7.408 15.261 -0.0484

ATOM

17 C13 DRG

-4.757 7.294 13.896 -0.2212

ATOM

18 C14 DRG

-3.809 6.647 13.119 0.1789

ATOM

19 O1 DRG

-3.986 6.538 11.778 -0.2704

ATOM

20 C15 DRG

-5.171 7.121 11.231 0.0220

ATOM

21 C16 DRG

-0.281 3.544 6.089 0.6118

ATOM

22 O2 DRG

0.780 2.951 6.093 -0.5285

ATOM

23 N5 DRG

-0.945 3.730 4.930 -0.7325

ATOM

24 C17 DRG

-0.387 3.218 3.676 0.0986

ATOM

25 C18 DRG

-1.329 3.562 2.521 -0.0181

ATOM

26 C19 DRG

-0.731 1.580 1.266 -0.0078

ATOM

27 C20 DRG

-0.013 1.086 0.008 -0.1407

ATOM

28 C21 DRG

-0.755 1.594 -1.231 -0.0535

ATOM

29 C22 DRG

-0.823 3.123 -1.184 -0.1414

ATOM

30 C23 DRG

-1.519 3.558 0.108 0.0006

ATOM

31 C24 DRG

-0.019 1.159 -2.472 -0.0979

ATOM

32 C25 DRG

1.286 1.566 -2.681 -0.1163

ATOM

33 C26 DRG

1.962 1.164 -3.817 -0.1145

ATOM

34 C27 DRG

1.331 0.363 -4.750 -0.1097

ATOM

35 C28 DRG

0.025 -0.041 -4.544 -0.1129

ATOM

36 C29 DRG

-0.650 0.358 -3.405 -0.1098

ATOM

37 H1 DRG

1.834 3.978 8.882 0.0917

ATOM

38 H2 DRG

0.966 2.849 9.950 0.1049

ATOM

39 H3 DRG

1.198 2.448 8.231 0.1000

ATOM

40 H4 DRG

-2.746 5.022 6.709 0.1965

ATOM

41 H5 DRG

1.299 3.781 13.117 0.1870

ATOM

42 H6 DRG

-0.354 4.936 14.564 0.1606

ATOM

43 H7 DRG

-1.619 5.806 15.573 0.1376

ATOM

44 H8 DRG

-3.309 6.968 16.928 0.1345

ATOM

45 H9 DRG

-5.312 7.918 15.862 0.1325

ATOM

46 H10 DRG

-5.638 7.714 13.434 0.1355

ATOM

47 H11 DRG

-6.047 6.653 11.680 0.0547

ATOM

48 H12 DRG

-5.181 8.190 11.442 0.0547

ATOM

49 H13 DRG

-5.189 6.964 10.152 0.1017

ATOM

50 H14 DRG

-1.791 4.204 4.927 0.4065

ATOM

51 H15 DRG

-0.274 2.136 3.744 0.0895

ATOM

52 H16 DRG

0.587 3.675 3.499 0.0892

ATOM

53 H17 DRG

-1.442 4.644 2.453 0.1374

ATOM

54 H18 DRG

-2.303 3.105 2.699 0.1391

ATOM

55 H19 DRG

-1.748 1.190 1.280 0.1335

ATOM

56 H20 DRG

-0.196 1.232 2.150 0.1332

ATOM

57 H21 DRG

0.002 -0.004 0.002 0.1151

ATOM

58 H22 DRG

1.010 1.464 0.000 0.0910

ATOM

59 H23 DRG

-1.765 1.184 -1.244 0.0957

ATOM

60 H24 DRG

0.186 3.533 -1.211 0.0907

ATOM

61 H25 DRG

-1.387 3.488 -2.043 0.1152

ATOM

62 H26 DRG

-1.556 4.647 0.151 0.1314

ATOM

63 H27 DRG

-2.533 3.159 0.127 0.1327

ATOM

64 H28 DRG

1.777 2.196 -1.954 0.1181

ATOM

65 H29 DRG

2.983 1.479 -3.978 0.1265

ATOM

66 H30 DRG

1.858 0.051 -5.639 0.1276

ATOM

67 H31 DRG

-0.468 -0.667 -5.273 0.1278

ATOM

68 H32 DRG

-1.671 0.043 -3.244 0.1235

ATOM

69 N6 DRG

-0.742 3.059 1.262 -0.3908

ATOM

70 H33 DRG

0.224 3.399 1.186 0.4293

===================================================================
=================
0769423
ZINC14959657
IUPAC NAME: (3R)-2-methyl-N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1yl)methyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
ATOM

1 C1 DRG

8.152 11.714 -3.794 -0.0570

ATOM

2 C2 DRG

10.483 11.848 -4.427 0.0525

ATOM

3 C3 DRG

11.629 11.113 -5.070 -0.1370

ATOM

4 C4 DRG

12.761 11.834 -5.422 -0.0905

ATOM

5 C5 DRG

13.839 11.200 -6.007 -0.1002

ATOM

6 C6 DRG

13.790 9.839 -6.244 -0.0893

ATOM

7 C7 DRG

12.664 9.120 -5.897 -0.1018

ATOM

8 C8 DRG

11.581 9.757 -5.310 -0.0924

ATOM

9 C9 DRG

10.371 8.933 -4.951 -0.0929

ATOM

10 C10 DRG

9.490 9.701 -3.965 0.0172

ATOM

11 H1 DRG

9.994 9.771 -3.001 0.1600

ATOM

12 C11 DRG

8.174 8.986 -3.798 0.5091

ATOM

13 O1 DRG

7.261 9.210 -4.563 -0.5144

ATOM

14 N1 DRG

8.013 8.097 -2.798 -0.7038

ATOM

15 C12 DRG

6.733 7.401 -2.636 0.1185

ATOM

16 C13 DRG

6.815 6.455 -1.436 -0.1366

ATOM

17 C14 DRG

5.479 5.729 -1.267 0.0604

ATOM

18 O2 DRG

5.556 4.846 -0.146 -0.3057

ATOM

19 C15 DRG

4.445 4.120 0.144 0.1653

ATOM

20 C16 DRG

4.449 3.242 1.219 -0.1463

ATOM

21 C17 DRG

3.319 2.505 1.511 -0.0538

ATOM

22 C18 DRG

2.183 2.640 0.734 -0.1930

ATOM

23 C19 DRG

2.178 3.510 -0.341 -0.0498

ATOM

24 C20 DRG

3.304 4.254 -0.634 -0.2079

ATOM

25 C21 DRG

0.951 1.834 1.056 0.0513

ATOM

26 C22 DRG

-0.253 3.903 1.436 0.0013

ATOM

27 C23 DRG

-1.375 4.501 2.288 -0.1143

ATOM

28 C24 DRG

-1.008 4.413 3.743 -0.0452

ATOM

29 C25 DRG

-0.058 3.624 4.187 -0.1891

ATOM

30 C26 DRG

0.766 2.745 3.291 0.0369

ATOM

31 C27 DRG

-1.751 5.245 4.713 -0.0850

ATOM

32 C28 DRG

-3.113 5.029 4.924 -0.1011

ATOM

33 C29 DRG

-3.800 5.807 5.834 -0.1144

ATOM

34 C30 DRG

-3.142 6.805 6.530 -0.1019

ATOM

35 C31 DRG

-1.793 7.028 6.322 -0.1157

ATOM

36 C32 DRG

-1.094 6.254 5.418 -0.1014

ATOM

37 H2 DRG

8.340 11.687 -2.721 0.1216

ATOM

38 H3 DRG

8.079 12.750 -4.125 0.1319

ATOM

39 H4 DRG

7.217 11.197 -4.012 0.1363

ATOM

40 H5 DRG

10.722 12.044 -3.382 0.1417

ATOM

41 H6 DRG

10.326 12.795 -4.944 0.1453

ATOM

42 H7 DRG

12.800 12.898 -5.238 0.1372

ATOM

43 H8 DRG

14.718 11.766 -6.278 0.1402

ATOM

44 H9 DRG

14.632 9.339 -6.700 0.1394

ATOM

45 H10 DRG

12.626 8.057 -6.083 0.1359

ATOM

46 H11 DRG

10.693 7.997 -4.494 0.1262

ATOM

47 H12 DRG

9.800 8.716 -5.853 0.1113

ATOM

48 H13 DRG

8.743 7.917 -2.186 0.4131

ATOM

49 H14 DRG

6.515 6.827 -3.537 0.0853

ATOM

50 H15 DRG

5.942 8.132 -2.470 0.0840

ATOM

51 H16 DRG

7.034 7.029 -0.535 0.0888

ATOM

52 H17 DRG

7.607 5.725 -1.603 0.0902

ATOM

53 H18 DRG

5.261 5.155 -2.168 0.0741

ATOM

54 H19 DRG

4.688 6.459 -1.100 0.0725

ATOM

55 H20 DRG

5.336 3.136 1.826 0.1446

ATOM

56 H21 DRG

3.322 1.821 2.348 0.1407

ATOM

57 H22 DRG

1.291 3.610 -0.949 0.1348

ATOM

58 H23 DRG

3.298 4.937 -1.471 0.1389

ATOM

59 H24 DRG

1.244 0.888 1.512 0.1381

ATOM

60 H25 DRG

0.396 1.638 0.138 0.1369

ATOM

61 H26 DRG

0.617 4.559 1.462 0.1309

ATOM

62 H27 DRG

-0.597 3.786 0.408 0.1334

ATOM

63 H28 DRG

-1.521 5.546 2.014 0.1228

ATOM

64 H29 DRG

-2.298 3.949 2.112 0.1071

ATOM

65 H30 DRG

0.143 3.610 5.248 0.1499

ATOM

66 H31 DRG

0.886 1.767 3.756 0.1395

ATOM

67 H32 DRG

1.747 3.197 3.143 0.1382

ATOM

68 H33 DRG

-3.629 4.253 4.378 0.1235

ATOM

69 H34 DRG

-4.853 5.638 6.001 0.1308

ATOM

70 H35 DRG

-3.684 7.413 7.239 0.1303

ATOM

71 H36 DRG

-1.285 7.809 6.869 0.1298

ATOM

72 H37 DRG

-0.040 6.429 5.257 0.1229

ATOM

73 N2 DRG

9.251 11.047 -4.526 -0.3790

ATOM

74 H38 DRG

8.988 10.957 -5.514 0.4397

ATOM

75 N3 DRG

0.082 2.577 1.995 -0.3939

ATOM

76 H39 DRG

-0.785 2.046 2.141 0.4331

===================================================================
=================
0239835
ZINC14994048
IUPAC NAME: ethyl 4-[1-[4-[2-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-4-piperidyl]piperazine-1-carboxylate
ATOM

1 C1 DRG

15.256 -4.651 -10.546 -0.1561

ATOM

2 C2 DRG

14.898 -3.172 -10.705 0.0818

ATOM

3 O1 DRG

13.562 -2.939 -10.188 -0.3670

ATOM

4 C3 DRG

13.092 -1.679 -10.254 0.6567

ATOM

5 O2 DRG

13.780 -0.799 -10.731 -0.5465

ATOM

6 N1 DRG

11.858 -1.395 -9.791 -0.6155

ATOM

7 C4 DRG

11.326 -0.025 -9.854 0.1051

ATOM

8 C5 DRG

10.809 0.360 -8.463 -0.0194

ATOM

9 C6 DRG

10.505 -1.965 -7.845 -0.0214

ATOM

10 C7 DRG

11.009 -2.446 -9.210 0.0906

ATOM

11 C8 DRG

9.208 -0.239 -6.749 0.0275

ATOM

12 C9 DRG

8.223 -1.321 -6.298 -0.1398

ATOM

13 C10 DRG

7.507 -0.854 -5.028 0.0519

ATOM

14 N2 DRG

6.793 0.400 -5.300 -0.4881

ATOM

15 C11 DRG

7.724 1.467 -5.690 0.0581

ATOM

16 C12 DRG

8.446 1.069 -6.979 -0.1402

ATOM

17 C13 DRG

6.022 0.785 -4.201 0.0973

ATOM

18 C14 DRG

5.266 1.950 -4.255 -0.1309

ATOM

19 C15 DRG

4.505 2.328 -3.167 -0.0747

ATOM

20 C16 DRG

4.495 1.549 -2.024 -0.0785

ATOM

21 C17 DRG

5.250 0.392 -1.965 -0.0769

ATOM

22 C18 DRG

6.009 0.005 -3.052 -0.1642

ATOM

23 C19 DRG

3.663 1.965 -0.838 -0.0955

ATOM

24 C20 DRG

2.285 1.367 -0.956 0.5386

ATOM

25 O3 DRG

2.006 0.670 -1.909 -0.5162

ATOM

26 N3 DRG

1.363 1.605 -0.002 -0.6093

ATOM

27 C21 DRG

1.567 2.428 1.204 0.0953

ATOM

28 C22 DRG

0.525 1.903 2.223 -0.1328

ATOM

29 C23 DRG

-0.684 1.594 1.301 -0.1195

ATOM

30 C24 DRG

-0.013 1.086 0.008 0.1479

ATOM

31 H1 DRG

0.002 -0.004 0.002 0.1154

ATOM

32 C25 DRG

-0.761 1.595 -1.197 0.4515

ATOM

33 O4 DRG

-0.207 2.314 -1.993 -0.4895

ATOM

34 O5 DRG

-2.045 1.248 -1.385 -0.3577

ATOM

35 C26 DRG

-2.703 1.775 -2.567 0.0368

ATOM

36 H2 DRG

15.223 -4.921 -9.490 0.0683

ATOM

37 H3 DRG

14.541 -5.260 -11.099 0.0696

ATOM

38 H4 DRG

16.259 -4.826 -10.934 0.0905

ATOM

39 H5 DRG

14.931 -2.902 -11.761 0.0774

ATOM

40 H6 DRG

15.613 -2.564 -10.152 0.0764

ATOM

41 H7 DRG

10.508 0.017 -10.573 0.1011

ATOM

42 H8 DRG

12.117 0.662 -10.153 0.1407

ATOM

43 H9 DRG

10.311 1.329 -8.516 0.1470

ATOM

44 H10 DRG

11.646 0.418 -7.767 0.1367

ATOM

45 H11 DRG

11.346 -1.875 -7.158 0.1362

ATOM

46 H12 DRG

9.786 -2.683 -7.450 0.1464

ATOM

47 H13 DRG

10.161 -2.636 -9.868 0.0994

ATOM

48 H14 DRG

11.591 -3.359 -9.085 0.1373

ATOM

49 H15 DRG

9.964 -0.091 -5.979 0.1386

ATOM

50 H16 DRG

8.765 -2.244 -6.091 0.0972

ATOM

51 H17 DRG

7.490 -1.498 -7.085 0.0987

ATOM

52 H18 DRG

8.239 -0.692 -4.237 0.0576

ATOM

53 H19 DRG

6.794 -1.617 -4.712 0.1048

ATOM

54 H20 DRG

7.169 2.390 -5.854 0.1036

ATOM

55 H21 DRG

8.455 1.619 -4.896 0.0556

ATOM

56 H22 DRG

9.148 1.854 -7.260 0.0970

ATOM

57 H23 DRG

7.717 0.930 -7.777 0.0989

ATOM

58 H24 DRG

5.275 2.559 -5.147 0.1255

ATOM

59 H25 DRG

3.918 3.233 -3.208 0.1261

ATOM

60 H26 DRG

5.243 -0.211 -1.069 0.1240

ATOM

61 H27 DRG

6.595 -0.901 -3.007 0.1257

ATOM

62 H28 DRG

3.586 3.052 -0.812 0.1055

ATOM

63 H29 DRG

4.135 1.613 0.079 0.1048

ATOM

64 H30 DRG

2.577 2.291 1.590 0.0868

ATOM

65 H31 DRG

1.384 3.479 0.981 0.0752

ATOM

66 H32 DRG

0.881 0.998 2.715 0.0854

ATOM

67 H33 DRG

0.273 2.671 2.954 0.0953

ATOM

68 H34 DRG

-1.261 2.499 1.106 0.0843

ATOM

69 H35 DRG

-1.315 0.820 1.738 0.1021

ATOM

70 H36 DRG

-2.696 2.865 -2.532 0.0630

ATOM

71 H37 DRG

-2.174 1.437 -3.459 0.0629

ATOM

72 H38 DRG

-3.733 1.419 -2.599 0.1049

ATOM

73 N4 DRG

9.833 -0.659 -8.020 -0.3930

ATOM

74 H39 DRG

9.103 -0.754 -8.736 0.4273

===================================================================
=================
0000030
ZINC20254795
IUPAC NAME: N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]-5,6dimethyl-2-oxo-1H-pyridine-3-carboxamide
ATOM

