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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
0LI 0LI '"3-(imidazo[1,2-b]pyridazin-3-ylethy' non-polymer 66 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0LI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
0LI F3 F F 0.000 0.000 0.000 0.000
0LI C19 C CT 0.000 -0.957 0.168 1.006
0LI F1 F F 0.000 -1.021 1.517 1.369
0LI F2 F F 0.000 -0.602 -0.598 2.121
0LI C17 C CR6 0.000 -2.303 -0.279 0.497
0LI C16 C CR6 0.000 -2.511 -1.606 0.166
0LI C15 C CR16 0.000 -3.745 -2.021 -0.300
0LI H15 H H 0.000 -3.903 -3.060 -0.562
0LI C20 C CH2 0.000 -1.388 -2.601 0.309
0LI H20 H H 0.000 -1.800 -3.612 0.342
0LI H20A H H 0.000 -0.841 -2.402 1.233
0LI N3 N NT 0.000 -0.477 -2.479 -0.837
0LI C24 C CH2 0.000 -1.100 -3.000 -2.062
0LI H24 H H 0.000 -2.039 -2.474 -2.246
0LI H24A H H 0.000 -1.299 -4.067 -1.945
0LI C23 C CH2 0.000 -0.152 -2.782 -3.244
0LI H23 H H 0.000 0.024 -1.713 -3.378
0LI H23A H H 0.000 -0.601 -3.193 -4.151
0LI N4 N NT 0.000 1.124 -3.461 -2.977
0LI C25 C CH3 0.000 2.035 -3.339 -4.123
0LI H25B H H 0.000 1.563 -3.719 -4.991
0LI H25A H H 0.000 2.280 -2.319 -4.272
0LI H25 H H 0.000 2.919 -3.890 -3.932
0LI C22 C CH2 0.000 1.747 -2.940 -1.752
0LI H22 H H 0.000 1.945 -1.873 -1.869
0LI H22A H H 0.000 2.686 -3.466 -1.568
0LI C21 C CH2 0.000 0.799 -3.157 -0.569
0LI H21A H H 0.000 1.248 -2.747 0.337
0LI H21 H H 0.000 0.623 -4.227 -0.435
0LI C18 C CR16 0.000 -3.331 0.634 0.367
0LI H18 H H 0.000 -3.168 1.673 0.627
0LI C13 C CR6 0.000 -4.573 0.220 -0.096
0LI C14 C CR16 0.000 -4.776 -1.112 -0.433
0LI H14 H H 0.000 -5.742 -1.437 -0.799
0LI N2 N NH1 0.000 -5.615 1.143 -0.228
0LI HN2 H H 0.000 -5.415 2.095 -0.502
0LI C12 C C 0.000 -6.886 0.763 0.009
0LI O1 O O 0.000 -7.117 -0.351 0.434
0LI C9 C CR6 0.000 -7.999 1.702 -0.249
0LI C8 C CR16 0.000 -7.734 2.984 -0.738
0LI H8 H H 0.000 -6.712 3.290 -0.928
0LI C7 C CR16 0.000 -8.771 3.863 -0.979
0LI H7 H H 0.000 -8.559 4.855 -1.358
0LI C6 C CR6 0.000 -10.076 3.484 -0.740
0LI C11 C CH3 0.000 -11.201 4.451 -1.007
0LI H11B H H 0.000 -10.929 5.100 -1.798
0LI H11A H H 0.000 -12.073 3.913 -1.276
0LI H11 H H 0.000 -11.393 5.020 -0.134
0LI C10 C CR16 0.000 -9.312 1.313 0.001
0LI H10 H H 0.000 -9.523 0.324 0.390
0LI C5 C CR6 0.000 -10.357 2.204 -0.251
0LI C4 C CSP 0.000 -11.711 1.810 -0.003
0LI C3 C CSP 0.000 -12.822 1.488 0.200
0LI C2 C CR5 0.000 -14.176 1.095 0.449
0LI C1 C CR15 0.000 -15.297 1.491 -0.263
0LI H1 H H 0.000 -15.306 2.160 -1.114
0LI N1 N NRD5 0.000 -16.359 0.908 0.280
0LI N82 N NR56 0.000 -14.618 0.251 1.438
0LI C84 C CR56 0.000 -15.980 0.155 1.306
0LI C81 C CR16 0.000 -16.699 -0.656 2.203
0LI H81 H H 0.000 -17.775 -0.748 2.119
0LI N81 N NRD6 0.000 -13.961 -0.452 2.453
0LI C83 C CR16 0.000 -14.633 -1.205 3.284
0LI H83 H H 0.000 -14.107 -1.742 4.063
0LI C82 C CR16 0.000 -16.023 -1.327 3.180
0LI H82 H H 0.000 -16.564 -1.955 3.877
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
0LI F3 n/a C19 START
0LI C19 F3 C17 .
