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THU-ATOM
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PDBbind_test

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linbc20 commited on
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883162a
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1 Parent(s): afd0c81

Add batch 26

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  1. 6qr1/6qr1_ligand.mol2 +95 -0
  2. 6qr1/6qr1_ligand.sdf +83 -0
  3. 6qr1/6qr1_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6qr1/6qr1_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6qr1/6qr1_protein_processed_fix.pdb +0 -0
  6. 6qr1/6qr1_rdkit_ligand.pdb +59 -0
  7. 6qr2/6qr2_ligand.mol2 +97 -0
  8. 6qr2/6qr2_ligand.sdf +85 -0
  9. 6qr2/6qr2_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6qr2/6qr2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6qr2/6qr2_protein_processed_fix.pdb +0 -0
  12. 6qr2/6qr2_rdkit_ligand.pdb +61 -0
  13. 6qr3/6qr3_ligand.mol2 +115 -0
  14. 6qr3/6qr3_ligand.sdf +103 -0
  15. 6qr3/6qr3_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6qr3/6qr3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6qr3/6qr3_protein_processed_fix.pdb +0 -0
  18. 6qr3/6qr3_rdkit_ligand.pdb +70 -0
  19. 6qr4/6qr4_ligand.mol2 +115 -0
  20. 6qr4/6qr4_ligand.sdf +103 -0
  21. 6qr4/6qr4_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6qr4/6qr4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6qr4/6qr4_protein_processed_fix.pdb +0 -0
  24. 6qr4/6qr4_rdkit_ligand.pdb +72 -0
  25. 6qr7/6qr7_ligand.mol2 +136 -0
  26. 6qr7/6qr7_ligand.sdf +124 -0
  27. 6qr7/6qr7_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6qr7/6qr7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6qr7/6qr7_protein_processed_fix.pdb +0 -0
  30. 6qr7/6qr7_rdkit_ligand.pdb +88 -0
  31. 6qr9/6qr9_ligand.mol2 +132 -0
  32. 6qr9/6qr9_ligand.sdf +120 -0
  33. 6qr9/6qr9_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6qr9/6qr9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6qr9/6qr9_protein_processed_fix.pdb +0 -0
  36. 6qr9/6qr9_rdkit_ligand.pdb +86 -0
  37. 6qra/6qra_ligand.mol2 +134 -0
  38. 6qra/6qra_ligand.sdf +122 -0
  39. 6qra/6qra_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6qra/6qra_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6qra/6qra_protein_processed_fix.pdb +0 -0
  42. 6qra/6qra_rdkit_ligand.pdb +86 -0
  43. 6qrc/6qrc_ligand.mol2 +103 -0
  44. 6qrc/6qrc_ligand.sdf +91 -0
  45. 6qrc/6qrc_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6qrc/6qrc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6qrc/6qrc_protein_processed_fix.pdb +0 -0
  48. 6qrc/6qrc_rdkit_ligand.pdb +67 -0
  49. 6qrd/6qrd_ligand.mol2 +154 -0
  50. 6qrd/6qrd_ligand.sdf +142 -0
6qr1/6qr1_ligand.mol2 ADDED
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+ M END
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+ $$$$
6qr1/6qr1_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr1/6qr1_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr1/6qr1_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr1/6qr1_rdkit_ligand.pdb ADDED
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+ COMPND 6qr1_ligand
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+ HETATM 2 C2 UNL 1 2.050 -0.817 1.400 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 3.102 -0.064 1.780 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 3.059 1.332 2.211 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -1.378 0.273 2.759 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -3.489 0.052 1.318 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 -2.190 -1.166 -1.779 1.00 0.00 C