1 C1 DRG

2.764 10.356 -6.873 -0.1217

ATOM

2 C2 DRG

1.727 9.360 -6.420 -0.0766

ATOM

3 C3 DRG

0.752 8.930 -7.301 -0.1037

ATOM

4 C4 DRG

-0.201 8.016 -6.890 -0.1097

ATOM

5 C5 DRG

-0.180 7.529 -5.598 -0.1481

ATOM

6 C6 DRG

0.798 7.958 -4.711 0.0629

ATOM

7 C7 DRG

1.750 8.881 -5.125 -0.0501

ATOM

8 C8 DRG

2.810 9.355 -4.165 -0.1162

ATOM

9 N1 DRG

0.822 7.468 -3.403 -0.4913

ATOM

10 C9 DRG

-0.427 7.790 -2.698 0.0281

ATOM

11 C10 DRG

-0.330 7.307 -1.249 0.0011

ATOM

12 N2 DRG

-0.077 5.859 -1.233 -0.4001

ATOM

13 C11 DRG

1.171 5.537 -1.939 -0.0034

ATOM

14 C12 DRG

1.074 6.021 -3.388 0.0305

ATOM

15 C13 DRG

-0.053 5.343 0.142 0.0484

ATOM

16 C14 DRG

-0.039 3.837 0.113 -0.1184

ATOM

17 C15 DRG

1.166 3.157 0.083 -0.1385

ATOM

18 C16 DRG

1.182 1.775 0.057 -0.0694

ATOM

19 C17 DRG

-0.006 1.069 0.060 -0.1792

ATOM

20 C18 DRG

-1.215 1.748 0.085 0.1437

ATOM

21 C19 DRG

-1.229 3.135 0.118 -0.1331

ATOM

22 O1 DRG

-2.385 1.056 0.083 -0.3082

ATOM

23 C20 DRG

-2.294 -0.370 0.054 0.0595

ATOM

24 C21 DRG

-3.702 -0.970 0.056 -0.1303

ATOM

25 C22 DRG

-3.605 -2.497 0.025 0.1241

ATOM

26 N3 DRG

-4.953 -3.072 0.027 -0.7351

ATOM

27 C23 DRG

-5.115 -4.409 0.002 0.5807

ATOM

28 O2 DRG

-4.147 -5.137 -0.114 -0.5561

ATOM

29 C24 DRG

-6.462 -4.989 0.116 -0.2889

ATOM

30 C25 DRG

-6.634 -6.368 0.215 0.0752

ATOM

31 C26 DRG

-7.926 -6.881 0.326 -0.2108

ATOM

32 C27 DRG

-8.994 -6.043 0.327 0.1997

ATOM

33 N4 DRG

-8.834 -4.702 0.227 -0.6060

ATOM

34 H1 DRG

-9.714 -4.042 0.230 0.4485

ATOM

35 C28 DRG

-7.609 -4.154 0.122 0.5396

ATOM

36 O3 DRG

-7.485 -2.945 0.032 -0.5548

ATOM

37 C29 DRG

-10.383 -6.616 0.442 -0.1357

ATOM

38 C30 DRG

-8.137 -8.369 0.440 -0.1059

ATOM

39 H2 DRG

2.585 10.618 -7.926 0.0704

ATOM

40 H3 DRG

3.766 9.915 -6.770 0.0748

ATOM

41 H4 DRG

2.697 11.262 -6.253 0.0749

ATOM

42 H5 DRG

0.733 9.309 -8.312 0.1291

ATOM

43 H6 DRG

-0.961 7.682 -7.580 0.1269

ATOM

44 H7 DRG

-0.924 6.814 -5.278 0.1159

ATOM

45 H8 DRG

2.666 8.867 -3.190 0.0782

ATOM

46 H9 DRG

2.734 10.446 -4.043 0.0700

ATOM

47 H10 DRG

3.804 9.099 -4.560 0.0697

ATOM

48 H11 DRG

-0.587 8.878 -2.713 0.1250

ATOM

49 H12 DRG

-1.270 7.288 -3.197 0.0641

ATOM

50 H13 DRG

0.495 7.829 -0.742 0.1375

ATOM

51 H14 DRG

-1.274 7.521 -0.727 0.1384

ATOM

52 H15 DRG

2.014 6.039 -1.440 0.1364

ATOM

53 H16 DRG

1.331 4.449 -1.924 0.1380

ATOM

54 H17 DRG

0.249 5.499 -3.895 0.0633

ATOM

55 H18 DRG

2.018 5.807 -3.910 0.1237

ATOM

56 H19 DRG

0.849 5.709 0.655 0.1374

ATOM

57 H20 DRG

-0.947 5.692 0.680 0.1398

ATOM

58 H21 DRG

2.095 3.708 0.080 0.1326

ATOM

59 H22 DRG

2.124 1.247 0.033 0.1388

ATOM

60 H23 DRG

0.008 -0.011 0.039 0.1405

ATOM

61 H24 DRG

-2.169 3.666 0.142 0.1389

ATOM

62 H25 DRG

-1.762 -0.685 -0.855 0.0725

ATOM

63 H26 DRG

-1.745 -0.721 0.940 0.0732

ATOM

64 H27 DRG

-4.234 -0.655 0.966 0.0846

ATOM

65 H28 DRG

-4.251 -0.620 -0.830 0.0840

ATOM

66 H29 DRG

-3.073 -2.812 -0.884 0.0674

ATOM

67 H30 DRG

-3.056 -2.848 0.911 0.0666

ATOM

68 H31 DRG

-5.832 -2.411 0.048 0.4384

ATOM

69 H32 DRG

-5.780 -7.030 0.209 0.1516

ATOM

70 H33 DRG

-11.119 -5.799 0.427 0.0803

ATOM

71 H34 DRG

-10.473 -7.173 1.387 0.1024

ATOM

72 H35 DRG

-10.571 -7.295 -0.403 0.1023

ATOM

73 H36 DRG

-9.214 -8.582 0.517 0.0744

ATOM

74 H37 DRG

-7.624 -8.745 1.337 0.0745

ATOM

75 H38 DRG

-7.729 -8.866 -0.452 0.0746

ATOM

76 H39 DRG

-0.904 5.364 -1.764 0.4383

===================================================================
=================
0298346
ZINC02522459
IUPAC NAME: 2-[[4-allyl-5-(2-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3benzothiazol-2-yl)phenyl]acetamide
ATOM

1 C1 DRG

-5.346 5.915 12.302 -0.1152

ATOM

2 C2 DRG

-4.619 5.100 11.263 -0.0574

ATOM

3 C3 DRG

-4.008 3.904 11.613 -0.1121

ATOM

4 C4 DRG

-3.345 3.147 10.699 -0.0544

ATOM

5 C5 DRG

-3.255 3.556 9.347 0.0719

ATOM

6 C6 DRG

-3.888 4.779 9.022 -0.1349

ATOM

7 C7 DRG

-4.554 5.537 9.953 -0.0714

ATOM

8 S1 DRG

-3.553 4.928 7.283 -0.0054

ATOM

9 C8 DRG

-2.626 3.410 7.103 0.2045

ATOM

10 N1 DRG

-2.646 2.923 8.325 -0.4978

ATOM

11 C9 DRG

-2.003 2.843 5.889 -0.0397

ATOM

12 C10 DRG

-1.314 1.630 5.957 -0.0434

ATOM

13 C11 DRG

-0.733 1.105 4.824 -0.1441

ATOM

14 C12 DRG

-0.832 1.781 3.613 0.1705

ATOM

15 C13 DRG

-1.513 2.991 3.543 -0.1199

ATOM

16 C14 DRG

-2.101 3.519 4.671 -0.0629

ATOM

17 N2 DRG

-0.242 1.246 2.466 -0.6654

ATOM

18 C15 DRG

-0.817 1.434 1.262 0.5363

ATOM

19 O1 DRG

-1.895 1.984 1.184 -0.4982

ATOM

20 C16 DRG

-0.120 0.960 0.012 -0.1523

ATOM

21 S2 DRG

ATOM

22 C17 DRG

-0.114 0.710 -2.713 0.1436

ATOM

23 N3 DRG

1.055 0.126 -2.559 -0.2892

ATOM

24 N4 DRG

1.526 -0.227 -3.701 -0.2565

ATOM

25 C18 DRG

0.692 0.117 -4.655 0.2305

ATOM

26 N5 DRG

-0.384 0.727 -4.051 -0.4337

ATOM

27 C19 DRG

-1.571 1.281 -4.707 0.1324

ATOM

28 C20 DRG

-1.327 2.729 -5.046 -0.1875

ATOM

29 C21 DRG

-1.477 3.148 -6.278 -0.1398

ATOM

30 C22 DRG

0.874 -0.108 -6.104 0.1952

ATOM

31 C23 DRG

2.029 -0.740 -6.567 -0.1229

ATOM

32 C24 DRG

2.182 -0.949 -7.926 -0.0700

ATOM

33 C25 DRG

1.180 -0.510 -8.781 -0.1587

ATOM

34 C26 DRG

0.064 0.115 -8.255 0.1058

ATOM

35 N6 DRG

-0.061 0.297 -6.957 -0.4767

ATOM

36 H1 DRG

-4.653 6.618 12.764 0.0777

ATOM

37 H2 DRG

-6.159 6.465 11.828 0.0715

-1.138 1.355 -1.432 0.0946

ATOM

38 H3 DRG

-5.753 5.252 13.064 0.0734

ATOM

39 H4 DRG

-4.060 3.567 12.638 0.1354

ATOM

40 H5 DRG

-2.882 2.221 11.008 0.1344

ATOM

41 H6 DRG

-5.024 6.465 9.665 0.1347

ATOM

42 H7 DRG

-1.236 1.105 6.898 0.1427

ATOM

43 H8 DRG

-0.201 0.167 4.876 0.1382

ATOM

44 H9 DRG

-1.584 3.516 2.602 0.1448

ATOM

45 H10 DRG

-2.633 4.457 4.615 0.1335

ATOM

46 H11 DRG

0.583 0.739 2.536 0.4189

ATOM

47 H12 DRG

0.031 -0.118 0.066 0.1333

ATOM

48 H13 DRG

0.845 1.458 -0.077 0.1345

ATOM

49 H14 DRG

-1.774 0.724 -5.621 0.1255

ATOM

50 H15 DRG

-2.426 1.204 -4.036 0.1008

ATOM

51 H16 DRG

-1.030 3.422 -4.273 0.1143

ATOM

52 H17 DRG

-1.776 2.455 -7.051 0.1067

ATOM

53 H18 DRG

-1.303 4.186 -6.521 0.1036

ATOM

54 H19 DRG

2.791 -1.065 -5.874 0.1496

ATOM

55 H20 DRG

3.063 -1.439 -8.313 0.1447

ATOM

56 H21 DRG

1.272 -0.655 -9.847 0.1420

ATOM

57 H22 DRG

-0.716 0.457 -8.919 0.1641

===================================================================
=================
0268681
ZINC02846676
IUPAC NAME: 3-[7-(4-allyloxyphenyl)-4-oxo-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8dien-3-ylidene]-1-[(2-fluorophenyl)methyl]indolin-2-one
ATOM