0LI F1 C19 . .
0LI F2 C19 . .
0LI C17 C19 C18 .
0LI C16 C17 C20 .
0LI C15 C16 H15 .
0LI H15 C15 . .
0LI C20 C16 N3 .
0LI H20 C20 . .
0LI H20A C20 . .
0LI N3 C20 C24 .
0LI C24 N3 C23 .
0LI H24 C24 . .
0LI H24A C24 . .
0LI C23 C24 N4 .
0LI H23 C23 . .
0LI H23A C23 . .
0LI N4 C23 C22 .
0LI C25 N4 H25 .
0LI H25B C25 . .
0LI H25A C25 . .
0LI H25 C25 . .
0LI C22 N4 C21 .
0LI H22 C22 . .
0LI H22A C22 . .
0LI C21 C22 H21 .
0LI H21A C21 . .
0LI H21 C21 . .
0LI C18 C17 C13 .
0LI H18 C18 . .
0LI C13 C18 N2 .
0LI C14 C13 H14 .
0LI H14 C14 . .
0LI N2 C13 C12 .
0LI HN2 N2 . .
0LI C12 N2 C9 .
0LI O1 C12 . .
0LI C9 C12 C10 .
0LI C8 C9 C7 .
0LI H8 C8 . .
0LI C7 C8 C6 .
0LI H7 C7 . .
0LI C6 C7 C11 .
0LI C11 C6 H11 .
0LI H11B C11 . .
0LI H11A C11 . .
0LI H11 C11 . .
0LI C10 C9 C5 .
0LI H10 C10 . .
0LI C5 C10 C4 .
0LI C4 C5 C3 .
0LI C3 C4 C2 .
0LI C2 C3 N82 .
0LI C1 C2 N1 .
0LI H1 C1 . .
0LI N1 C1 . .
0LI N82 C2 N81 .
0LI C84 N82 C81 .
0LI C81 C84 H81 .
0LI H81 C81 . .
0LI N81 N82 C83 .
0LI C83 N81 C82 .
0LI H83 C83 . .
0LI C82 C83 H82 .
0LI H82 C82 . END
0LI N1 C84 . ADD
0LI N3 C21 . ADD
0LI C5 C6 . ADD
0LI C15 C14 . ADD
0LI C81 C82 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
0LI N1 C84 double 1.350 0.020
0LI N1 C1 single 1.350 0.020
0LI N3 C20 single 1.469 0.020
0LI N3 C21 single 1.469 0.020
0LI C24 N3 single 1.469 0.020
0LI C4 C5 single 1.285 0.020
0LI C3 C4 triple 1.180 0.020
0LI C5 C6 double 1.487 0.020
0LI C5 C10 single 1.390 0.020
0LI C6 C7 single 1.390 0.020
0LI C11 C6 single 1.506 0.020
0LI C7 C8 double 1.390 0.020
0LI H7 C7 single 1.083 0.020
0LI C8 C9 single 1.390 0.020
0LI H8 C8 single 1.083 0.020
0LI C10 C9 double 1.390 0.020
0LI H10 C10 single 1.083 0.020
0LI N2 C13 single 1.350 0.020
0LI C14 C13 double 1.390 0.020
0LI C13 C18 single 1.390 0.020
0LI C15 C14 single 1.390 0.020
0LI C15 C16 double 1.390 0.020
0LI H15 C15 single 1.083 0.020
0LI C16 C17 single 1.487 0.020
0LI C18 C17 double 1.390 0.020
0LI C17 C19 single 1.500 0.020
0LI C20 C16 single 1.511 0.020
0LI H20 C20 single 1.092 0.020
0LI H20A C20 single 1.092 0.020
0LI C21 C22 single 1.524 0.020
0LI H21 C21 single 1.092 0.020
0LI H21A C21 single 1.092 0.020
0LI C22 N4 single 1.469 0.020
0LI H22 C22 single 1.092 0.020
0LI H22A C22 single 1.092 0.020
0LI C23 C24 single 1.524 0.020
0LI H24 C24 single 1.092 0.020
0LI H24A C24 single 1.092 0.020
0LI C81 C82 double 1.390 0.020
0LI C81 C84 single 1.390 0.020
0LI H81 C81 single 1.083 0.020
0LI C82 C83 single 1.390 0.020
0LI H82 C82 single 1.083 0.020
0LI C83 N81 double 1.337 0.020