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+ HETATM 9 C9 UNL 1 -1.618 0.003 -2.524 1.00 0.00 C
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+ HETATM 10 C10 UNL 1 -1.764 1.223 -1.991 1.00 0.00 C
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+ HETATM 31 H6 UNL 1 -2.359 1.370 -1.074 1.00 0.00 H
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+ HETATM 32 H7 UNL 1 -1.272 3.311 -2.160 1.00 0.00 H
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+ HETATM 33 H8 UNL 1 0.117 3.027 -4.171 1.00 0.00 H
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+ HETATM 34 H9 UNL 1 -0.738 -1.134 -4.123 1.00 0.00 H
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+ HETATM 35 H10 UNL 1 0.606 0.237 3.495 1.00 0.00 H
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+ HETATM 36 H11 UNL 1 1.905 -2.708 0.550 1.00 0.00 H
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+ HETATM 37 H12 UNL 1 6.225 -1.284 2.204 1.00 0.00 H
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+ HETATM 38 H13 UNL 1 6.047 0.471 1.807 1.00 0.00 H
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+ CONECT 1 14 14 15 26
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+ CONECT 2 3 3 15 21
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+ CONECT 3 4 16
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+ CONECT 4 24 24 24
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+ CONECT 5 17 18 18 27
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+ CONECT 7 19 28
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+ CONECT 8 9 19 29 30
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+ CONECT 9 10 10 13
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+ CONECT 12 20 33
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+ CONECT 13 20 20 34
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+ CONECT 15 17 17
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+ CONECT 16 22 22 23
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+ CONECT 17 35
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+ CONECT 21 22 36
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+ CONECT 23 37 38
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+ END
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+ ###
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+ END
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+ $$$$
6qr3/6qr3_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr3/6qr3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr3/6qr3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr3/6qr3_rdkit_ligand.pdb ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qr3_ligand
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+ HETATM 2 C2 UNL 1 3.201 0.224 -1.957 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 -5.203 1.408 1.058 1.00 0.00 C
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+ HETATM 9 N1 UNL 1 -4.128 1.070 0.144 1.00 0.00 N1+
11
+ HETATM 10 C9 UNL 1 -2.853 1.379 0.734 1.00 0.00 C
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+ HETATM 11 C10 UNL 1 -4.265 -0.340 -0.170 1.00 0.00 C
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+ HETATM 48 H23 UNL 1 -0.474 -1.461 3.787 1.00 0.00 H
