Datasets:

PDBbind_test / 6dz2 /6dz2_rdkit_ligand.pdb
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Add batch 4
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COMPND 6dz2_ligand
HETATM 1 O1 UNL 1 -1.209 1.117 -2.963 1.00 0.00 O
HETATM 2 C1 UNL 1 -1.966 1.162 -1.825 1.00 0.00 C
HETATM 3 C2 UNL 1 -2.896 -0.061 -1.787 1.00 0.00 C
HETATM 4 N1 UNL 1 -3.440 0.081 -0.454 1.00 0.00 N1+
HETATM 5 C3 UNL 1 -4.633 0.893 -0.550 1.00 0.00 C
HETATM 6 C4 UNL 1 -5.873 0.144 -0.252 1.00 0.00 C
HETATM 7 C5 UNL 1 -6.246 -0.192 1.053 1.00 0.00 C
HETATM 8 N2 UNL 1 -5.667 0.033 2.247 1.00 0.00 N
HETATM 9 C6 UNL 1 -6.287 -0.428 3.347 1.00 0.00 C
HETATM 10 N3 UNL 1 -7.445 -1.088 3.214 1.00 0.00 N
HETATM 11 C7 UNL 1 -8.057 -1.336 2.054 1.00 0.00 C
HETATM 12 N4 UNL 1 -9.276 -2.032 1.935 1.00 0.00 N
HETATM 13 C8 UNL 1 -7.432 -0.867 0.906 1.00 0.00 C
HETATM 14 N5 UNL 1 -7.745 -0.928 -0.407 1.00 0.00 N
HETATM 15 C9 UNL 1 -6.796 -0.309 -1.145 1.00 0.00 C
HETATM 16 C10 UNL 1 -2.436 0.657 0.382 1.00 0.00 C
HETATM 17 C11 UNL 1 -1.198 0.921 -0.541 1.00 0.00 C
HETATM 18 C12 UNL 1 -0.512 2.144 -0.043 1.00 0.00 C
HETATM 19 S1 UNL 1 0.660 2.882 -1.143 1.00 0.00 S
HETATM 20 C13 UNL 1 2.147 1.944 -1.396 1.00 0.00 C
HETATM 21 C14 UNL 1 1.913 0.721 -2.225 1.00 0.00 C
HETATM 22 C15 UNL 1 3.203 -0.016 -2.423 1.00 0.00 C
HETATM 23 C16 UNL 1 3.720 -0.494 -1.121 1.00 0.00 C
HETATM 24 N6 UNL 1 3.222 -0.387 0.118 1.00 0.00 N
HETATM 25 N7 UNL 1 4.019 -0.960 0.994 1.00 0.00 N
HETATM 26 N8 UNL 1 5.056 -1.454 0.351 1.00 0.00 N
HETATM 27 C17 UNL 1 4.918 -1.193 -0.954 1.00 0.00 C
HETATM 28 C18 UNL 1 6.199 -2.178 0.934 1.00 0.00 C
HETATM 29 C19 UNL 1 7.193 -1.116 1.258 1.00 0.00 C
HETATM 30 C20 UNL 1 8.140 -0.743 0.344 1.00 0.00 C
HETATM 31 C21 UNL 1 9.039 0.248 0.687 1.00 0.00 C
HETATM 32 C22 UNL 1 8.974 0.836 1.920 1.00 0.00 C
HETATM 33 C23 UNL 1 8.010 0.457 2.852 1.00 0.00 C
HETATM 34 C24 UNL 1 7.128 -0.525 2.496 1.00 0.00 C
HETATM 35 H1 UNL 1 -0.928 1.997 -3.308 1.00 0.00 H
HETATM 36 H2 UNL 1 -2.549 2.100 -1.746 1.00 0.00 H
HETATM 37 H3 UNL 1 -2.243 -0.942 -1.886 1.00 0.00 H
HETATM 38 H4 UNL 1 -3.680 0.009 -2.562 1.00 0.00 H
HETATM 39 H5 UNL 1 -3.701 -0.848 -0.040 1.00 0.00 H
HETATM 40 H6 UNL 1 -4.540 1.793 0.102 1.00 0.00 H
HETATM 41 H7 UNL 1 -4.701 1.289 -1.579 1.00 0.00 H
HETATM 42 H8 UNL 1 -5.848 -0.265 4.342 1.00 0.00 H
HETATM 43 H9 UNL 1 -9.653 -2.525 2.763 1.00 0.00 H
HETATM 44 H10 UNL 1 -9.792 -2.058 1.045 1.00 0.00 H
HETATM 45 H11 UNL 1 -8.586 -1.376 -0.843 1.00 0.00 H
HETATM 46 H12 UNL 1 -6.748 -0.184 -2.199 1.00 0.00 H
HETATM 47 H13 UNL 1 -2.750 1.668 0.712 1.00 0.00 H
HETATM 48 H14 UNL 1 -2.139 0.069 1.248 1.00 0.00 H
HETATM 49 H15 UNL 1 -0.637 -0.003 -0.549 1.00 0.00 H
HETATM 50 H16 UNL 1 -1.244 2.886 0.387 1.00 0.00 H
HETATM 51 H17 UNL 1 0.077 1.795 0.875 1.00 0.00 H
HETATM 52 H18 UNL 1 2.936 2.606 -1.890 1.00 0.00 H
HETATM 53 H19 UNL 1 2.603 1.712 -0.390 1.00 0.00 H
HETATM 54 H20 UNL 1 1.535 1.079 -3.239 1.00 0.00 H
HETATM 55 H21 UNL 1 1.161 0.026 -1.842 1.00 0.00 H
HETATM 56 H22 UNL 1 3.929 0.699 -2.900 1.00 0.00 H
HETATM 57 H23 UNL 1 3.037 -0.883 -3.113 1.00 0.00 H
HETATM 58 H24 UNL 1 5.591 -1.460 -1.749 1.00 0.00 H
HETATM 59 H25 UNL 1 6.616 -2.880 0.183 1.00 0.00 H
HETATM 60 H26 UNL 1 5.812 -2.698 1.811 1.00 0.00 H
HETATM 61 H27 UNL 1 8.202 -1.207 -0.646 1.00 0.00 H
HETATM 62 H28 UNL 1 9.772 0.519 -0.054 1.00 0.00 H
HETATM 63 H29 UNL 1 9.676 1.599 2.170 1.00 0.00 H
HETATM 64 H30 UNL 1 7.995 0.954 3.826 1.00 0.00 H
HETATM 65 H31 UNL 1 6.371 -0.833 3.208 1.00 0.00 H
CONECT 1 2 35
CONECT 2 3 17 36
CONECT 3 4 37 38
CONECT 4 5 16 39
CONECT 5 6 40 41
CONECT 6 7 15 15
CONECT 7 8 8 13
CONECT 8 9
CONECT 9 10 10 42
CONECT 10 11
CONECT 11 12 13 13
CONECT 12 43 44
CONECT 13 14
CONECT 14 15 45
CONECT 15 46
CONECT 16 17 47 48
CONECT 17 18 49
CONECT 18 19 50 51
CONECT 19 20
CONECT 20 21 52 53
CONECT 21 22 54 55
CONECT 22 23 56 57
CONECT 23 24 27 27
CONECT 24 25 25
CONECT 25 26
CONECT 26 27 28
CONECT 27 58
CONECT 28 29 59 60
CONECT 29 30 30 34
CONECT 30 31 61
CONECT 31 32 32 62
CONECT 32 33 63
CONECT 33 34 34 64
CONECT 34 65
END