0LI H83 C83 single 1.083 0.020
0LI N81 N82 single 1.400 0.020
0LI C84 N82 single 1.337 0.020
0LI N82 C2 single 1.337 0.020
0LI C1 C2 double 1.387 0.020
0LI H1 C1 single 1.083 0.020
0LI C2 C3 single 1.335 0.020
0LI C9 C12 single 1.500 0.020
0LI H11 C11 single 1.059 0.020
0LI H11A C11 single 1.059 0.020
0LI H11B C11 single 1.059 0.020
0LI O1 C12 double 1.220 0.020
0LI C12 N2 single 1.330 0.020
0LI HN2 N2 single 1.010 0.020
0LI H14 C14 single 1.083 0.020
0LI H18 C18 single 1.083 0.020
0LI F1 C19 single 1.320 0.020
0LI F2 C19 single 1.320 0.020
0LI C19 F3 single 1.320 0.020
0LI N4 C23 single 1.469 0.020
0LI H23 C23 single 1.092 0.020
0LI H23A C23 single 1.092 0.020
0LI C25 N4 single 1.469 0.020
0LI H25 C25 single 1.059 0.020
0LI H25A C25 single 1.059 0.020
0LI H25B C25 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
0LI F3 C19 F1 109.470 3.000
0LI F3 C19 F2 109.470 3.000
0LI F3 C19 C17 109.470 3.000
0LI F1 C19 F2 109.470 3.000
0LI F1 C19 C17 109.470 3.000
0LI F2 C19 C17 109.470 3.000
0LI C19 C17 C16 120.000 3.000
0LI C19 C17 C18 120.000 3.000
0LI C16 C17 C18 120.000 3.000
0LI C17 C16 C15 120.000 3.000
0LI C17 C16 C20 120.000 3.000
0LI C15 C16 C20 120.000 3.000
0LI C16 C15 H15 120.000 3.000
0LI C16 C15 C14 120.000 3.000
0LI H15 C15 C14 120.000 3.000
0LI C16 C20 H20 109.470 3.000
0LI C16 C20 H20A 109.470 3.000
0LI C16 C20 N3 109.500 3.000
0LI H20 C20 H20A 107.900 3.000
0LI H20 C20 N3 109.470 3.000
0LI H20A C20 N3 109.470 3.000
0LI C20 N3 C24 109.470 3.000
0LI C20 N3 C21 109.470 3.000
0LI C24 N3 C21 109.470 3.000
0LI N3 C24 H24 109.470 3.000
0LI N3 C24 H24A 109.470 3.000
0LI N3 C24 C23 109.470 3.000
0LI H24 C24 H24A 107.900 3.000
0LI H24 C24 C23 109.470 3.000
0LI H24A C24 C23 109.470 3.000
0LI C24 C23 H23 109.470 3.000
0LI C24 C23 H23A 109.470 3.000
0LI C24 C23 N4 109.470 3.000
0LI H23 C23 H23A 107.900 3.000
0LI H23 C23 N4 109.470 3.000
0LI H23A C23 N4 109.470 3.000
0LI C23 N4 C25 109.470 3.000
0LI C23 N4 C22 109.470 3.000
0LI C25 N4 C22 109.470 3.000
0LI N4 C25 H25B 109.470 3.000
0LI N4 C25 H25A 109.470 3.000
0LI N4 C25 H25 109.470 3.000
0LI H25B C25 H25A 109.470 3.000
0LI H25B C25 H25 109.470 3.000
0LI H25A C25 H25 109.470 3.000
0LI N4 C22 H22 109.470 3.000
0LI N4 C22 H22A 109.470 3.000
0LI N4 C22 C21 109.470 3.000
0LI H22 C22 H22A 107.900 3.000
0LI H22 C22 C21 109.470 3.000
0LI H22A C22 C21 109.470 3.000
0LI C22 C21 H21A 109.470 3.000
0LI C22 C21 H21 109.470 3.000
0LI C22 C21 N3 109.470 3.000
0LI H21A C21 H21 107.900 3.000
0LI H21A C21 N3 109.470 3.000
0LI H21 C21 N3 109.470 3.000