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+ CONECT 1 16 17 24 24
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+ CONECT 3 19 20 20 20
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+ CONECT 4 19 19 21 22
54
+ CONECT 5 6 6 18 26
55
+ CONECT 6 24 27
56
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+ CONECT 9 10 11 32
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+ CONECT 13 14 39 40
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+ CONECT 14 15 41
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+ CONECT 15 16 42 43
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+ CONECT 16 25
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+ CONECT 17 18 18 44
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+ CONECT 21 45 46
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+ CONECT 22 23 47
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+ CONECT 25 48
70
+ END
6qr4/6qr4_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:16:36 2021
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+ ###
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+
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6qr4/6qr4_ligand.sdf ADDED
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+ $$$$
6qr4/6qr4_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr4/6qr4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr4/6qr4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr4/6qr4_rdkit_ligand.pdb ADDED
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1
+ COMPND 6qr4_ligand
2
+ HETATM 1 C1 UNL 1 1.491 2.872 -1.908 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -0.024 -0.069 -3.219 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 0.125 -1.689 -1.308 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -2.605 -2.332 1.136 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 1.971 4.517 2.192 1.00 0.00 C
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+ HETATM 8 N1 UNL 1 3.437 3.777 4.832 1.00 0.00 N
10
+ HETATM 9 C8 UNL 1 3.233 2.950 3.668 1.00 0.00 C
11
+ HETATM 10 N2 UNL 1 3.665 1.686 3.499 1.00 0.00 N
12
+ HETATM 11 N3 UNL 1 3.297 1.241 2.331 1.00 0.00 N
13
+ HETATM 12 C9 UNL 1 2.605 2.149 1.638 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 2.046 2.029 0.295 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 1.455 0.779 -0.078 1.00 0.00 C
16
+ HETATM 15 C12 UNL 1 0.924 0.665 -1.347 1.00 0.00 C
17
+ HETATM 16 C13 UNL 1 0.930 1.674 -2.263 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 2.039 3.003 -0.618 1.00 0.00 C
19
+ HETATM 18 C15 UNL 1 0.337 1.210 -3.422 1.00 0.00 C
20
+ HETATM 19 N4 UNL 1 0.314 -0.435 -1.974 1.00 0.00 N
21
+ HETATM 20 C16 UNL 1 -1.206 -1.689 -0.599 1.00 0.00 C
22
+ HETATM 21 C17 UNL 1 -3.586 -2.213 -1.193 1.00 0.00 C
23
+ HETATM 22 C18 UNL 1 -3.802 -2.090 0.280 1.00 0.00 C
24
+ HETATM 23 N5 UNL 1 -1.402 -2.701 0.369 1.00 0.00 N1+
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+ HETATM 24 C19 UNL 1 2.559 3.263 2.498 1.00 0.00 C
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+ HETATM 25 N6 UNL 1 1.468 5.547 1.927 1.00 0.00 N
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+ HETATM 26 H1 UNL 1 1.502 3.679 -2.623 1.00 0.00 H
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+ HETATM 27 H2 UNL 1 -0.520 -0.729 -3.974 1.00 0.00 H
29
+ HETATM 28 H3 UNL 1 0.965 -1.930 -0.614 1.00 0.00 H
30
+ HETATM 29 H4 UNL 1 0.160 -2.501 -2.099 1.00 0.00 H
31
+ HETATM 30 H5 UNL 1 -2.015 -1.896 -2.575 1.00 0.00 H