1 C1 DRG

16.400 6.624 -0.918 -0.1658

ATOM

2 C2 DRG

15.719 5.847 -0.113 -0.1612

ATOM

3 C3 DRG

14.213 5.912 -0.099 0.0841

ATOM

4 O1 DRG

13.679 4.587 -0.100 -0.3060

ATOM

5 C4 DRG

12.326 4.467 -0.088 0.1590

ATOM

6 C5 DRG

11.742 3.207 -0.089 -0.1558

ATOM

7 C6 DRG

10.369 3.082 -0.076 -0.0246

ATOM

8 C7 DRG

9.567 4.222 -0.063 -0.0718

ATOM

9 C8 DRG

10.156 5.486 -0.068 -0.0302

ATOM

10 C9 DRG

11.530 5.604 -0.075 -0.2145

ATOM

11 C10 DRG

8.090 4.091 -0.051 0.3113

ATOM

12 N1 DRG

7.410 2.933 -0.050 -0.4500

ATOM

13 C11 DRG

6.133 3.184 -0.038 0.2627

ATOM

14 N2 DRG

5.929 4.534 -0.029 -0.4181

ATOM

15 N3 DRG

7.239 5.087 -0.038 -0.2501

ATOM

16 C12 DRG

4.672 5.002 -0.022 0.5469

ATOM

17 O2 DRG

4.443 6.195 -0.020 -0.3780

ATOM

18 C13 DRG

3.574 4.006 -0.010 -0.1387

ATOM

19 C14 DRG

2.207 4.204 0.003 0.0358

ATOM

20 C15 DRG

1.149 3.174 0.008 -0.1477

ATOM

21 C16 DRG

1.173 1.781 0.000 -0.0302

ATOM

22 C17 DRG

-0.013 1.076 0.008 -0.1443

ATOM

23 C18 DRG

-1.222 1.751 0.017 -0.0498

ATOM

24 C19 DRG

-1.258 3.131 0.030 -0.1419

ATOM

25 C20 DRG

-0.074 3.860 0.023 0.1869

ATOM

26 N4 DRG

0.168 5.229 0.027 -0.5458

ATOM

27 C21 DRG

1.485 5.494 0.016 0.5461

ATOM

28 O3 DRG

1.994 6.599 0.017 -0.4141

ATOM

29 C22 DRG

-0.880 6.253 0.043 0.1591

ATOM

30 C23 DRG

-1.253 6.612 -1.373 -0.1597

ATOM

31 C24 DRG

-2.439 6.153 -1.913 -0.0711

ATOM

32 C25 DRG

-2.781 6.483 -3.211 -0.1334

ATOM

33 C26 DRG

-1.937 7.272 -3.970 -0.0787

ATOM

34 C27 DRG

-0.751 7.732 -3.432 -0.1584

ATOM

35 C28 DRG

-0.409 7.406 -2.130 0.1182

ATOM

36 F1 DRG

0.748 7.860 -1.601 -0.1181

ATOM

37 S1 DRG

4.501 2.478 -0.027 0.2033

ATOM

38 H1 DRG

17.479 6.578 -0.928 0.1100

ATOM

39 H2 DRG

15.883 7.311 -1.571 0.1004

ATOM

40 H3 DRG

16.236 5.160 0.540 0.1216

ATOM

41 H4 DRG

13.864 6.445 -0.983 0.0712

ATOM

42 H5 DRG

13.880 6.437 0.797 0.0760

ATOM

43 H6 DRG

12.364 2.324 -0.099 0.1427

ATOM

44 H7 DRG

9.915 2.102 -0.077 0.1471

ATOM

45 H8 DRG

9.537 6.371 -0.062 0.1372

ATOM

46 H9 DRG

11.987 6.583 -0.075 0.1373

ATOM

47 H10 DRG

2.117 1.255 -0.011 0.1304

ATOM

48 H11 DRG

0.002 -0.004 0.002 0.1404

ATOM

49 H12 DRG

-2.146 1.192 0.019 0.1404

ATOM

50 H13 DRG

-2.207 3.646 0.041 0.1346

ATOM

51 H14 DRG

-1.757 5.867 0.562 0.1075

ATOM

52 H15 DRG

-0.514 7.141 0.558 0.1076

ATOM

53 H16 DRG

-3.099 5.537 -1.321 0.1340

ATOM

54 H17 DRG

-3.708 6.124 -3.633 0.1335

ATOM

55 H18 DRG

-2.205 7.529 -4.984 0.1352

ATOM

56 H19 DRG

-0.092 8.349 -4.025 0.1373

===================================================================
=================
0240802
ZINC02865894
IUPAC NAME: 3-benzyloxy-N-[[2-methyl-4-(2-methyl-6-thia-1,3,4,8tetrazabicyclo[3.3.0]octa-2,4,7-trien-7-yl)-phenyl]thiocarbamoyl]benzamide
ATOM

1 C1 DRG

-0.986 1.558 -1.679 -0.1206

ATOM

2 C2 DRG

0.149 1.116 -0.792 -0.0796

ATOM

3 C3 DRG

1.334 1.821 -0.787 -0.0723

ATOM

4 C4 DRG

2.386 1.408 0.031 -0.0183

ATOM

5 C5 DRG

2.236 0.281 0.842 -0.0581

ATOM

6 C6 DRG

1.050 -0.419 0.832 -0.0645

ATOM

7 C7 DRG

0.003 -0.005 0.017 0.1532

ATOM

8 N1 DRG

-1.199 -0.717 0.010 -0.6238

ATOM

9 C8 DRG

-1.185 -2.061 -0.099 0.5087

ATOM

10 S1 DRG

0.305 -2.903 -0.118 -0.4690

ATOM

11 N2 DRG

-2.345 -2.741 -0.193 -0.6363

ATOM

12 C9 DRG

-2.331 -4.084 -0.303 0.5360

ATOM

13 O1 DRG

-1.273 -4.682 -0.316 -0.3926

ATOM

14 C10 DRG

-3.603 -4.830 -0.406 -0.0970

ATOM

15 C11 DRG

-4.820 -4.146 -0.390 -0.1300

ATOM

16 C12 DRG

-6.005 -4.845 -0.487 -0.0801

ATOM

17 C13 DRG

-5.993 -6.223 -0.599 -0.1802

ATOM

18 C14 DRG

-4.788 -6.913 -0.615 0.1311

ATOM

19 C15 DRG

-3.592 -6.220 -0.524 -0.0851

ATOM

20 O2 DRG

-4.781 -8.267 -0.725 -0.3027

ATOM

21 C16 DRG

-6.051 -8.916 -0.821 0.1016

ATOM

22 C17 DRG

-5.847 -10.405 -0.935 -0.1019

ATOM

23 C18 DRG

-5.719 -10.991 -2.180 -0.0943

ATOM

24 C19 DRG

-5.526 -12.356 -2.285 -0.1225

ATOM

25 C20 DRG

-5.473 -13.136 -1.145 -0.1068

ATOM

26 C21 DRG

-5.607 -12.551 0.100 -0.1226

ATOM

27 C22 DRG

-5.793 -11.185 0.205 -0.0943

ATOM

28 C23 DRG

3.659 2.162 0.039 0.1909

ATOM

29 N3 DRG

4.747 1.933 0.729 -0.2589

ATOM

30 N4 DRG

5.860 2.753 0.609 -0.3510

ATOM

31 C24 DRG

7.139 2.875 1.114 0.2461

ATOM

32 N5 DRG

7.694 3.915 0.560 -0.2588

ATOM

33 N6 DRG

6.871 4.470 -0.260 -0.2201

ATOM

34 C25 DRG

5.755 3.807 -0.265 0.1008

ATOM

35 S2 DRG

ATOM

36 C26 DRG

7.780 1.963 2.129 -0.0713

ATOM

37 H1 DRG

-1.621 2.258 -1.136 0.0800

ATOM

38 H2 DRG

-0.584 2.046 -2.567 0.0811

ATOM

39 H3 DRG

-1.574 0.689 -1.976 0.0661

ATOM

40 H4 DRG

1.447 2.692 -1.415 0.1391

ATOM

41 H5 DRG

3.049 -0.040 1.476 0.1453

ATOM

42 H6 DRG

0.934 -1.291 1.459 0.1566

ATOM

43 H7 DRG

-2.043 -0.245 0.083 0.4107

ATOM

44 H8 DRG

-3.189 -2.264 -0.183 0.4110

4.107 3.616 -0.898 0.1452

ATOM

45 H9 DRG

-4.834 -3.069 -0.303 0.1242

ATOM

46 H10 DRG

-6.946 -4.315 -0.475 0.1360

ATOM

47 H11 DRG

-6.924 -6.766 -0.675 0.1364

ATOM

48 H12 DRG

-2.654 -6.755 -0.541 0.1497

ATOM

49 H13 DRG

-6.639 -8.698 0.071 0.0742

ATOM

50 H14 DRG

-6.579 -8.553 -1.702 0.0742

ATOM

51 H15 DRG

-5.765 -10.382 -3.071 0.1246

ATOM

52 H16 DRG

-5.421 -12.814 -3.258 0.1267

ATOM

53 H17 DRG

-5.326 -14.203 -1.227 0.1257

ATOM

54 H18 DRG

-5.565 -13.160 0.990 0.1266

ATOM

55 H19 DRG

-5.898 -10.727 1.178 0.1246

ATOM

56 H20 DRG

8.291 1.149 1.615 0.0951

ATOM

57 H21 DRG

8.501 2.528 2.720 0.1035

ATOM

58 H22 DRG

7.013 1.553 2.786 0.0881

===================================================================
=================
0857528
ZINC02937735
IUPAC NAME: [5-(4-phenylbenzoyl)oxy-2-naphthyl] 4-phenylbenzoate
ATOM

1 C1 DRG

-1.777 2.176 -0.613 -0.1106

ATOM

2 C2 DRG

-1.346 1.451 0.483 -0.1190

ATOM

3 C3 DRG

-0.115 0.828 0.461 -0.1031

ATOM

4 C4 DRG

0.690 0.922 -0.673 -0.0613

ATOM

5 C5 DRG

0.248 1.650 -1.777 -0.1033

ATOM

6 C6 DRG

-0.982 2.273 -1.741 -0.1189

ATOM

7 C7 DRG

2.012 0.251 -0.705 -0.0011

ATOM

8 C8 DRG

2.454 -0.472 0.404 -0.1263

ATOM

9 C9 DRG

3.678 -1.100 0.374 -0.0547

ATOM

10 C10 DRG

4.484 -1.005 -0.764 -0.1295

ATOM

11 C11 DRG

4.042 -0.276 -1.872 -0.0458

ATOM

12 C12 DRG

2.815 0.347 -1.842 -0.1247

ATOM

13 C13 DRG

5.799 -1.672 -0.796 0.5069

ATOM

14 O1 DRG

6.499 -1.589 -1.786 -0.4834

ATOM

15 O2 DRG

6.224 -2.375 0.273 -0.2892

ATOM

16 C14 DRG

7.396 -3.050 0.141 0.0947

ATOM

17 C15 DRG

8.605 -2.347 0.169 -0.1106

ATOM

18 C16 DRG

9.794 -2.996 0.045 -0.0829

ATOM

19 C17 DRG

9.812 -4.391 -0.125 -0.0485

ATOM

20 C18 DRG

8.589 -5.105 -0.159 -0.0312

ATOM

21 C19 DRG

7.378 -4.406 -0.023 -0.0988

ATOM

22 C20 DRG

8.608 -6.500 -0.330 -0.0922

ATOM

23 C21 DRG

9.796 -7.153 -0.460 -0.1022

ATOM

24 C22 DRG

11.003 -6.460 -0.428 -0.1045

ATOM

25 C23 DRG

11.026 -5.093 -0.263 0.0942

ATOM

26 O3 DRG

12.210 -4.428 -0.232 -0.2853

ATOM

27 C24 DRG

12.752 -4.198 0.980 0.5040

ATOM

28 O4 DRG

12.140 -4.500 1.986 -0.4808

ATOM

29 C25 DRG

14.088 -3.581 1.086 -0.1300

ATOM

30 C26 DRG

14.794 -3.239 -0.071 -0.0550

ATOM

31 C27 DRG

16.039 -2.659 0.030 -0.1261

ATOM

32 C28 DRG

16.599 -2.422 1.285 -0.0007

ATOM

33 C29 DRG

15.898 -2.768 2.440 -0.1246

ATOM

34 C30 DRG

14.651 -3.343 2.343 -0.0457

ATOM

35 C31 DRG

17.942 -1.802 1.392 -0.0615

ATOM

36 C32 DRG

18.503 -1.558 2.644 -0.1033

ATOM

37 C33 DRG

19.754 -0.985 2.737 -0.1189

ATOM

38 C34 DRG

20.448 -0.643 1.590 -0.1105

ATOM

39 C35 DRG

19.895 -0.878 0.345 -0.1190

ATOM

40 C36 DRG

18.646 -1.455 0.239 -0.1030

ATOM

41 H1 DRG

-2.740 2.664 -0.590 0.1253

ATOM

42 H2 DRG

-1.973 1.375 1.360 0.1270

ATOM

43 H3 DRG

0.222 0.266 1.319 0.1278

ATOM

44 H4 DRG

0.868 1.725 -2.658 0.1277

ATOM

45 H5 DRG

-1.326 2.837 -2.596 0.1269

ATOM

46 H6 DRG

1.833 -0.541 1.285 0.1370

ATOM

47 H7 DRG

4.018 -1.662 1.231 0.1425

ATOM

48 H8 DRG

4.664 -0.202 -2.753 0.1419

ATOM

49 H9 DRG

2.474 0.910 -2.697 0.1380

ATOM

50 H10 DRG

8.594 -1.275 0.294 0.1324

ATOM

51 H11 DRG

10.720 -2.441 0.072 0.1318

ATOM

52 H12 DRG

6.438 -4.938 -0.048 0.1429

ATOM

53 H13 DRG

7.681 -7.054 -0.357 0.1378

ATOM

54 H14 DRG

9.802 -8.225 -0.591 0.1377

ATOM

55 H15 DRG

11.931 -7.001 -0.533 0.1356

ATOM

56 H16 DRG

14.362 -3.427 -1.043 0.1426

ATOM

57 H17 DRG

16.583 -2.391 -0.864 0.1370

ATOM

58 H18 DRG

16.333 -2.584 3.411 0.1380

ATOM

59 H19 DRG

14.108 -3.611 3.237 0.1418

ATOM

60 H20 DRG

17.960 -1.821 3.540 0.1277

ATOM

61 H21 DRG

20.191 -0.799 3.707 0.1270

ATOM

62 H22 DRG

21.426 -0.190 1.668 0.1253

ATOM

63 H23 DRG

20.441 -0.608 -0.547 0.1270

ATOM

64 H24 DRG

18.214 -1.637 -0.734 0.1279

===================================================================
=================
0532754
ZINC03142799
IUPAC NAME: N-(3-ethynylphenyl)-2-[4-[(3-ethynylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindoline-5-carboxamide
ATOM

1 C1 DRG

2.935 0.495 -1.831 -0.1673

ATOM

2 C2 DRG

2.062 1.075 -1.303 -0.1534

ATOM

3 C3 DRG

0.996 1.782 -0.659 0.0278

ATOM

4 C4 DRG

-0.040 1.078 -0.043 -0.1088

ATOM

5 C5 DRG

-1.062 1.762 0.582 -0.0985

ATOM

6 C6 DRG

-1.068 3.144 0.596 -0.1339

ATOM

7 C7 DRG

-0.044 3.854 -0.019 0.1436

ATOM

8 C8 DRG

0.988 3.176 -0.650 -0.0968

ATOM

9 N1 DRG

-0.054 5.253 -0.002 -0.6693

ATOM

10 C9 DRG

1.106 5.934 0.086 0.5622

ATOM

11 O1 DRG

2.165 5.337 0.064 -0.5113

ATOM

12 C10 DRG

1.090 7.405 0.207 -0.1454

ATOM

13 C11 DRG

-0.126 8.093 0.226 -0.0612

ATOM

14 C12 DRG

-0.136 9.465 0.345 -0.1455

ATOM

15 C13 DRG

1.061 10.166 0.435 0.1559

ATOM

16 C14 DRG

2.274 9.485 0.411 -0.1457

ATOM

17 C15 DRG

2.292 8.113 0.298 -0.0312

ATOM

18 N2 DRG

1.047 11.559 0.549 -0.5188

ATOM

19 C16 DRG

2.148 12.325 0.649 0.5745

ATOM

20 O2 DRG

3.293 11.924 0.652 -0.4341

ATOM

21 C17 DRG

1.728 13.741 0.749 -0.1091

ATOM

22 C18 DRG

2.408 14.943 0.867 -0.0431

ATOM

23 C19 DRG

1.702 16.131 0.947 -0.0568

ATOM

24 C20 DRG

0.308 16.125 0.909 -0.1080

ATOM

25 C21 DRG

-0.386 14.917 0.790 0.0193

ATOM

26 C22 DRG

0.318 13.728 0.710 -0.1420

ATOM

27 C23 DRG

-0.070 12.308 0.581 0.5782

ATOM

28 O3 DRG

-1.207 11.887 0.516 -0.4353

ATOM

29 C24 DRG

-0.439 17.399 0.994 0.5590

ATOM

30 O4 DRG

-1.654 17.396 0.961 -0.4991

ATOM

31 N3 DRG

0.228 18.565 1.109 -0.6646

ATOM

32 C25 DRG

-0.476 19.759 1.287 0.1391

ATOM

33 C26 DRG

0.053 20.766 2.087 -0.1311

ATOM

34 C27 DRG

-0.639 21.949 2.265 -0.0981

ATOM

35 C28 DRG

-1.861 22.138 1.651 -0.1058

ATOM

36 C29 DRG

-2.401 21.133 0.847 0.0299

ATOM

37 C30 DRG

-1.700 19.942 0.662 -0.0959

ATOM

38 C31 DRG

-3.668 21.328 0.208 -0.1570

ATOM

39 C32 DRG

-4.707 21.487 -0.315 -0.1628

ATOM

40 H1 DRG

3.717 -0.024 -2.303 0.2258

ATOM

41 H2 DRG

-0.038 -0.002 -0.051 0.1291

ATOM

42 H3 DRG

-1.861 1.216 1.062 0.1343

ATOM

43 H4 DRG

-1.871 3.674 1.088 0.1305

ATOM

44 H5 DRG

1.785 3.726 -1.128 0.1443

ATOM

45 H6 DRG

-0.896 5.733 -0.052 0.4123

ATOM

46 H7 DRG

-1.056 7.550 0.152 0.1366

ATOM

47 H8 DRG

-1.076 9.998 0.363 0.1645

ATOM

48 H9 DRG

3.202 10.033 0.481 0.1648

ATOM

49 H10 DRG

3.234 7.584 0.278 0.1489

ATOM

50 H11 DRG

3.488 14.953 0.898 0.1573

ATOM

51 H12 DRG

2.233 17.067 1.040 0.1500

ATOM

52 H13 DRG

-1.466 14.911 0.760 0.1614

ATOM

53 H14 DRG

1.198 18.575 1.069 0.4130

ATOM

54 H15 DRG

1.008 20.624 2.570 0.1315

ATOM

55 H16 DRG

-0.223 22.728 2.886 0.1354

ATOM

56 H17 DRG

-2.398 23.064 1.792 0.1302

ATOM

57 H18 DRG

-2.111 19.163 0.037 0.1443

ATOM

58 H19 DRG

-5.636 21.629 -0.783 0.2261

===================================================================
=================
0723499
ZINC09041389
IUPAC NAME: 2-[(4-allyl-5-cinnamylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-5,6,7,8tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-ol
ATOM

