Datasets:

PDBbind_test / 6bqd /6bqd_rdkit_ligand.pdb
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Add batch 2
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COMPND 6bqd_ligand
HETATM 1 C1 UNL 1 3.691 1.105 0.655 1.00 0.00 C
HETATM 2 C2 UNL 1 3.149 -1.242 0.458 1.00 0.00 C
HETATM 3 C3 UNL 1 1.432 0.274 0.779 1.00 0.00 C
HETATM 4 C4 UNL 1 0.498 -0.770 0.755 1.00 0.00 C
HETATM 5 C5 UNL 1 0.929 -2.069 0.577 1.00 0.00 C
HETATM 6 C6 UNL 1 0.271 -3.285 0.504 1.00 0.00 C
HETATM 7 C7 UNL 1 1.251 -4.241 0.310 1.00 0.00 C
HETATM 8 C8 UNL 1 2.280 -2.335 0.423 1.00 0.00 C
HETATM 9 C9 UNL 1 3.917 1.672 -0.692 1.00 0.00 C
HETATM 10 C10 UNL 1 6.339 1.146 -0.542 1.00 0.00 C
HETATM 11 C11 UNL 1 5.129 1.681 -1.221 1.00 0.00 C
HETATM 12 N1 UNL 1 2.742 0.006 0.629 1.00 0.00 N
HETATM 13 N2 UNL 1 2.455 -3.648 0.264 1.00 0.00 N
HETATM 14 O1 UNL 1 4.372 -1.488 0.319 1.00 0.00 O
HETATM 15 C12 UNL 1 -0.923 -0.499 0.930 1.00 0.00 C
HETATM 16 C13 UNL 1 -1.712 -1.191 1.820 1.00 0.00 C
HETATM 17 C14 UNL 1 -3.048 -0.953 1.992 1.00 0.00 C
HETATM 18 C15 UNL 1 -3.639 0.036 1.232 1.00 0.00 C
HETATM 19 C16 UNL 1 -2.906 0.769 0.321 1.00 0.00 C
HETATM 20 C17 UNL 1 -1.557 0.493 0.180 1.00 0.00 C
HETATM 21 C18 UNL 1 -3.527 1.818 -0.485 1.00 0.00 C
HETATM 22 O2 UNL 1 -2.959 2.931 -0.539 1.00 0.00 O
HETATM 23 N3 UNL 1 -4.726 1.589 -1.180 1.00 0.00 N
HETATM 24 C19 UNL 1 -5.429 0.310 -1.152 1.00 0.00 C
HETATM 25 C20 UNL 1 -5.302 2.674 -1.968 1.00 0.00 C
HETATM 26 H1 UNL 1 3.248 1.906 1.286 1.00 0.00 H
HETATM 27 H2 UNL 1 4.636 0.803 1.149 1.00 0.00 H
HETATM 28 H3 UNL 1 1.070 1.280 0.919 1.00 0.00 H
HETATM 29 H4 UNL 1 -0.786 -3.390 0.587 1.00 0.00 H
HETATM 30 H5 UNL 1 1.030 -5.316 0.214 1.00 0.00 H
HETATM 31 H6 UNL 1 3.097 2.085 -1.262 1.00 0.00 H
HETATM 32 H7 UNL 1 6.416 1.496 0.519 1.00 0.00 H
HETATM 33 H8 UNL 1 7.237 1.618 -1.038 1.00 0.00 H
HETATM 34 H9 UNL 1 6.418 0.059 -0.641 1.00 0.00 H
HETATM 35 H10 UNL 1 5.292 2.107 -2.237 1.00 0.00 H
HETATM 36 H11 UNL 1 3.379 -4.107 0.128 1.00 0.00 H
HETATM 37 H12 UNL 1 -1.241 -1.975 2.431 1.00 0.00 H
HETATM 38 H13 UNL 1 -3.673 -1.508 2.702 1.00 0.00 H
HETATM 39 H14 UNL 1 -4.713 0.236 1.365 1.00 0.00 H
HETATM 40 H15 UNL 1 -0.922 1.041 -0.528 1.00 0.00 H
HETATM 41 H16 UNL 1 -4.739 -0.517 -0.912 1.00 0.00 H
HETATM 42 H17 UNL 1 -5.906 0.160 -2.165 1.00 0.00 H
HETATM 43 H18 UNL 1 -6.290 0.345 -0.441 1.00 0.00 H
HETATM 44 H19 UNL 1 -6.399 2.646 -1.889 1.00 0.00 H
HETATM 45 H20 UNL 1 -4.970 2.603 -3.035 1.00 0.00 H
HETATM 46 H21 UNL 1 -4.910 3.645 -1.602 1.00 0.00 H
CONECT 1 9 12 26 27
CONECT 2 8 12 14 14
CONECT 3 4 4 12 28
CONECT 4 5 15
CONECT 5 6 8 8
CONECT 6 7 7 29
CONECT 7 13 30
CONECT 8 13
CONECT 9 11 11 31
CONECT 10 11 32 33 34
CONECT 11 35
CONECT 13 36
CONECT 15 16 16 20
CONECT 16 17 37
CONECT 17 18 18 38
CONECT 18 19 39
CONECT 19 20 20 21
CONECT 20 40
CONECT 21 22 22 23
CONECT 23 24 25
CONECT 24 41 42 43
CONECT 25 44 45 46
END