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+ HETATM 31 H6 UNL 1 -2.568 -0.434 -1.744 1.00 0.00 H
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+ HETATM 32 H7 UNL 1 -2.819 -3.059 1.948 1.00 0.00 H
34
+ HETATM 33 H8 UNL 1 -2.295 -1.377 1.671 1.00 0.00 H
35
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+ CONECT 21 22 44 45
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+ CONECT 22 46 47
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+ CONECT 23 48
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+ END
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+ $$$$
6qr7/6qr7_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr7/6qr7_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr7/6qr7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr7/6qr7_rdkit_ligand.pdb ADDED
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+ END
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6qr9/6qr9_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr9/6qr9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr9/6qr9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qr9/6qr9_rdkit_ligand.pdb ADDED
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1
+ COMPND 6qr9_ligand
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+ HETATM 1 C1 UNL 1 -4.685 1.629 -1.243 1.00 0.00 C
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+ CONECT 30 31 31 31
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+ END
6qra/6qra_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:37 2021
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 6qra_ligand
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+ 57 61 1 0 0
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+
6qra/6qra_ligand.sdf ADDED
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+ M END
122
+ $$$$
6qra/6qra_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qra/6qra_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qra/6qra_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qra/6qra_rdkit_ligand.pdb ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qra_ligand
2
+ HETATM 1 C1 UNL 1 4.551 -0.299 2.892 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 1.723 1.858 3.365 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 0.944 2.328 1.057 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.212 0.473 -0.169 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -3.489 -1.265 0.183 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.871 0.311 -1.544 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -6.262 0.890 -2.018 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -5.648 -0.358 -0.045 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -1.332 1.445 1.648 1.00 0.00 C
11
+ HETATM 10 N1 UNL 1 7.377 -2.692 -2.949 1.00 0.00 N
12
+ HETATM 11 C10 UNL 1 6.382 -1.914 -2.314 1.00 0.00 C
13
+ HETATM 12 N2 UNL 1 5.398 -1.200 -2.914 1.00 0.00 N
14
+ HETATM 13 N3 UNL 1 4.649 -0.595 -2.005 1.00 0.00 N
15
+ HETATM 14 C11 UNL 1 5.098 -0.877 -0.770 1.00 0.00 C
16
+ HETATM 15 C12 UNL 1 4.531 -0.393 0.494 1.00 0.00 C
17
+ HETATM 16 C13 UNL 1 3.433 0.436 0.533 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 2.887 0.902 1.728 1.00 0.00 C
19
+ HETATM 18 C15 UNL 1 3.452 0.531 2.928 1.00 0.00 C
20
+ HETATM 19 C16 UNL 1 5.096 -0.764 1.693 1.00 0.00 C
21
+ HETATM 20 C17 UNL 1 2.728 1.126 3.953 1.00 0.00 C
22
+ HETATM 21 N4 UNL 1 1.849 1.700 2.023 1.00 0.00 N
23
+ HETATM 22 C18 UNL 1 -0.200 1.407 0.834 1.00 0.00 C