1 C1 DRG

4.812 1.659 -1.857 -0.1506

ATOM

2 C2 DRG

4.001 0.712 -1.453 -0.1871

ATOM

3 C3 DRG

3.512 0.696 -0.028 0.1288

ATOM

4 N1 DRG

2.047 0.670 -0.014 -0.4499

ATOM

5 C4 DRG

1.202 1.745 -0.000 0.1875

ATOM

6 N2 DRG

-0.015 1.281 0.009 -0.2540

ATOM

7 N3 DRG

0.002 -0.004 0.002 -0.2860

ATOM

8 C5 DRG

1.243 -0.433 -0.012 0.1659

ATOM

9 S1 DRG

1.770 -2.114 -0.026 0.0111

ATOM

10 C6 DRG

0.163 -2.948 -0.015 -0.0704

ATOM

11 C7 DRG

0.371 -4.440 -0.025 -0.1490

ATOM

12 C8 DRG

-0.009 -5.169 1.016 -0.0785

ATOM

13 C9 DRG

0.196 -6.633 1.006 -0.0646

ATOM

14 C10 DRG

0.782 -7.252 -0.099 -0.1105

ATOM

15 C11 DRG

0.975 -8.618 -0.099 -0.1195

ATOM

16 C12 DRG

0.577 -9.375 0.988 -0.1154

ATOM

17 C13 DRG

-0.009 -8.769 2.085 -0.1199

ATOM

18 C14 DRG

-0.203 -7.403 2.100 -0.1035

ATOM

19 C15 DRG

1.605 3.197 0.004 -0.0285

ATOM

20 S2 DRG

ATOM

21 C16 DRG

2.243 5.446 1.425 0.3295

ATOM

22 N4 DRG

2.357 5.887 0.178 -0.5535

ATOM

23 C17 DRG

2.694 7.134 -0.099 0.4334

ATOM

24 C18 DRG

2.956 8.036 0.968 -0.2070

ATOM

25 C19 DRG

3.346 9.446 0.898 -0.0822

ATOM

26 C20 DRG

3.536 10.087 2.069 -0.1353

ATOM

27 S3 DRG

ATOM

28 C21 DRG

2.822 7.500 2.264 0.1393

ATOM

29 N5 DRG

2.476 6.243 2.460 -0.4627

ATOM

30 C22 DRG

3.934 11.518 2.266 -0.0433

ATOM

31 C23 DRG

4.459 12.064 0.930 -0.1155

ATOM

32 C24 DRG

3.473 11.682 -0.177 -0.1234

1.782 3.770 1.711 0.0659

3.214 8.872 3.319 0.1320

ATOM

33 C25 DRG

3.533 10.176 -0.430 -0.0624

ATOM

34 O1 DRG

2.795 7.546 -1.385 -0.4649

ATOM

35 H1 DRG

5.130 2.427 -1.168 0.1016

ATOM

36 H2 DRG

5.162 1.670 -2.878 0.1112

ATOM

37 H3 DRG

3.682 -0.056 -2.142 0.1224

ATOM

38 H4 DRG

3.864 1.590 0.487 0.1065

ATOM

39 H5 DRG

3.896 -0.189 0.478 0.1121

ATOM

40 H6 DRG

-0.388 -2.663 0.882 0.1037

ATOM

41 H7 DRG

-0.404 -2.654 -0.898 0.1101

ATOM

42 H8 DRG

0.829 -4.916 -0.879 0.1264

ATOM

43 H9 DRG

-0.467 -4.693 1.870 0.1252

ATOM

44 H10 DRG

1.088 -6.662 -0.950 0.1251

ATOM

45 H11 DRG

1.433 -9.097 -0.951 0.1244

ATOM

46 H12 DRG

0.726 -10.445 0.981 0.1233

ATOM

47 H13 DRG

-0.317 -9.366 2.930 0.1249

ATOM

48 H14 DRG

-0.661 -6.931 2.956 0.1258

ATOM

49 H15 DRG

2.554 3.312 -0.519 0.1174

ATOM

50 H16 DRG

0.839 3.788 -0.500 0.1352

ATOM

51 H17 DRG

3.069 12.099 2.586 0.0912

ATOM

52 H18 DRG

4.718 11.580 3.021 0.0887

ATOM

53 H19 DRG

4.543 13.149 0.987 0.0784

ATOM

54 H20 DRG

5.437 11.632 0.717 0.0701

ATOM

55 H21 DRG

2.463 11.959 0.125 0.0682

ATOM

56 H22 DRG

3.733 12.214 -1.093 0.0741

ATOM

57 H23 DRG

2.739 9.889 -1.119 0.0884

ATOM

58 H24 DRG

4.501 9.915 -0.858 0.0781

ATOM

59 H25 DRG

3.675 7.430 -1.767 0.4113

===================================================================
=================
0223229
ZINC09434479
IUPAC NAME: 5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylene]-3phenyl-2-thioxo-thiazolidin-4-one
ATOM

1 C1 DRG

-1.622 -2.098 11.045 0.0271

ATOM

2 O1 DRG

-0.434 -1.968 10.262 -0.3177

ATOM

3 C2 DRG

-0.454 -1.052 9.257 0.0916

ATOM

4 C3 DRG

0.666 -0.873 8.458 -0.1105

ATOM

5 C4 DRG

0.645 0.057 7.438 -0.1087

ATOM

6 C5 DRG

-0.495 0.813 7.212 0.0947

ATOM

7 C6 DRG

-1.614 0.638 8.013 -0.1698

ATOM

8 C7 DRG

-1.594 -0.296 9.031 -0.1683

ATOM

9 O2 DRG

-0.516 1.729 6.207 -0.3070

ATOM

10 C8 DRG

-1.724 2.472 6.030 0.0618

ATOM

11 C9 DRG

-1.558 3.446 4.862 0.0554

ATOM

12 O3 DRG

-1.386 2.710 3.649 -0.2872

ATOM

13 C10 DRG

-1.224 3.429 2.509 0.1411

ATOM

14 C11 DRG

-1.225 4.817 2.560 -0.1757

ATOM

15 C12 DRG

-1.067 5.553 1.406 -0.0727

ATOM

16 C13 DRG

-0.899 4.901 0.178 -0.1033

ATOM

17 C14 DRG

-0.892 3.501 0.129 -0.1303

ATOM

18 C15 DRG

-1.052 2.773 1.291 0.1010

ATOM

19 O4 DRG

-1.047 1.413 1.247 -0.2997

ATOM

20 C16 DRG

-0.872 0.807 -0.035 0.0220

ATOM

21 C17 DRG

-0.729 5.682 -1.053 0.1019

ATOM

22 C18 DRG

-0.918 7.026 -1.036 -0.2516

ATOM

23 C19 DRG

-0.630 8.031 -2.079 0.5447

ATOM

24 O5 DRG

-0.151 7.718 -3.153 -0.4478

ATOM

25 N1 DRG

-0.924 9.287 -1.789 -0.4776

ATOM

26 C20 DRG

-1.449 9.630 -0.595 0.2560

ATOM

27 S1 DRG

-1.885 11.188 -0.033 -0.3198

ATOM

28 S2 DRG

-1.578 8.068 0.259 0.0838

ATOM

29 C21 DRG

-0.678 10.285 -2.741 0.0913

ATOM

30 C22 DRG

-1.681 10.666 -3.624 -0.0851

ATOM

31 C23 DRG

-1.437 11.654 -4.557 -0.1070

ATOM

32 C24 DRG

-0.194 12.256 -4.622 -0.0955

ATOM

33 C25 DRG

0.808 11.874 -3.748 -0.1073

ATOM

34 C26 DRG

0.569 10.891 -2.808 -0.0858

ATOM

35 H1 DRG

-1.471 -2.861 11.809 0.1009

ATOM

36 H2 DRG

-1.849 -1.145 11.522 0.0546

ATOM

37 H3 DRG

-2.452 -2.389 10.401 0.0547

ATOM

38 H4 DRG

1.554 -1.462 8.635 0.1392

ATOM

39 H5 DRG

1.517 0.196 6.816 0.1391

ATOM

40 H6 DRG

-2.500 1.230 7.840 0.1301

ATOM

41 H7 DRG

-2.467 -0.435 9.653 0.1312

ATOM

42 H8 DRG

-1.943 3.030 6.940 0.0871

ATOM

43 H9 DRG

-2.544 1.786 5.818 0.0759

ATOM

44 H10 DRG

-0.683 4.073 5.033 0.0805

ATOM

45 H11 DRG

-2.445 4.074 4.784 0.0904

ATOM

46 H12 DRG

-1.355 5.321 3.506 0.1472

ATOM

47 H13 DRG

-1.072 6.632 1.449 0.1350

ATOM

48 H14 DRG

-0.763 2.994 -0.816 0.1486

ATOM

49 H15 DRG

-0.887 -0.278 0.071 0.1054

ATOM

50 H16 DRG

0.085 1.117 -0.456 0.0584

ATOM

51 H17 DRG

-1.679 1.118 -0.698 0.0579

ATOM

52 H18 DRG

-0.454 5.188 -1.973 0.1644

ATOM

53 H19 DRG

-2.650 10.194 -3.577 0.1258

ATOM

54 H20 DRG

-2.217 11.954 -5.241 0.1353

ATOM

55 H21 DRG

-0.004 13.025 -5.356 0.1334

ATOM

56 H22 DRG

1.778 12.346 -3.800 0.1352

ATOM

57 H23 DRG

1.352 10.594 -2.126 0.1254

===================================================================
=================
0465310
ZINC09850497
IUPAC NAME: 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]1,2,4-triazol-3-yl]sulfanyl]ethanone
ATOM

