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PDBbind_test / 6e5s /6e5s_rdkit_ligand.pdb
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COMPND 6e5s_ligand
HETATM 1 C1 UNL 1 -3.154 -0.916 0.063 1.00 0.00 C
HETATM 2 C2 UNL 1 -4.001 -1.335 -1.193 1.00 0.00 C
HETATM 3 C3 UNL 1 -5.204 -0.477 -1.332 1.00 0.00 C
HETATM 4 C4 UNL 1 -4.980 0.878 -0.762 1.00 0.00 C
HETATM 5 C5 UNL 1 -3.557 1.279 -0.713 1.00 0.00 C
HETATM 6 C6 UNL 1 -2.574 0.403 -0.294 1.00 0.00 C
HETATM 7 C7 UNL 1 -1.233 0.857 -0.348 1.00 0.00 C
HETATM 8 C8 UNL 1 -0.015 0.652 -0.120 1.00 0.00 C
HETATM 9 C9 UNL 1 0.980 -0.230 0.403 1.00 0.00 C
HETATM 10 C10 UNL 1 2.298 0.112 0.288 1.00 0.00 C
HETATM 11 C11 UNL 1 3.387 -0.665 0.752 1.00 0.00 C
HETATM 12 C12 UNL 1 4.641 -0.435 0.708 1.00 0.00 C
HETATM 13 C13 UNL 1 5.367 0.656 0.192 1.00 0.00 C
HETATM 14 C14 UNL 1 6.722 0.633 0.284 1.00 0.00 C
HETATM 15 C15 UNL 1 7.390 -0.520 0.915 1.00 0.00 C
HETATM 16 C16 UNL 1 -2.221 -2.074 0.176 1.00 0.00 C
HETATM 17 C17 UNL 1 -4.010 -0.879 1.287 1.00 0.00 C
HETATM 18 C18 UNL 1 -3.179 2.655 -1.102 1.00 0.00 C
HETATM 19 C19 UNL 1 0.703 -1.402 1.230 1.00 0.00 C
HETATM 20 C20 UNL 1 4.796 1.845 -0.450 1.00 0.00 C
HETATM 21 H1 UNL 1 -4.243 -2.411 -1.096 1.00 0.00 H
HETATM 22 H2 UNL 1 -3.316 -1.209 -2.037 1.00 0.00 H
HETATM 23 H3 UNL 1 -6.038 -0.958 -0.772 1.00 0.00 H
HETATM 24 H4 UNL 1 -5.512 -0.385 -2.397 1.00 0.00 H
HETATM 25 H5 UNL 1 -5.528 1.629 -1.413 1.00 0.00 H
HETATM 26 H6 UNL 1 -5.497 0.989 0.224 1.00 0.00 H
HETATM 27 H7 UNL 1 -1.249 1.952 -0.877 1.00 0.00 H
HETATM 28 H8 UNL 1 0.634 1.631 -0.506 1.00 0.00 H
HETATM 29 H9 UNL 1 2.435 1.055 -0.202 1.00 0.00 H
HETATM 30 H10 UNL 1 3.101 -1.655 1.205 1.00 0.00 H
HETATM 31 H11 UNL 1 5.281 -1.253 1.166 1.00 0.00 H
HETATM 32 H12 UNL 1 7.329 1.438 -0.092 1.00 0.00 H
HETATM 33 H13 UNL 1 8.477 -0.365 0.969 1.00 0.00 H
HETATM 34 H14 UNL 1 7.142 -1.459 0.355 1.00 0.00 H
HETATM 35 H15 UNL 1 7.038 -0.604 1.973 1.00 0.00 H
HETATM 36 H16 UNL 1 -2.766 -3.008 -0.234 1.00 0.00 H
HETATM 37 H17 UNL 1 -1.998 -2.346 1.211 1.00 0.00 H
HETATM 38 H18 UNL 1 -1.376 -1.983 -0.521 1.00 0.00 H
HETATM 39 H19 UNL 1 -3.649 -1.614 2.071 1.00 0.00 H
HETATM 40 H20 UNL 1 -5.036 -1.205 1.037 1.00 0.00 H
HETATM 41 H21 UNL 1 -3.969 0.100 1.824 1.00 0.00 H
HETATM 42 H22 UNL 1 -4.141 3.236 -1.234 1.00 0.00 H
HETATM 43 H23 UNL 1 -2.642 3.207 -0.287 1.00 0.00 H
HETATM 44 H24 UNL 1 -2.641 2.680 -2.071 1.00 0.00 H
HETATM 45 H25 UNL 1 1.524 -1.554 2.012 1.00 0.00 H
HETATM 46 H26 UNL 1 -0.207 -1.193 1.895 1.00 0.00 H
HETATM 47 H27 UNL 1 0.590 -2.346 0.735 1.00 0.00 H
HETATM 48 H28 UNL 1 4.298 1.557 -1.400 1.00 0.00 H
HETATM 49 H29 UNL 1 5.643 2.570 -0.741 1.00 0.00 H
HETATM 50 H30 UNL 1 4.157 2.468 0.189 1.00 0.00 H
CONECT 1 2 6 16 17
CONECT 2 3 21 22
CONECT 3 4 23 24
CONECT 4 5 25 26
CONECT 5 6 6 18
CONECT 6 7
CONECT 7 8 8 27
CONECT 8 9 28
CONECT 9 10 10 19
CONECT 10 11 29
CONECT 11 12 12 30
CONECT 12 13 31
CONECT 13 14 14 20
CONECT 14 15 32
CONECT 15 33 34 35
CONECT 16 36 37 38
CONECT 17 39 40 41
CONECT 18 42 43 44
CONECT 19 45 46 47
CONECT 20 48 49 50
END