24
+ HETATM 23 C19 UNL 1 -1.261 -0.395 -0.394 1.00 0.00 C
25
+ HETATM 24 C20 UNL 1 -2.353 -0.336 0.415 1.00 0.00 C
26
+ HETATM 25 N5 UNL 1 -4.466 -0.703 -0.731 1.00 0.00 N1+
27
+ HETATM 26 C21 UNL 1 -4.804 1.172 -2.303 1.00 0.00 C
28
+ HETATM 27 C22 UNL 1 -6.370 0.852 -0.506 1.00 0.00 C
29
+ HETATM 28 C23 UNL 1 -2.389 0.584 1.436 1.00 0.00 C
30
+ HETATM 29 C24 UNL 1 6.185 -1.705 -0.952 1.00 0.00 C
31
+ HETATM 30 H1 UNL 1 4.979 -0.577 3.858 1.00 0.00 H
32
+ HETATM 31 H2 UNL 1 0.975 2.448 3.894 1.00 0.00 H
33
+ HETATM 32 H3 UNL 1 0.543 3.286 1.475 1.00 0.00 H
34
+ HETATM 33 H4 UNL 1 1.473 2.558 0.112 1.00 0.00 H
35
+ HETATM 34 H5 UNL 1 0.675 0.429 -0.825 1.00 0.00 H
36
+ HETATM 35 H6 UNL 1 -3.041 -2.211 -0.212 1.00 0.00 H
37
+ HETATM 36 H7 UNL 1 -3.971 -1.526 1.170 1.00 0.00 H
38
+ HETATM 37 H8 UNL 1 -3.263 0.958 -0.875 1.00 0.00 H
39
+ HETATM 38 H9 UNL 1 -3.139 -0.139 -2.259 1.00 0.00 H
40
+ HETATM 39 H10 UNL 1 -6.882 1.650 -2.486 1.00 0.00 H
41
+ HETATM 40 H11 UNL 1 -6.492 -0.156 -2.372 1.00 0.00 H
42
+ HETATM 41 H12 UNL 1 -5.407 -0.206 1.049 1.00 0.00 H
43
+ HETATM 42 H13 UNL 1 -6.385 -1.214 -0.030 1.00 0.00 H
44
+ HETATM 43 H14 UNL 1 -1.342 2.175 2.446 1.00 0.00 H
45
+ HETATM 44 H15 UNL 1 7.111 -3.445 -3.602 1.00 0.00 H
46
+ HETATM 45 H16 UNL 1 8.377 -2.517 -2.768 1.00 0.00 H
47
+ HETATM 46 H17 UNL 1 5.293 -1.168 -3.955 1.00 0.00 H
48
+ HETATM 47 H18 UNL 1 2.996 0.727 -0.398 1.00 0.00 H
49
+ HETATM 48 H19 UNL 1 5.960 -1.414 1.716 1.00 0.00 H
50
+ HETATM 49 H20 UNL 1 2.933 1.021 5.022 1.00 0.00 H
51
+ HETATM 50 H21 UNL 1 -1.144 -1.083 -1.220 1.00 0.00 H
52
+ HETATM 51 H22 UNL 1 -4.718 -1.504 -1.389 1.00 0.00 H
53
+ HETATM 52 H23 UNL 1 -4.642 2.246 -2.088 1.00 0.00 H
54
+ HETATM 53 H24 UNL 1 -4.660 1.060 -3.402 1.00 0.00 H
55
+ HETATM 54 H25 UNL 1 -7.445 0.764 -0.249 1.00 0.00 H
56
+ HETATM 55 H26 UNL 1 -5.931 1.789 -0.107 1.00 0.00 H
57
+ HETATM 56 H27 UNL 1 -3.266 0.647 2.103 1.00 0.00 H
58
+ HETATM 57 H28 UNL 1 6.785 -2.122 -0.179 1.00 0.00 H
59
+ CONECT 1 18 18 19 30
60
+ CONECT 2 20 20 21 31
61
+ CONECT 3 21 22 32 33
62
+ CONECT 4 22 22 23 34
63
+ CONECT 5 24 25 35 36
64
+ CONECT 6 25 26 37 38
65
+ CONECT 7 26 27 39 40
66
+ CONECT 8 25 27 41 42
67
+ CONECT 9 22 28 28 43
68
+ CONECT 10 11 44 45
69
+ CONECT 11 12 29 29
70
+ CONECT 12 13 46
71
+ CONECT 13 14 14
72
+ CONECT 14 15 29
73
+ CONECT 15 16 19 19
74
+ CONECT 16 17 17 47
75
+ CONECT 17 18 21
76
+ CONECT 18 20
77
+ CONECT 19 48
78
+ CONECT 20 49
79
+ CONECT 23 24 24 50
80
+ CONECT 24 28
81
+ CONECT 25 51
82
+ CONECT 26 52 53
83
+ CONECT 27 54 55
84
+ CONECT 28 56
85
+ CONECT 29 57
86
+ END
6qrc/6qrc_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:37 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6qrc_ligand
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+ 42 45 1 0 0
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+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C10 -24.4200 -20.1920 11.2350 C.ar 1 JFE -0.0263
14
+ 2 C15 -22.1540 -23.4480 9.4270 C.ar 1 JFE -0.0231
15
+ 3 C17 -20.7130 -24.5200 7.8260 C.ar 1 JFE -0.0771
16
+ 4 C20 -22.4680 -22.4710 8.4770 C.ar 1 JFE -0.0297
17
+ 5 C22 -23.3190 -20.6780 6.5060 C.3 1 JFE 0.0592
18
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6qrc/6qrc_ligand.sdf ADDED
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+ M END
91
+ $$$$