1 C1 DRG

0.576 2.776 12.102 -0.1068

ATOM

2 C2 DRG

2.042 2.588 12.392 -0.1105

ATOM

3 C3 DRG

2.484 2.507 13.698 -0.0820

ATOM

4 C4 DRG

3.829 2.334 13.965 -0.1465

ATOM

5 C5 DRG

4.736 2.241 12.925 -0.0843

ATOM

6 C6 DRG

4.299 2.316 11.617 -0.2042

ATOM

7 C7 DRG

2.950 2.496 11.347 0.1223

ATOM

8 O1 DRG

2.518 2.576 10.061 -0.3071

ATOM

9 C8 DRG

3.509 2.473 9.036 0.1500

ATOM

10 C9 DRG

2.848 2.582 7.686 0.1883

ATOM

11 N1 DRG

2.380 1.597 6.973 -0.2520

ATOM

12 N2 DRG

1.879 2.045 5.877 -0.2931

ATOM

13 C10 DRG

2.010 3.350 5.827 0.1400

ATOM

14 N3 DRG

2.629 3.734 6.982 -0.4486

ATOM

15 C11 DRG

2.986 5.098 7.383 0.0646

ATOM

16 S1 DRG

ATOM

17 C12 DRG

0.775 3.181 3.391 -0.1572

ATOM

18 C13 DRG

0.243 3.876 2.164 0.5465

ATOM

19 O2 DRG

0.330 5.081 2.064 -0.4931

ATOM

20 N4 DRG

-0.331 3.158 1.179 -0.6268

ATOM

21 C14 DRG

-0.446 1.695 1.280 0.0813

ATOM

22 C15 DRG

0.115 1.073 -0.003 -0.0196

ATOM

23 C16 DRG

-0.279 3.110 -1.258 -0.0169

ATOM

24 C17 DRG

-0.857 3.816 -0.027 0.0910

ATOM

25 C18 DRG

-0.169 0.981 -2.406 0.1379

ATOM

26 C19 DRG

-0.497 -0.485 -2.288 -0.1352

ATOM

27 C20 DRG

-1.708 -0.882 -1.751 -0.1210

ATOM

28 C21 DRG

-2.010 -2.227 -1.648 -0.1021

ATOM

29 C22 DRG

-1.098 -3.175 -2.071 -0.0906

ATOM

30 C23 DRG

0.115 -2.779 -2.603 -0.1035

ATOM

31 C24 DRG

0.415 -1.434 -2.711 -0.0864

ATOM

32 C25 DRG

-0.927 1.573 -3.566 -0.1357

ATOM

33 C26 DRG

-2.280 1.832 -3.448 -0.1198

ATOM

34 C27 DRG

-2.974 2.380 -4.510 -0.1028

ATOM

35 C28 DRG

-2.318 2.660 -5.694 -0.0905

ATOM

36 C29 DRG

-0.966 2.396 -5.814 -0.1039

1.479 4.407 4.522 0.0970

ATOM

37 C30 DRG

-0.271 1.853 -4.750 -0.0862

ATOM

38 H1 DRG

0.095 1.802 12.012 0.0699

ATOM

39 H2 DRG

0.113 3.336 12.915 0.0675

ATOM

40 H3 DRG

0.457 3.328 11.169 0.0661

ATOM

41 H4 DRG

1.778 2.578 14.512 0.1319

ATOM

42 H5 DRG

4.173 2.270 14.987 0.1274

ATOM

43 H6 DRG

5.787 2.105 13.136 0.1276

ATOM

44 H7 DRG

5.007 2.240 10.805 0.1274

ATOM

45 H8 DRG

4.015 1.511 9.116 0.1048

ATOM

46 H9 DRG

4.236 3.277 9.151 0.0853

ATOM

47 H10 DRG

2.159 5.541 7.938 0.0951

ATOM

48 H11 DRG

3.874 5.070 8.014 0.1000

ATOM

49 H12 DRG

3.190 5.696 6.495 0.0985

ATOM

50 H13 DRG

-0.036 2.651 3.890 0.1343

ATOM

51 H14 DRG

1.548 2.470 3.099 0.1318

ATOM

52 H15 DRG

-1.494 1.418 1.394 0.1025

ATOM

53 H16 DRG

0.125 1.341 2.138 0.1358

ATOM

54 H17 DRG

-0.063 -0.003 0.006 0.1465

ATOM

55 H18 DRG

1.186 1.264 -0.062 0.1397

ATOM

56 H19 DRG

0.798 3.273 -1.299 0.1387

ATOM

57 H20 DRG

-0.743 3.512 -2.159 0.1448

ATOM

58 H21 DRG

-0.558 4.864 -0.032 0.1401

ATOM

59 H22 DRG

-1.945 3.745 -0.041 0.0979

ATOM

60 H23 DRG

0.901 1.102 -2.572 0.1497

ATOM

61 H24 DRG

-2.419 -0.141 -1.417 0.1155

ATOM

62 H25 DRG

-2.958 -2.536 -1.232 0.1359

ATOM

63 H26 DRG

-1.333 -4.226 -1.987 0.1364

ATOM

64 H27 DRG

0.827 -3.520 -2.933 0.1375

ATOM

65 H28 DRG

1.363 -1.124 -3.126 0.1330

ATOM

66 H29 DRG

-2.794 1.610 -2.524 0.1157

ATOM

67 H30 DRG

-4.030 2.586 -4.417 0.1359

ATOM

68 H31 DRG

-2.861 3.085 -6.525 0.1364

ATOM

69 H32 DRG

-0.454 2.614 -6.739 0.1375

ATOM

70 H33 DRG

0.785 1.646 -4.844 0.1331

ATOM

71 N5 DRG

-0.584 1.666 -1.164 -0.3929

ATOM

72 H34 DRG

-1.596 1.546 -1.039 0.4204

===================================================================
=================
0033990
ZINC09970930
IUPAC NAME: 2-[[5-(1-naphthylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4phenylpiperazin-1-yl)-ethanone
ATOM

1 C1 DRG

2.066 5.834 0.683 -0.0994

ATOM

2 C2 DRG

0.701 6.044 0.640 -0.1022

ATOM

3 C3 DRG

-0.167 5.040 1.025 -0.0958

ATOM

4 C4 DRG

0.335 3.819 1.455 0.1014

ATOM

5 C5 DRG

1.707 3.613 1.501 -0.1025

ATOM

6 C6 DRG

2.569 4.618 1.110 -0.1043

ATOM

7 N1 DRG

-0.543 2.798 1.847 -0.4128

ATOM

8 C7 DRG

-0.725 1.584 1.239 0.2037

ATOM

9 N2 DRG

-1.625 0.938 1.925 -0.2692

ATOM

10 N3 DRG

-2.026 1.654 2.914 -0.2891

ATOM

11 C8 DRG

-1.398 2.808 2.914 0.1470

ATOM

12 S1 DRG

-1.613 4.117 4.074 0.0907

ATOM

13 C9 DRG

-2.870 3.382 5.149 -0.1505

ATOM

14 C10 DRG

-3.220 4.352 6.248 0.5384

ATOM

15 O1 DRG

-2.674 5.434 6.299 -0.5219

ATOM

16 N4 DRG

-4.141 4.018 7.174 -0.6087

ATOM

17 C11 DRG

-4.820 2.714 7.126 0.1057

ATOM

18 C12 DRG

-4.699 2.057 8.511 0.0426

ATOM

19 N5 DRG

-5.205 2.984 9.532 -0.4882

ATOM

20 C13 DRG

-4.394 4.207 9.591 0.0365

ATOM

21 C14 DRG

-4.497 4.950 8.255 0.1167

ATOM

22 C15 DRG

-5.268 2.365 10.783 0.1082

ATOM

23 C16 DRG

-4.605 2.920 11.869 -0.1707

ATOM

24 C17 DRG

-4.673 2.308 13.105 -0.0931

ATOM

25 C18 DRG

-5.393 1.137 13.259 -0.1443

ATOM

26 C19 DRG

-6.050 0.578 12.179 -0.0946

ATOM

27 C20 DRG

-5.990 1.188 10.941 -0.1393

ATOM

28 C21 DRG

-0.013 1.086 0.008 0.0050

ATOM

29 C22 DRG

-0.858 1.363 -1.209 -0.0751

ATOM

30 C23 DRG

-0.655 2.494 -1.939 -0.1030

ATOM

31 C24 DRG

-1.421 2.764 -3.071 -0.1178

ATOM

32 C25 DRG

-2.404 1.911 -3.472 -0.0993

ATOM

33 C26 DRG

-2.647 0.737 -2.739 -0.0519

ATOM

34 C27 DRG

-1.862 0.459 -1.592 -0.0378

ATOM

35 C28 DRG

-2.106 -0.715 -0.859 -0.0955

ATOM

36 C29 DRG

-3.089 -1.567 -1.260 -0.1138

ATOM

37 C30 DRG

-3.860 -1.294 -2.388 -0.1125

ATOM

38 C31 DRG

-3.653 -0.167 -3.122 -0.1104

ATOM

39 H1 DRG

2.743 6.621 0.382 0.1344

ATOM

40 H2 DRG

0.311 6.995 0.306 0.1372

ATOM

41 H3 DRG

-1.233 5.205 0.992 0.1316

ATOM

42 H4 DRG

2.099 2.665 1.839 0.1310

ATOM

43 H5 DRG

3.636 4.457 1.142 0.1370

ATOM

44 H6 DRG

-3.762 3.158 4.564 0.1280

ATOM

45 H7 DRG

-2.482 2.463 5.586 0.1268

ATOM

46 H8 DRG

-5.871 2.858 6.876 0.0876

ATOM

47 H9 DRG

-4.345 2.081 6.377 0.0976

ATOM

48 H10 DRG

-3.655 1.825 8.716 0.0520

ATOM

49 H11 DRG

-5.287 1.140 8.529 0.0988

ATOM

50 H12 DRG

-3.353 3.944 9.781 0.0531

ATOM

51 H13 DRG

-4.760 4.848 10.393 0.0990

ATOM

52 H14 DRG

-3.809 5.795 8.251 0.1034

ATOM

53 H15 DRG

-5.517 5.306 8.109 0.0821

ATOM

54 H16 DRG

-4.039 3.832 11.748 0.1261

ATOM

55 H17 DRG

-4.161 2.741 13.951 0.1228

ATOM

56 H18 DRG

-5.441 0.658 14.226 0.1218

ATOM

57 H19 DRG

-6.612 -0.336 12.303 0.1248

ATOM

58 H20 DRG

-6.504 0.751 10.097 0.1253

ATOM

59 H21 DRG

0.157 0.013 0.096 0.1133

ATOM

60 H22 DRG

0.945 1.598 -0.090 0.0962

ATOM

61 H23 DRG

0.115 3.189 -1.640 0.1194

ATOM

62 H24 DRG

-1.237 3.666 -3.636 0.1244

ATOM

63 H25 DRG

-2.993 2.136 -4.348 0.1278

ATOM

64 H26 DRG

-1.516 -0.940 0.017 0.1325

ATOM

65 H27 DRG

-3.273 -2.469 -0.695 0.1239

ATOM

66 H28 DRG

-4.634 -1.987 -2.683 0.1231

ATOM

67 H29 DRG

-4.259 0.032 -3.993 0.1266

===================================================================
=================
0392151
ZINC11882026
IUPAC NAME: [4-[3-[(methyl-phenethyl-amino)methyl]phenoxy]-1-piperidyl]-(4morpholinophenyl)methanone
ATOM

1 C1 DRG

11.204 -7.134 1.680 -0.0518

ATOM

2 C2 DRG

11.298 -7.419 4.083 -0.0021

ATOM

3 C3 DRG

11.357 -8.945 3.988 -0.1007

ATOM

4 C4 DRG

12.157 -9.488 5.144 -0.1083

ATOM

5 C5 DRG

13.522 -9.664 5.018 -0.1101

ATOM

6 C6 DRG

14.257 -10.158 6.080 -0.1142

ATOM

7 C7 DRG

13.624 -10.486 7.264 -0.1044

ATOM

8 C8 DRG

12.258 -10.317 7.389 -0.1139

ATOM

9 C9 DRG

11.524 -9.818 6.328 -0.1102

ATOM

10 C10 DRG

10.237 -5.458 3.137 0.0493

ATOM

11 C11 DRG

9.240 -5.007 2.102 -0.1197

ATOM

12 C12 DRG

9.679 -4.531 0.880 -0.1370

ATOM

13 C13 DRG

8.766 -4.116 -0.072 -0.0696

ATOM

14 C14 DRG

7.412 -4.183 0.193 -0.1820

ATOM

15 C15 DRG

6.969 -4.655 1.419 0.1449

ATOM

16 C16 DRG

7.887 -5.071 2.373 -0.1338

ATOM

17 O1 DRG

5.637 -4.717 1.684 -0.3023

ATOM

18 C17 DRG

4.753 -4.196 0.690 0.0856

ATOM

19 C18 DRG

3.372 -4.835 0.851 -0.1291

ATOM

20 C19 DRG

2.436 -4.300 -0.238 0.1152

ATOM

21 N1 DRG

2.433 -2.832 -0.180 -0.6149

ATOM

22 C20 DRG

3.717 -2.119 -0.241 0.0933

ATOM

23 C21 DRG

4.638 -2.679 0.854 -0.1611

ATOM

24 C22 DRG

1.274 -2.151 -0.078 0.5681

ATOM

25 O2 DRG

0.227 -2.752 0.066 -0.5272

ATOM

26 C23 DRG

1.277 -0.677 -0.140 -0.1661

ATOM

27 C24 DRG

0.347 0.057 0.603 -0.0320

ATOM

28 C25 DRG

0.352 1.432 0.543 -0.1454

ATOM

29 C26 DRG

1.282 2.092 -0.257 0.1424

ATOM

30 C27 DRG

2.208 1.363 -0.998 -0.1803

ATOM

31 C28 DRG

2.208 -0.012 -0.942 -0.0671

ATOM

32 N2 DRG

1.284 3.481 -0.316 -0.4890

ATOM

33 C29 DRG

-0.030 3.993 -0.731 0.0193

ATOM

34 C30 DRG

-0.000 5.524 -0.724 0.0605

ATOM

35 O3 DRG

1.053 5.979 -1.578 -0.3803

ATOM

36 C31 DRG

2.347 5.499 -1.203 0.0608

ATOM

37 C32 DRG

2.341 3.968 -1.214 0.0110

ATOM

38 H1 DRG

12.147 -6.588 1.664 0.1245

ATOM

39 H2 DRG

11.399 -8.200 1.572 0.1230

ATOM

40 H3 DRG

10.573 -6.794 0.858 0.1232

ATOM

41 H4 DRG

12.309 -7.013 4.048 0.1336

ATOM

42 H5 DRG

10.823 -7.131 5.021 0.1308

ATOM

43 H6 DRG

10.346 -9.351 4.023 0.0942

ATOM

44 H7 DRG

11.832 -9.233 3.051 0.0950

ATOM

45 H8 DRG

14.016 -9.411 4.091 0.1237

ATOM

46 H9 DRG

15.324 -10.291 5.983 0.1293

ATOM

47 H10 DRG

14.197 -10.876 8.093 0.1295

ATOM

48 H11 DRG

11.763 -10.574 8.314 0.1294

ATOM

49 H12 DRG

10.457 -9.685 6.425 0.1241

ATOM

50 H13 DRG

11.160 -4.890 3.024 0.1399

ATOM

51 H14 DRG

9.828 -5.291 4.133 0.1364

ATOM

52 H15 DRG

10.737 -4.482 0.669 0.1328

ATOM

53 H16 DRG

9.112 -3.745 -1.025 0.1384

ATOM

54 H17 DRG

6.699 -3.863 -0.553 0.1405

ATOM

55 H18 DRG

7.544 -5.444 3.327 0.1387

ATOM

56 H19 DRG

5.146 -4.425 -0.301 0.0799

ATOM

57 H20 DRG

2.968 -4.585 1.832 0.0835

ATOM

58 H21 DRG

3.457 -5.917 0.757 0.0891

ATOM

59 H22 DRG

1.427 -4.674 -0.069 0.1079

ATOM

60 H23 DRG

2.790 -4.626 -1.216 0.0739

ATOM

61 H24 DRG

4.173 -2.271 -1.219 0.0749

ATOM

62 H25 DRG

3.552 -1.055 -0.073 0.1133

ATOM

63 H26 DRG

4.222 -2.450 1.835 0.0850

ATOM

64 H27 DRG

5.626 -2.227 0.762 0.0817

ATOM

65 H28 DRG

-0.374 -0.454 1.223 0.1365

ATOM

66 H29 DRG

-0.368 1.999 1.113 0.1350

ATOM

67 H30 DRG

2.928 1.878 -1.618 0.1351

ATOM

68 H31 DRG

2.928 -0.576 -1.517 0.1348

ATOM

69 H32 DRG

-0.258 3.638 -1.735 0.0587

ATOM

70 H33 DRG

-0.793 3.641 -0.037 0.0971

ATOM

71 H34 DRG

0.175 5.880 0.291 0.0645

ATOM

72 H35 DRG

-0.954 5.908 -1.085 0.1073

ATOM

73 H36 DRG

2.590 5.855 -0.201 0.0634

ATOM

74 H37 DRG

3.091 5.866 -1.910 0.1054

ATOM

75 H38 DRG

3.308 3.598 -0.873 0.0950

ATOM

76 H39 DRG

2.151 3.612 -2.227 0.0602

ATOM

77 N3 DRG

10.493 -6.903 2.955 -0.3956

ATOM

78 H40 DRG

9.595 -7.400 2.931 0.4288

===================================================================
=================
0586268
ZINC11911594
IUPAC NAME: ethyl 4-[4-[4-(imidazo[3,2-a]pyridin-3-ylmethylamino)-1piperidyl]benzoyl]piperazine-1-carboxylate
ATOM

1 C1 DRG

7.264 1.500 -4.048 -0.1547

ATOM

2 C2 DRG

5.952 2.228 -4.345 0.0823

ATOM

3 O1 DRG

4.893 1.674 -3.520 -0.3684

ATOM

4 C3 DRG

3.665 2.208 -3.660 0.6532

ATOM

5 O2 DRG

3.483 3.113 -4.451 -0.5692

ATOM

6 N1 DRG

2.638 1.740 -2.924 -0.5981

ATOM

7 C4 DRG

1.293 2.313 -3.067 0.1133

ATOM

8 C5 DRG

0.807 2.774 -1.687 0.0814

ATOM

9 N2 DRG

1.013 1.680 -0.728 -0.6094

ATOM

10 C6 DRG

2.359 1.110 -0.581 0.0972

ATOM

11 C7 DRG

2.843 0.646 -1.964 0.0987

ATOM

12 C8 DRG

-0.014 1.212 0.009 0.5620

ATOM

13 O3 DRG

0.143 0.240 0.722 -0.5262

ATOM

14 C9 DRG

-1.331 1.874 -0.056 -0.1466

ATOM

15 C10 DRG

-1.410 3.267 -0.146 -0.0631

ATOM

16 C11 DRG

-2.640 3.882 -0.213 -0.1748

ATOM

17 C12 DRG

-3.804 3.119 -0.177 0.1242

ATOM

18 C13 DRG

-3.728 1.732 -0.081 -0.1398

ATOM

19 C14 DRG

-2.502 1.111 -0.021 -0.0344

ATOM

20 N3 DRG

-5.044 3.744 -0.238 -0.4889

ATOM

21 C15 DRG

-5.878 3.371 0.911 0.0568

ATOM

22 C16 DRG

-7.281 3.957 0.738 -0.1385

ATOM

23 C17 DRG

-7.182 5.482 0.628 0.0245

ATOM

24 C18 DRG

-6.269 5.843 -0.547 -0.1401

ATOM

25 C19 DRG

-4.896 5.201 -0.336 0.0503

ATOM

26 C20 DRG

-9.224 6.254 1.675 0.0980

ATOM

27 C21 DRG

-10.589 6.832 1.404 -0.1785

ATOM

28 C22 DRG

-11.745 6.141 1.289 0.1016

ATOM

29 N4 DRG

-12.735 7.004 1.049 -0.4829

ATOM

30 C23 DRG

-12.241 8.233 1.008 0.2618

ATOM

31 N5 DRG

-10.891 8.156 1.234 -0.3505

ATOM

32 C24 DRG

-10.127 9.287 1.253 0.0258

ATOM

33 C25 DRG

-10.688 10.498 1.053 -0.1102

ATOM

34 C26 DRG

-12.069 10.611 0.822 -0.0835

ATOM

35 C27 DRG

-12.840 9.490 0.792 -0.0764

ATOM

36 H1 DRG

7.149 0.439 -4.269 0.0679

ATOM

37 H2 DRG

8.059 1.916 -4.667 0.0852

ATOM

38 H3 DRG

7.520 1.626 -2.996 0.0675

ATOM

39 H4 DRG

5.696 2.102 -5.397 0.0721

ATOM

40 H5 DRG

6.067 3.289 -4.124 0.0716

ATOM

41 H6 DRG

0.613 1.558 -3.460 0.0792

ATOM

42 H7 DRG

1.326 3.165 -3.747 0.1113

ATOM

43 H8 DRG

-0.253 3.023 -1.737 0.1099

ATOM

44 H9 DRG

1.375 3.650 -1.371 0.0802

ATOM

45 H10 DRG

3.037 1.869 -0.189 0.0784

ATOM

46 H11 DRG

2.325 0.261 0.101 0.1112

ATOM

47 H12 DRG

2.274 -0.229 -2.279 0.0794

ATOM

48 H13 DRG

3.903 0.395 -1.917 0.1087

ATOM

49 H14 DRG

-0.508 3.860 -0.169 0.1364

ATOM

50 H15 DRG

-2.701 4.957 -0.288 0.1340

ATOM

51 H16 DRG

-4.633 1.143 -0.055 0.1346

ATOM

52 H17 DRG

-2.444 0.035 0.053 0.1390

ATOM

53 H18 DRG

-5.944 2.285 0.975 0.1067

ATOM

54 H19 DRG

-5.432 3.762 1.826 0.0594

ATOM

55 H20 DRG

-7.895 3.694 1.599 0.0992

ATOM

56 H21 DRG

-7.734 3.556 -0.169 0.1011

ATOM

57 H22 DRG

-6.766 5.887 1.551 0.1389

ATOM

58 H23 DRG

-6.160 6.926 -0.603 0.0970

ATOM

59 H24 DRG

-6.706 5.471 -1.474 0.1001

ATOM

60 H25 DRG

-4.454 5.584 0.585 0.0609

ATOM

61 H26 DRG

-4.248 5.445 -1.178 0.1070

ATOM

62 H27 DRG

-9.330 5.300 2.192 0.1541

ATOM

63 H28 DRG

-8.654 6.943 2.298 0.1324

ATOM

64 H29 DRG

-11.849 5.070 1.376 0.1914

ATOM

65 H30 DRG

-9.064 9.212 1.429 0.1638

ATOM

66 H31 DRG

-10.072 11.385 1.071 0.1626

ATOM

67 H32 DRG

-12.515 11.581 0.663 0.1566

ATOM

68 H33 DRG

-13.903 9.565 0.617 0.1644

ATOM

69 N6 DRG

-8.523 6.048 0.393 -0.5205

ATOM

70 H34 DRG

-9.067 5.401 -0.190 0.4349

ATOM

71 H35 DRG

-8.430 6.949 -0.090 0.4266

===================================================================
=================
0444531
ZINC12037125
IUPAC NAME: N-[(1S)-1-[7-[(4-benzyloxyphenyl)methyl]-5,6,8,9-tetrahydro[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-2-methyl-benzamide
ATOM

1 C1 DRG

-0.502 1.454 0.081 -0.1230

ATOM

2 C2 DRG

-0.230 -0.027 0.036 -0.0175

ATOM

3 C3 DRG

-0.340 -0.715 -1.155 -0.1305

ATOM

4 C4 DRG

-0.086 -2.074 -1.199 -0.0801

ATOM

5 C5 DRG

0.269 -2.755 -0.049 -0.1336

ATOM

6 C6 DRG

0.378 -2.081 1.150 -0.0802

ATOM

7 C7 DRG

0.128 -0.708 1.200 -0.1517

ATOM

8 C8 DRG

0.242 0.021 2.481 0.5702

ATOM

9 O1 DRG

0.135 1.231 2.503 -0.5262

ATOM

10 N1 DRG

0.465 -0.657 3.625 -0.7224

ATOM

11 C9 DRG

0.578 0.065 4.894 0.2361

ATOM

12 H1 DRG

1.064 1.026 4.724 0.1059

ATOM

13 C10 DRG

-0.818 0.296 5.476 -0.1623

ATOM

14 C11 DRG

1.398 -0.748 5.864 0.1924

ATOM

15 N2 DRG

1.283 -2.030 6.092 -0.2670

ATOM

16 N3 DRG

2.150 -2.393 6.973 -0.2494

ATOM

17 C12 DRG

2.855 -1.363 7.340 0.1498

ATOM

18 N4 DRG

2.391 -0.289 6.654 -0.4778

ATOM

19 C13 DRG

2.863 1.089 6.792 0.0820

ATOM

20 C14 DRG

4.331 1.074 7.230 -0.0252

ATOM

21 C15 DRG

3.794 -0.139 9.271 -0.0094

ATOM

22 C16 DRG

3.993 -1.329 8.327 -0.0506

ATOM

23 C17 DRG

3.832 2.278 9.268 0.0484

ATOM

24 C18 DRG

4.183 2.362 10.731 -0.2121

ATOM

25 C19 DRG

3.343 1.803 11.676 -0.0472

ATOM

26 C20 DRG

3.666 1.873 13.017 -0.2098

ATOM

27 C21 DRG

4.829 2.516 13.417 0.1754

ATOM

28 C22 DRG

5.667 3.082 12.467 -0.1496

ATOM

29 C23 DRG

5.343 3.004 11.127 -0.0486

ATOM

30 O2 DRG

5.146 2.592 14.736 -0.2983

ATOM

31 C24 DRG

4.237 1.987 15.658 0.1021

ATOM

32 C25 DRG

4.750 2.169 17.063 -0.1106

ATOM

33 C26 DRG

5.581 1.218 17.624 -0.0941

ATOM

34 C27 DRG

6.056 1.387 18.911 -0.1211

ATOM

35 C28 DRG

5.691 2.503 19.641 -0.1011

ATOM

36 C29 DRG

4.856 3.452 19.082 -0.1206

ATOM

37 C30 DRG

4.385 3.285 17.793 -0.0937

ATOM

38 H2 DRG

0.441 1.999 0.018 0.0757

ATOM

39 H3 DRG

-1.138 1.732 -0.759 0.0619

ATOM

40 H4 DRG

-1.004 1.703 1.016 0.0934

ATOM

41 H5 DRG

-0.621 -0.190 -2.056 0.1331

ATOM

42 H6 DRG

-0.170 -2.606 -2.135 0.1315

ATOM

43 H7 DRG

0.462 -3.817 -0.089 0.1315

ATOM

44 H8 DRG

0.655 -2.614 2.047 0.1243

ATOM

45 H9 DRG

0.551 -1.623 3.607 0.4117

ATOM

46 H10 DRG

-0.734 0.834 6.420 0.0661

ATOM

47 H11 DRG

-1.411 0.884 4.775 0.0844

ATOM

48 H12 DRG

-1.304 -0.664 5.646 0.0753

ATOM

49 H13 DRG

2.265 1.610 7.539 0.1135

ATOM

50 H14 DRG

2.775 1.599 5.832 0.1425

ATOM

51 H15 DRG

4.831 1.964 6.850 0.1591

ATOM

52 H16 DRG

4.818 0.185 6.830 0.1451

ATOM

53 H17 DRG

2.727 0.037 9.412 0.1323

ATOM

54 H18 DRG

4.255 -0.358 10.233 0.1477

ATOM

55 H19 DRG

4.005 -2.254 8.903 0.1478

ATOM

56 H20 DRG

4.937 -1.217 7.792 0.1132

ATOM

57 H21 DRG

4.231 3.149 8.748 0.1411

ATOM

58 H22 DRG

2.748 2.253 9.156 0.1341

ATOM

59 H23 DRG

2.436 1.306 11.365 0.1307

ATOM

60 H24 DRG

3.012 1.432 13.755 0.1410

ATOM

61 H25 DRG

6.573 3.583 12.776 0.1446

ATOM

62 H26 DRG

5.995 3.444 10.387 0.1388

ATOM

63 H27 DRG

3.258 2.458 15.564 0.0774

ATOM

64 H28 DRG

4.150 0.923 15.438 0.0770

ATOM

65 H29 DRG

5.862 0.344 17.055 0.1236

ATOM

66 H30 DRG

6.709 0.646 19.348 0.1290

ATOM

67 H31 DRG

6.059 2.634 20.648 0.1290

ATOM

68 H32 DRG

4.571 4.324 19.652 0.1293

ATOM

69 H33 DRG

3.732 4.026 17.356 0.1242

ATOM

70 N5 DRG

4.447 1.062 8.707 -0.3967

ATOM

71 H34 DRG

5.442 1.046 8.960 0.4380

===================================================================
=================
0029350
ZINC12183342
IUPAC NAME: 4-[4-[2-(2,4-dimethoxyphenyl)ethylamino]-1-piperidyl]-N-(2morpholinoethyl)benzamide
ATOM