6qrc/6qrc_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qrc/6qrc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qrc/6qrc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qrc/6qrc_rdkit_ligand.pdb ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qrc_ligand
2
+ HETATM 1 C1 UNL 1 0.521 -2.489 -1.021 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.883 0.314 1.125 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -2.129 2.530 0.198 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.256 0.155 0.929 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -5.999 -0.270 0.581 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -0.628 -3.268 -0.898 1.00 0.00 C
8
+ HETATM 7 N1 UNL 1 5.602 3.189 0.512 1.00 0.00 N
9
+ HETATM 8 C7 UNL 1 5.069 2.047 -0.154 1.00 0.00 C
10
+ HETATM 9 N2 UNL 1 5.625 1.363 -1.192 1.00 0.00 N
11
+ HETATM 10 N3 UNL 1 4.836 0.357 -1.546 1.00 0.00 N
12
+ HETATM 11 C8 UNL 1 3.742 0.326 -0.775 1.00 0.00 C
13
+ HETATM 12 C9 UNL 1 3.882 1.382 0.099 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 2.652 -0.642 -0.873 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 2.648 -1.656 -1.806 1.00 0.00 C
16
+ HETATM 15 C12 UNL 1 1.596 -2.569 -1.881 1.00 0.00 C
17
+ HETATM 16 C13 UNL 1 0.509 -1.474 -0.076 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 1.567 -0.578 -0.020 1.00 0.00 C
19
+ HETATM 18 N4 UNL 1 -0.630 -1.627 0.619 1.00 0.00 N
20
+ HETATM 19 C15 UNL 1 -1.057 -0.765 1.714 1.00 0.00 C
21
+ HETATM 20 C16 UNL 1 -1.364 1.526 0.741 1.00 0.00 C
22
+ HETATM 21 C17 UNL 1 -3.473 2.328 0.025 1.00 0.00 C
23
+ HETATM 22 C18 UNL 1 -4.059 1.133 0.389 1.00 0.00 C
24
+ HETATM 23 O1 UNL 1 -5.426 0.957 0.201 1.00 0.00 O
25
+ HETATM 24 C19 UNL 1 -1.324 -2.700 0.138 1.00 0.00 C
26
+ HETATM 25 H1 UNL 1 -1.695 3.462 -0.091 1.00 0.00 H
27
+ HETATM 26 H2 UNL 1 -3.733 -0.790 1.216 1.00 0.00 H
28
+ HETATM 27 H3 UNL 1 -5.457 -1.143 0.183 1.00 0.00 H
29
+ HETATM 28 H4 UNL 1 -7.017 -0.303 0.098 1.00 0.00 H
30
+ HETATM 29 H5 UNL 1 -6.152 -0.312 1.682 1.00 0.00 H
31
+ HETATM 30 H6 UNL 1 -0.926 -4.132 -1.477 1.00 0.00 H
32
+ HETATM 31 H7 UNL 1 5.233 3.418 1.459 1.00 0.00 H
33
+ HETATM 32 H8 UNL 1 6.330 3.753 0.046 1.00 0.00 H
34
+ HETATM 33 H9 UNL 1 5.099 -0.286 -2.332 1.00 0.00 H
35
+ HETATM 34 H10 UNL 1 3.179 1.649 0.860 1.00 0.00 H
36
+ HETATM 35 H11 UNL 1 3.489 -1.726 -2.487 1.00 0.00 H
37
+ HETATM 36 H12 UNL 1 1.581 -3.369 -2.610 1.00 0.00 H
38
+ HETATM 37 H13 UNL 1 1.543 0.206 0.727 1.00 0.00 H
39
+ HETATM 38 H14 UNL 1 -1.645 -1.407 2.401 1.00 0.00 H
40
+ HETATM 39 H15 UNL 1 -0.186 -0.375 2.263 1.00 0.00 H
41
+ HETATM 40 H16 UNL 1 -0.304 1.690 0.878 1.00 0.00 H
42
+ HETATM 41 H17 UNL 1 -4.082 3.102 -0.398 1.00 0.00 H
43
+ HETATM 42 H18 UNL 1 -2.277 -3.007 0.554 1.00 0.00 H
44
+ CONECT 1 6 15 15 16
45
+ CONECT 2 4 4 19 20
46
+ CONECT 3 20 20 21 25
47
+ CONECT 4 22 26
48
+ CONECT 5 23 27 28 29
49
+ CONECT 6 24 24 30
50
+ CONECT 7 8 31 32
51
+ CONECT 8 9 9 12
52
+ CONECT 9 10
53
+ CONECT 10 11 33
54
+ CONECT 11 12 12 13
55
+ CONECT 12 34
56
+ CONECT 13 14 14 17
57
+ CONECT 14 15 35
58
+ CONECT 15 36
59
+ CONECT 16 17 17 18
60
+ CONECT 17 37
61
+ CONECT 18 19 24
62
+ CONECT 19 38 39
63
+ CONECT 20 40
64
+ CONECT 21 22 22 41
65
+ CONECT 22 23
66
+ CONECT 24 42
67
+ END
6qrd/6qrd_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:37 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6qrd_ligand
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+
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+
12
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