1 C1 DRG

-14.925 -4.208 -7.208 0.0230

ATOM

2 O1 DRG

-13.977 -5.216 -6.849 -0.3103

ATOM

3 C2 DRG

-13.345 -5.071 -5.655 0.1872

ATOM

4 C3 DRG

-13.631 -3.980 -4.845 -0.2412

ATOM

5 C4 DRG

-12.987 -3.832 -3.632 -0.0284

ATOM

6 C5 DRG

-12.058 -4.769 -3.221 -0.1825

ATOM

7 C6 DRG

-11.765 -5.858 -4.029 0.1778

ATOM

8 C7 DRG

-12.413 -6.012 -5.245 -0.2428

ATOM

9 O2 DRG

-10.847 -6.776 -3.627 -0.3190

ATOM

10 C8 DRG

-10.595 -7.871 -4.509 0.0216

ATOM

11 C9 DRG

-11.358 -4.604 -1.896 -0.0832

ATOM

12 C10 DRG

-10.015 -3.904 -2.113 -0.0023

ATOM

13 C11 DRG

-8.037 -3.072 -0.992 0.0266

ATOM

14 C12 DRG

-7.107 -3.456 0.163 -0.1417

ATOM

15 C13 DRG

-5.781 -2.708 0.014 0.0503

ATOM

16 N1 DRG

-6.030 -1.261 0.023 -0.4900

ATOM

17 C14 DRG

-6.882 -0.862 -1.104 0.0579

ATOM

18 C15 DRG

-8.241 -1.555 -0.989 -0.1399

ATOM

19 C16 DRG

-4.836 -0.549 0.022 0.1410

ATOM

20 C17 DRG

-4.856 0.843 0.029 -0.1430

ATOM

21 C18 DRG

-3.676 1.550 0.028 -0.0239

ATOM

22 C19 DRG

-2.455 0.869 0.018 -0.1656

ATOM

23 C20 DRG

-2.438 -0.529 0.005 -0.0539

ATOM

24 C21 DRG

-3.621 -1.230 0.013 -0.1784

ATOM

25 C22 DRG

-1.187 1.624 0.016 0.5700

ATOM

26 O3 DRG

-1.204 2.840 0.023 -0.5186

ATOM

27 N2 DRG

-0.011 0.966 0.007 -0.7322

ATOM

28 C23 DRG

1.247 1.715 -0.001 0.0947

ATOM

29 C24 DRG

2.424 0.737 -0.017 -0.0164

ATOM

30 C25 DRG

3.845 2.238 -1.280 -0.0452

ATOM

31 C26 DRG

5.140 3.052 -1.222 0.0346

ATOM

32 O4 DRG

6.240 2.171 -0.974 -0.3547

ATOM

33 C27 DRG

6.118 1.426 0.241 0.0337

ATOM

34 C28 DRG

4.832 0.596 0.198 -0.0374

ATOM

35 H1 DRG

-15.355 -4.444 -8.181 0.1095

ATOM

36 H2 DRG

-15.716 -4.171 -6.460 0.0625

ATOM

37 H3 DRG

-14.425 -3.240 -7.257 0.0610

ATOM

38 H4 DRG

-14.356 -3.247 -5.165 0.1377

ATOM

39 H5 DRG

-13.210 -2.983 -3.004 0.1354

ATOM

40 H6 DRG

-12.189 -6.861 -5.874 0.1430

ATOM

41 H7 DRG

-9.844 -8.528 -4.069 0.1067

ATOM

42 H8 DRG

-11.518 -8.430 -4.667 0.0648

ATOM

43 H9 DRG

-10.231 -7.492 -5.464 0.0621

ATOM

44 H10 DRG

-11.189 -5.584 -1.450 0.0966

ATOM

45 H11 DRG

-11.978 -4.004 -1.230 0.0928

ATOM

46 H12 DRG

-10.184 -2.924 -2.559 0.1295

ATOM

47 H13 DRG

-9.396 -4.504 -2.779 0.1314

ATOM

48 H14 DRG

-7.589 -3.379 -1.937 0.1377

ATOM

49 H15 DRG

-6.924 -4.530 0.141 0.1007

ATOM

50 H16 DRG

-7.573 -3.187 1.111 0.1007

ATOM

51 H17 DRG

-5.309 -2.989 -0.927 0.0617

ATOM

52 H18 DRG

-5.122 -2.968 0.843 0.1060

ATOM

53 H19 DRG

-7.023 0.219 -1.088 0.1065

ATOM

54 H20 DRG

-6.405 -1.151 -2.040 0.0604

ATOM

55 H21 DRG

-8.868 -1.271 -1.834 0.0996

ATOM

56 H22 DRG

-8.725 -1.255 -0.059 0.1011

ATOM

57 H23 DRG

-5.800 1.368 0.036 0.1385

ATOM

58 H24 DRG

-3.692 2.630 0.035 0.1443

ATOM

59 H25 DRG

-1.496 -1.058 -0.007 0.1262

ATOM

60 H26 DRG

-3.609 -2.310 0.007 0.1365

ATOM

61 H27 DRG

0.002 -0.004 0.002 0.4064

ATOM

62 H28 DRG

1.288 2.348 -0.888 0.0915

ATOM

63 H29 DRG

1.305 2.338 0.892 0.0923

ATOM

64 H30 DRG

2.383 0.105 0.870 0.1389

ATOM

65 H31 DRG

2.366 0.115 -0.910 0.1393

ATOM

66 H32 DRG

3.890 1.541 -2.117 0.1428

ATOM

67 H33 DRG

2.998 2.911 -1.412 0.1426

ATOM

68 H34 DRG

5.073 3.786 -0.418 0.0835

ATOM

69 H35 DRG

5.292 3.564 -2.172 0.1441

ATOM

70 H36 DRG

6.079 2.113 1.087 0.0831

ATOM

71 H37 DRG

6.976 0.763 0.349 0.1443

ATOM

72 H38 DRG

4.706 0.071 1.144 0.1428

ATOM

73 H39 DRG

4.894 -0.127 -0.616 0.1420

ATOM

74 N3 DRG

-9.337 -3.746 -0.813 -0.5172

ATOM

75 H40 DRG

-9.184 -4.672 -0.396 0.4334

ATOM

76 H41 DRG

-9.927 -3.183 -0.189 0.4319

ATOM

77 N4 DRG

3.687 1.507 -0.005 -0.3928

ATOM

78 H42 DRG

3.657 2.184 0.767 0.4305

===================================================================
=================
0109051
ZINC12208575
IUPAC NAME: 4-[4-[(1-methylindolin-5-yl)methylamino]-1-piperidyl]-N-(2morpholinoethyl)benzamide
ATOM

1 C1 DRG

-15.422 -7.441 2.207 0.0118

ATOM

2 N1 DRG

-15.075 -6.305 1.341 -0.4797

ATOM

3 C2 DRG

-15.973 -5.156 1.589 0.0414

ATOM

4 C3 DRG

-15.062 -3.944 1.287 -0.0895

ATOM

5 C4 DRG

-13.673 -4.495 1.543 -0.1402

ATOM

6 C5 DRG

-13.760 -5.882 1.572 0.1427

ATOM

7 C6 DRG

-12.607 -6.628 1.803 -0.1412

ATOM

8 C7 DRG

-11.397 -5.995 1.996 -0.0601

ATOM

9 C8 DRG

-11.320 -4.615 1.960 -0.2044

ATOM

10 C9 DRG

-12.462 -3.866 1.738 -0.0497

ATOM

11 C10 DRG

-9.995 -3.927 2.168 0.0585

ATOM

12 C11 DRG

-8.027 -3.083 1.037 0.0252

ATOM

13 C12 DRG

-7.109 -3.455 -0.130 -0.1419

ATOM

14 C13 DRG

-5.781 -2.708 0.014 0.0505

ATOM

15 N2 DRG

-6.030 -1.261 0.023 -0.4902

ATOM

16 C14 DRG

-6.871 -0.874 1.163 0.0579

ATOM

17 C15 DRG

-8.232 -1.566 1.053 -0.1401

ATOM

18 C16 DRG

-4.836 -0.549 0.022 0.1412

ATOM

19 C17 DRG

-4.856 0.843 0.029 -0.1430

ATOM

20 C18 DRG

-3.676 1.550 0.028 -0.0239

ATOM

21 C19 DRG

-2.455 0.869 0.018 -0.1656

ATOM

22 C20 DRG

-2.438 -0.529 0.005 -0.0538

ATOM

23 C21 DRG

-3.621 -1.230 0.013 -0.1786

ATOM

24 C22 DRG

-1.187 1.624 0.016 0.5700

ATOM

25 O1 DRG

-1.204 2.840 0.023 -0.5186

ATOM

26 N3 DRG

-0.011 0.966 0.007 -0.7322

ATOM

27 C23 DRG

1.247 1.715 -0.001 0.0947

ATOM

28 C24 DRG

2.424 0.737 -0.017 -0.0164

ATOM

29 C25 DRG

3.845 2.238 -1.280 -0.0453

ATOM

30 C26 DRG

5.140 3.052 -1.222 0.0347

ATOM

31 O2 DRG

6.240 2.171 -0.974 -0.3546

ATOM

32 C27 DRG

6.118 1.426 0.241 0.0338

ATOM

33 C28 DRG

4.832 0.596 0.198 -0.0374

ATOM

34 H1 DRG

-15.329 -7.143 3.251 0.0476

ATOM

35 H2 DRG

-16.448 -7.750 2.007 0.0879

ATOM

36 H3 DRG

-14.746 -8.272 2.004 0.0805

ATOM

37 H4 DRG

-16.304 -5.142 2.628 0.0716

ATOM

38 H5 DRG

-16.827 -5.176 0.913 0.1069

ATOM

39 H6 DRG

-15.281 -3.119 1.964 0.0910

ATOM

40 H7 DRG

-15.168 -3.632 0.248 0.0959

ATOM

41 H8 DRG

-12.660 -7.707 1.832 0.1346

ATOM

42 H9 DRG

-10.506 -6.578 2.174 0.1334

ATOM

43 H10 DRG

-12.404 -2.788 1.715 0.1299

ATOM

44 H11 DRG

-9.369 -4.534 2.822 0.1345

ATOM

45 H12 DRG

-10.160 -2.952 2.627 0.1334

ATOM

46 H13 DRG

-7.570 -3.400 1.975 0.1385

ATOM

47 H14 DRG

-7.584 -3.174 -1.070 0.1003

ATOM

48 H15 DRG

-6.925 -4.529 -0.121 0.1005

ATOM

49 H16 DRG

-5.130 -2.959 -0.823 0.1057

ATOM

50 H17 DRG

-5.300 -2.999 0.948 0.0619

ATOM

51 H18 DRG

-6.385 -1.174 2.092 0.0608

ATOM

52 H19 DRG

-7.012 0.207 1.160 0.1064

ATOM

53 H20 DRG

-8.724 -1.256 0.131 0.1007

ATOM

54 H21 DRG

-8.850 -1.291 1.907 0.0998

ATOM

55 H22 DRG

-5.800 1.368 0.036 0.1385

ATOM

56 H23 DRG

-3.692 2.630 0.035 0.1442

ATOM

57 H24 DRG

-1.496 -1.058 -0.007 0.1261

ATOM

58 H25 DRG

-3.609 -2.310 0.007 0.1365

ATOM

59 H26 DRG

0.002 -0.004 0.002 0.4064

ATOM

60 H27 DRG

1.288 2.348 -0.888 0.0918

ATOM

61 H28 DRG

1.305 2.338 0.892 0.0920

ATOM

62 H29 DRG

2.383 0.105 0.870 0.1385

ATOM

63 H30 DRG

2.366 0.115 -0.910 0.1397

ATOM

64 H31 DRG

3.890 1.541 -2.117 0.1431

ATOM

65 H32 DRG

2.998 2.911 -1.412 0.1428

ATOM

66 H33 DRG

5.073 3.786 -0.418 0.0834

ATOM

67 H34 DRG

5.292 3.564 -2.172 0.1443

ATOM

68 H35 DRG

6.079 2.113 1.087 0.0829

ATOM

69 H36 DRG

6.976 0.763 0.349 0.1442

ATOM

70 H37 DRG

4.706 0.071 1.144 0.1425

ATOM

71 H38 DRG

4.894 -0.127 -0.616 0.1421

ATOM

72 N4 DRG

-9.329 -3.755 0.863 -0.5170

ATOM

73 H39 DRG

-9.925 -3.186 0.251 0.4314

ATOM

74 H40 DRG

-9.180 -4.677 0.435 0.4316

ATOM

75 N5 DRG

3.687 1.507 -0.005 -0.3928

ATOM

76 H41 DRG

3.657 2.184 0.767 0.4302

===================================================================
=================
0584824
ZINC12243606
IUPAC NAME: 5-[1-[(4-ethylphenyl)methyl]-4-hydroxy-4-piperidyl]-N-methyl-N-[2-(2pyridyl)ethyl]benzofuran-2-carboxamide
ATOM

1 C1 DRG

-12.284 19.528 -5.446 -0.1501

ATOM

2 C2 DRG

-11.357 18.319 -5.584 -0.0984

ATOM

3 C3 DRG

-10.454 18.237 -4.380 -0.0402

ATOM

4 C4 DRG

-10.848 17.516 -3.269 -0.1149

ATOM

5 C5 DRG

-10.020 17.441 -2.165 -0.0915

ATOM

6 C6 DRG

-8.797 18.086 -2.173 -0.1701

ATOM

7 C7 DRG

-8.406 18.812 -3.282 -0.0891

ATOM

8 C8 DRG

-9.232 18.883 -4.388 -0.1144

ATOM

9 C9 DRG

-7.894 18.004 -0.969 0.0507

ATOM

10 C10 DRG

-5.956 16.862 -0.075 0.0013

ATOM

11 C11 DRG

-4.967 15.723 -0.332 -0.1339

ATOM

12 C12 DRG

-5.715 14.387 -0.300 0.1789

ATOM

13 C13 DRG

-6.833 14.410 -1.346 -0.1700

ATOM

14 C14 DRG

-7.767 15.588 -1.060 -0.0018

ATOM

15 C15 DRG

-4.757 13.266 -0.612 -0.1449

ATOM

16 C16 DRG

-3.667 13.501 -1.439 -0.0835

ATOM

17 C17 DRG

-2.779 12.490 -1.737 -0.0968

ATOM

18 C18 DRG

-2.973 11.220 -1.207 0.0735

ATOM

19 C19 DRG

-4.079 10.987 -0.370 -0.1339

ATOM

20 C20 DRG

-4.968 12.026 -0.079 -0.0425

ATOM

21 C21 DRG

-3.997 9.578 0.014 -0.1147

ATOM

22 C22 DRG

-2.890 9.086 -0.598 -0.0104

ATOM

23 O1 DRG

-2.290 10.063 -1.311 -0.1743

ATOM

24 C23 DRG

-2.412 7.700 -0.495 0.5923

ATOM

25 O2 DRG

-3.083 6.867 0.085 -0.4984

ATOM

26 N1 DRG

-1.232 7.351 -1.044 -0.6048

ATOM

27 C24 DRG

-0.370 8.375 -1.640 0.0732

ATOM

28 C25 DRG

-0.810 5.948 -1.045 0.1244

ATOM

29 C26 DRG

-0.014 5.653 0.228 -0.0833

ATOM

30 C27 DRG

0.419 4.210 0.227 0.1274

ATOM

31 C28 DRG

1.758 3.899 0.373 -0.1688

ATOM

32 C29 DRG

2.146 2.568 0.371 -0.0718

ATOM

33 C30 DRG

1.168 1.595 0.222 -0.1746

ATOM

34 C31 DRG

-0.150 1.983 0.075 0.1048

ATOM

35 N2 DRG

-0.483 3.259 0.087 -0.4797

ATOM

36 O3 DRG

-6.279 14.186 0.998 -0.5481

ATOM

37 H1 DRG

-12.937 19.586 -6.317 0.0674

ATOM

38 H2 DRG

-12.889 19.420 -4.545 0.0580

ATOM

39 H3 DRG

-11.688 20.437 -5.377 0.0580

ATOM

40 H4 DRG

-10.753 18.426 -6.485 0.0801

ATOM

41 H5 DRG

-11.954 17.409 -5.653 0.0800

ATOM

42 H6 DRG

-11.803 17.011 -3.263 0.1345

ATOM

43 H7 DRG

-10.327 16.878 -1.296 0.1307

ATOM

44 H8 DRG

-7.453 19.320 -3.287 0.1310

ATOM

45 H9 DRG

-8.925 19.447 -5.257 0.1346

ATOM

46 H10 DRG

-8.498 17.898 -0.068 0.1365

ATOM

47 H11 DRG

-7.297 18.913 -0.900 0.1349

ATOM

48 H12 DRG

-6.409 16.734 0.909 0.1397

ATOM

49 H13 DRG

-5.430 17.815 -0.111 0.1311

ATOM

50 H14 DRG

-4.198 15.727 0.440 0.1238

ATOM

51 H15 DRG

-4.503 15.857 -1.309 0.1036

ATOM

52 H16 DRG

-6.400 14.523 -2.339 0.0994

ATOM

53 H17 DRG

-7.396 13.478 -1.297 0.1156

ATOM

54 H18 DRG

-8.212 15.467 -0.072 0.1354

ATOM

55 H19 DRG

-8.556 15.617 -1.812 0.1301

ATOM

56 H20 DRG

-3.513 14.486 -1.852 0.1378

ATOM

57 H21 DRG

-1.935 12.685 -2.382 0.1420

ATOM

58 H22 DRG

-5.818 11.848 0.563 0.1309

ATOM

59 H23 DRG

-4.680 9.039 0.654 0.1746

ATOM

60 H24 DRG

-0.681 8.558 -2.668 0.0642

ATOM

61 H25 DRG

-0.452 9.298 -1.065 0.0787

ATOM

62 H26 DRG

0.664 8.031 -1.628 0.0824

ATOM

63 H27 DRG

-0.185 5.757 -1.917 0.0838

ATOM

64 H28 DRG

-1.689 5.304 -1.081 0.1012

ATOM

65 H29 DRG

-0.640 5.844 1.100 0.0892

ATOM

66 H30 DRG

0.865 6.297 0.264 0.0812

ATOM

67 H31 DRG

2.492 4.682 0.486 0.1343

ATOM

68 H32 DRG

3.185 2.295 0.483 0.1364

ATOM

69 H33 DRG

1.435 0.549 0.216 0.1372

ATOM

70 H34 DRG

-0.916 1.232 -0.046 0.1583

ATOM

71 H35 DRG

-6.770 13.358 1.089 0.3904

ATOM

72 N3 DRG

-6.992 16.845 -1.130 -0.3921

ATOM

73 H36 DRG

-6.534 16.903 -2.047 0.4234

===================================================================
=================
0238002
ZINC12407567
IUPAC NAME: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-cyano-4-oxo-6-phenyl-1Hpyrimidin-2-yl)sulfanyl]acetamide
ATOM

1 C1 DRG

9.669 -15.554 -8.413 -0.1182

ATOM

2 C2 DRG

8.484 -15.057 -8.922 -0.1213

ATOM

3 C3 DRG

7.823 -14.037 -8.263 -0.1006

ATOM

4 C4 DRG

8.347 -13.514 -7.096 -0.0695

ATOM

5 C5 DRG

9.535 -14.008 -6.590 -0.1006

ATOM

6 C6 DRG

10.193 -15.032 -7.245 -0.1213

ATOM

7 C7 DRG

7.627 -12.401 -6.378 -0.0691

ATOM

8 S1 DRG

6.463 -13.109 -5.180 0.0062

ATOM

9 C8 DRG

5.711 -11.701 -4.434 -0.0681

ATOM

10 N1 DRG

5.911 -10.410 -4.657 -0.2404

ATOM

11 N2 DRG

5.280 -9.519 -4.026 -0.3674

ATOM

12 C9 DRG

4.380 -9.817 -3.103 0.3681

ATOM

13 S2 DRG

4.464 -11.605 -3.153 -0.0640

ATOM

14 N3 DRG

3.595 -8.979 -2.314 -0.6475

ATOM

15 C10 DRG

3.700 -7.642 -2.441 0.4873

ATOM

16 O1 DRG

4.478 -7.167 -3.241 -0.5512

ATOM

17 C11 DRG

2.851 -6.735 -1.587 -0.1709

ATOM

18 S3 DRG

ATOM

19 C12 DRG

2.120 -4.195 -0.877 0.3642

ATOM

20 N4 DRG

2.089 -2.836 -0.865 -0.5181

ATOM

21 C13 DRG

1.252 -2.158 -0.021 0.3028

ATOM

22 C14 DRG

0.430 -2.890 0.836 -0.2291

ATOM

23 C15 DRG

0.505 -4.358 0.773 0.5545

ATOM

24 O2 DRG

-0.196 -5.047 1.497 -0.5140

ATOM

25 N5 DRG

1.359 -4.926 -0.090 -0.6282

ATOM

26 C16 DRG

-0.462 -2.234 1.744 0.2889

ATOM

27 N6 DRG

-1.169 -1.713 2.465 -0.4235

ATOM

28 C17 DRG

1.223 -0.683 -0.013 -0.0662

ATOM

29 C18 DRG

0.002 -0.004 0.002 -0.0824

ATOM

30 C19 DRG

-0.017 1.375 0.010 -0.1218

ATOM

31 C20 DRG

1.170 2.086 0.002 -0.0985

ATOM

32 C21 DRG

2.384 1.421 -0.013 -0.1253

ATOM

33 C22 DRG

2.418 0.042 -0.021 -0.0656

ATOM

34 H1 DRG

10.184 -16.352 -8.927 0.1208

3.220 -5.009 -1.988 0.1486

ATOM

35 H2 DRG

8.074 -15.465 -9.833 0.1229

ATOM

36 H3 DRG

6.897 -13.648 -8.661 0.1263

ATOM

37 H4 DRG

9.947 -13.596 -5.680 0.1262

ATOM

38 H5 DRG

11.119 -15.421 -6.847 0.1230

ATOM

39 H6 DRG

8.359 -11.772 -5.851 0.1011

ATOM

40 H7 DRG

7.076 -11.790 -7.108 0.1011

ATOM

41 H8 DRG

1.788 -6.938 -1.782 0.1219

ATOM

42 H9 DRG

3.071 -6.920 -0.525 0.1219

ATOM

43 H10 DRG

-0.925 -0.558 0.007 0.1241

ATOM

44 H11 DRG

-0.960 1.901 0.017 0.1282

ATOM

45 H12 DRG

1.150 3.166 0.008 0.1262

ATOM

46 H13 DRG

3.306 1.983 -0.019 0.1301

ATOM

47 H14 DRG

3.365 -0.476 -0.032 0.1351

ATOM

48 H15 DRG

1.417 -6.024 -0.133 0.4532

===================================================================
=================
0116784
ZINC13081002
IUPAC NAME: 1-(3,4-dimethoxyphenyl)-N-[4-[6-[(3,4dimethoxyphenyl)methyleneamino]-1H-benzimidazol-2-yl]phenyl]methanimine
ATOM

1 C1 DRG

-6.371 14.559 0.249 0.0233

ATOM

2 O1 DRG

-6.857 13.564 -0.654 -0.3027

ATOM

3 C2 DRG

-6.203 12.373 -0.669 0.1272

ATOM

4 C3 DRG

-5.116 12.170 0.170 -0.1857

ATOM

5 C4 DRG

-4.452 10.963 0.162 -0.0560

ATOM

6 C5 DRG

-4.866 9.942 -0.700 -0.0875

ATOM

7 C6 DRG

-5.963 10.148 -1.545 -0.1381

ATOM

8 C7 DRG

-6.626 11.359 -1.527 0.0915

ATOM

9 O2 DRG

-7.692 11.563 -2.347 -0.3047

ATOM

10 C8 DRG

-8.070 10.480 -3.200 0.0241

ATOM

11 C9 DRG

-4.156 8.655 -0.714 0.2183

ATOM

12 N1 DRG

-3.135 8.465 0.075 -0.4854

ATOM

13 C10 DRG

-2.475 7.268 0.063 0.1061

ATOM

14 C11 DRG

-1.077 7.241 0.050 -0.1040

ATOM

15 C12 DRG

-0.417 6.045 0.038 -0.0526

ATOM

16 C13 DRG

-1.140 4.848 0.038 -0.0414

ATOM

17 C14 DRG

-2.537 4.875 0.045 -0.0825

ATOM

18 C15 DRG

-3.197 6.071 0.063 -0.1510

ATOM

19 C16 DRG

-0.427 3.555 0.024 0.3284

ATOM

20 N2 DRG

-1.027 2.323 0.019 -0.5973

ATOM

21 H1 DRG

-2.011 2.141 0.021 0.4299

ATOM

22 C17 DRG

-0.017 1.380 0.010 0.0652

ATOM

23 C18 DRG

0.002 -0.004 0.002 -0.0974

ATOM

24 C19 DRG

1.224 -0.676 -0.013 0.1022

ATOM

25 C20 DRG

2.424 0.048 -0.021 -0.1522

ATOM

26 C21 DRG

2.412 1.410 -0.013 -0.0460

ATOM

27 C22 DRG

1.193 2.101 0.002 0.0492

ATOM

28 N3 DRG

0.877 3.412 0.012 -0.4761

ATOM

29 N4 DRG

1.250 -2.043 -0.020 -0.4795

ATOM

30 C23 DRG

2.054 -2.675 -0.830 0.2119

ATOM

31 C24 DRG

2.083 -4.146 -0.838 -0.0831

ATOM

32 C25 DRG

1.253 -4.868 0.027 -0.0586

ATOM

33 C26 DRG

1.278 -6.246 0.014 -0.1853

ATOM

34 C27 DRG

2.133 -6.920 -0.848 0.1245

ATOM

35 C28 DRG

2.966 -6.207 -1.708 0.0920

ATOM

36 C29 DRG

2.944 -4.826 -1.706 -0.1391

ATOM

37 O3 DRG

3.802 -6.872 -2.551 -0.3052

ATOM

38 C30 DRG

4.628 -6.078 -3.405 0.0241

ATOM

39 O4 DRG

2.157 -8.278 -0.852 -0.3032

ATOM

40 C31 DRG

1.277 -8.946 0.055 0.0237

ATOM

41 H2 DRG

-5.335 14.797 0.005 0.0583

ATOM

42 H3 DRG

-6.980 15.459 0.160 0.1035

ATOM

43 H4 DRG

-6.426 14.182 1.270 0.0581

ATOM

44 H5 DRG

-4.792 12.958 0.833 0.1414

ATOM

45 H6 DRG

-3.609 10.806 0.819 0.1422

ATOM

46 H7 DRG

-6.289 9.361 -2.210 0.1418

ATOM

47 H8 DRG

-8.931 10.774 -3.800 0.1027

ATOM

48 H9 DRG

-7.238 10.228 -3.858 0.0562

ATOM

49 H10 DRG

-8.329 9.613 -2.593 0.0559

ATOM

50 H11 DRG

-4.481 7.866 -1.376 0.1107

ATOM

51 H12 DRG

-0.518 8.165 0.050 0.1385

ATOM

52 H13 DRG

0.662 6.023 0.027 0.1454

ATOM

53 H14 DRG

-3.095 3.951 0.040 0.1230

ATOM

54 H15 DRG

-4.277 6.092 0.072 0.1299

ATOM

55 H16 DRG

-0.924 -0.560 0.007 0.1306

ATOM

56 H17 DRG

3.367 -0.479 -0.032 0.1317

ATOM

57 H18 DRG

3.342 1.958 -0.019 0.1353

ATOM

58 H19 DRG

2.698 -2.119 -1.495 0.1110

ATOM

59 H20 DRG

0.590 -4.346 0.701 0.1414

ATOM

60 H21 DRG

0.634 -6.802 0.678 0.1403

ATOM

61 H22 DRG

3.589 -4.273 -2.372 0.1421

ATOM

62 H23 DRG

5.270 -5.439 -2.799 0.0564

ATOM

63 H24 DRG

5.244 -6.730 -4.024 0.1023

ATOM

64 H25 DRG

3.999 -5.458 -4.044 0.0561

ATOM

65 H26 DRG

1.397 -10.024 -0.051 0.1030

ATOM

66 H27 DRG

1.517 -8.652 1.076 0.0578

ATOM

67 H28 DRG

0.247 -8.670 -0.170 0.0576

===================================================================
=================
0186738
ZINC14879312
IUPAC NAME: N-[(1S)-1-[7-[[4-(o-tolyl)phenyl]methyl]-5,6,8,9-tetrahydro[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-3-phenyl-propanamide
ATOM

1 C1 DRG

2.780 3.530 -1.938 -0.1225

ATOM

2 C2 DRG

3.860 3.188 -0.944 -0.0704

ATOM

3 C3 DRG

5.048 3.892 -0.943 -0.1201

ATOM

4 C4 DRG

6.042 3.576 -0.035 -0.1132

ATOM

5 C5 DRG

5.850 2.556 0.881 -0.1249

ATOM

6 C6 DRG

4.665 1.849 0.892 -0.1024

ATOM

7 C7 DRG

3.660 2.164 -0.021 -0.0542

ATOM

8 C8 DRG

2.384 1.408 -0.013 -0.0381

ATOM

9 C9 DRG

1.168 2.088 0.002 -0.1063

ATOM

10 C10 DRG

-0.017 1.379 0.010 -0.1148

ATOM

11 C11 DRG

0.002 -0.004 0.002 -0.0802

ATOM

12 C12 DRG

1.206 -0.684 -0.013 -0.0935

ATOM

13 C13 DRG

2.397 0.014 -0.020 -0.1060

ATOM

14 C14 DRG

-1.294 -0.772 0.011 0.0909

ATOM

15 N1 DRG

-1.729 -1.015 -1.371 -0.5328

ATOM

16 C15 DRG

-2.037 0.244 -2.053 0.0413

ATOM

17 C16 DRG

-3.521 0.578 -1.875 -0.0716

ATOM

18 C17 DRG

-4.303 -0.074 -2.986 0.1846

ATOM

19 N2 DRG

-5.242 0.454 -3.714 -0.2844

ATOM

20 N3 DRG

-5.697 -0.427 -4.536 -0.2843

ATOM

21 C18 DRG

-5.059 -1.556 -4.369 0.1666

ATOM

22 N4 DRG

-4.150 -1.359 -3.391 -0.4617

ATOM

23 C19 DRG

-3.178 -2.317 -2.864 0.0989

ATOM

24 C20 DRG

-2.853 -1.957 -1.411 0.0369

ATOM

25 C21 DRG

-5.295 -2.838 -5.126 0.2404

ATOM

26 H1 DRG

-4.846 -3.681 -4.580 0.1007

ATOM

27 C22 DRG

-4.704 -2.716 -6.532 -0.1576

ATOM

28 N5 DRG

-6.735 -3.091 -5.221 -0.7352

ATOM

29 C23 DRG

-7.189 -4.350 -5.381 0.5196

ATOM

30 O1 DRG

-6.405 -5.273 -5.445 -0.5430

ATOM

31 C24 DRG

-8.670 -4.610 -5.479 -0.1342

ATOM

32 C25 DRG

-8.914 -6.110 -5.655 -0.0656

ATOM

33 C26 DRG

-10.395 -6.370 -5.754 -0.0844

ATOM

34 C27 DRG

-11.129 -6.626 -4.610 -0.1170

ATOM

35 C28 DRG

-12.489 -6.859 -4.700 -0.1182

ATOM

36 C29 DRG

-13.112 -6.847 -5.934 -0.1237

ATOM

37 C30 DRG

-12.377 -6.597 -7.077 -0.1178

ATOM

38 C31 DRG

-11.018 -6.358 -6.987 -0.1163

ATOM

39 H2 DRG

3.120 4.358 -2.578 0.0657

ATOM

40 H3 DRG

1.870 3.832 -1.401 0.0749

ATOM

41 H4 DRG

2.564 2.650 -2.561 0.0710

ATOM

42 H5 DRG

5.202 4.689 -1.655 0.1240

ATOM

43 H6 DRG

6.970 4.127 -0.040 0.1232

ATOM

44 H7 DRG

6.630 2.313 1.587 0.1239

ATOM

45 H8 DRG

4.517 1.054 1.607 0.1233

ATOM

46 H9 DRG

1.152 3.168 0.008 0.1267

ATOM

47 H10 DRG

-0.960 1.905 0.017 0.1229

ATOM

48 H11 DRG

1.215 -1.764 -0.019 0.1249

ATOM

49 H12 DRG

3.336 -0.518 -0.032 0.1237

ATOM

50 H13 DRG

-1.147 -1.735 0.523 0.0895

ATOM

51 H14 DRG

-2.062 -0.190 0.540 0.0494

ATOM

52 H15 DRG

-1.427 1.052 -1.623 0.1003

ATOM

53 H16 DRG

-1.811 0.145 -3.125 0.0808

ATOM

54 H17 DRG

-3.868 0.199 -0.902 0.0929

ATOM

55 H18 DRG

-3.658 1.669 -1.913 0.1099

ATOM

56 H19 DRG

-3.603 -3.331 -2.907 0.1058

ATOM

57 H20 DRG

-2.260 -2.278 -3.468 0.1072

ATOM

58 H21 DRG

-2.585 -2.871 -0.862 0.1058

ATOM

59 H22 DRG

-3.736 -1.495 -0.945 0.0561

ATOM

60 H23 DRG

-4.877 -3.651 -7.084 0.0764

ATOM

61 H24 DRG

-3.623 -2.526 -6.460 0.0661

ATOM

62 H25 DRG

-5.189 -1.883 -7.062 0.0719

ATOM

63 H26 DRG

-7.445 -2.253 -5.162 0.4337

ATOM

64 H27 DRG

-9.165 -4.264 -4.560 0.0963

ATOM

65 H28 DRG

-9.081 -4.067 -6.343 0.0988

ATOM

66 H29 DRG

-8.419 -6.456 -6.575 0.0815

ATOM

67 H30 DRG

-8.503 -6.652 -4.791 0.0802

ATOM

68 H31 DRG

-10.641 -6.639 -3.647 0.1208

ATOM

69 H32 DRG