0LI C17 C18 H18 120.000 3.000
0LI C17 C18 C13 120.000 3.000
0LI H18 C18 C13 120.000 3.000
0LI C18 C13 C14 120.000 3.000
0LI C18 C13 N2 120.000 3.000
0LI C14 C13 N2 120.000 3.000
0LI C13 C14 H14 120.000 3.000
0LI C13 C14 C15 120.000 3.000
0LI H14 C14 C15 120.000 3.000
0LI C13 N2 HN2 120.000 3.000
0LI C13 N2 C12 120.000 3.000
0LI HN2 N2 C12 120.000 3.000
0LI N2 C12 O1 123.000 3.000
0LI N2 C12 C9 120.000 3.000
0LI O1 C12 C9 120.500 3.000
0LI C12 C9 C8 120.000 3.000
0LI C12 C9 C10 120.000 3.000
0LI C8 C9 C10 120.000 3.000
0LI C9 C8 H8 120.000 3.000
0LI C9 C8 C7 120.000 3.000
0LI H8 C8 C7 120.000 3.000
0LI C8 C7 H7 120.000 3.000
0LI C8 C7 C6 120.000 3.000
0LI H7 C7 C6 120.000 3.000
0LI C7 C6 C11 120.000 3.000
0LI C7 C6 C5 120.000 3.000
0LI C11 C6 C5 120.000 3.000
0LI C6 C11 H11B 109.470 3.000
0LI C6 C11 H11A 109.470 3.000
0LI C6 C11 H11 109.470 3.000
0LI H11B C11 H11A 109.470 3.000
0LI H11B C11 H11 109.470 3.000
0LI H11A C11 H11 109.470 3.000
0LI C9 C10 H10 120.000 3.000
0LI C9 C10 C5 120.000 3.000
0LI H10 C10 C5 120.000 3.000
0LI C10 C5 C4 120.000 3.000
0LI C10 C5 C6 120.000 3.000
0LI C4 C5 C6 120.000 3.000
0LI C5 C4 C3 180.000 3.000
0LI C4 C3 C2 180.000 3.000
0LI C3 C2 C1 108.000 3.000
0LI C3 C2 N82 108.000 3.000
0LI C1 C2 N82 108.000 3.000
0LI C2 C1 H1 126.000 3.000
0LI C2 C1 N1 108.000 3.000
0LI H1 C1 N1 126.000 3.000
0LI C1 N1 C84 108.000 3.000
0LI C2 N82 C84 108.000 3.000
0LI C2 N82 N81 120.000 3.000
0LI C84 N82 N81 120.000 3.000
0LI N82 C84 C81 120.000 3.000
0LI N82 C84 N1 108.000 3.000
0LI C81 C84 N1 132.000 3.000
0LI C84 C81 H81 120.000 3.000
0LI C84 C81 C82 120.000 3.000
0LI H81 C81 C82 120.000 3.000
0LI N82 N81 C83 120.000 3.000
0LI N81 C83 H83 120.000 3.000
0LI N81 C83 C82 120.000 3.000
0LI H83 C83 C82 120.000 3.000
0LI C83 C82 H82 120.000 3.000
0LI C83 C82 C81 120.000 3.000
0LI H82 C82 C81 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
0LI var_1 F3 C19 C17 C18 -115.718 20.000 1
0LI CONST_1 C19 C17 C16 C20 0.000 0.000 0
0LI CONST_2 C17 C16 C15 C14 0.000 0.000 0
0LI CONST_3 C16 C15 C14 C13 0.000 0.000 0
0LI var_2 C17 C16 C20 N3 -79.270 20.000 2
0LI var_3 C16 C20 N3 C24 -71.441 20.000 1
0LI var_4 C20 N3 C21 C22 180.000 20.000 1
0LI var_5 C20 N3 C24 C23 180.000 20.000 1
0LI var_6 N3 C24 C23 N4 60.000 20.000 3
0LI var_7 C24 C23 N4 C22 -60.000 20.000 1
0LI var_8 C23 N4 C25 H25 -176.190 20.000 1
0LI var_9 C23 N4 C22 C21 60.000 20.000 1
0LI var_10 N4 C22 C21 N3 -60.000 20.000 3
0LI CONST_4 C19 C17 C18 C13 180.000 0.000 0
0LI CONST_5 C17 C18 C13 N2 180.000 0.000 0
0LI CONST_6 C18 C13 C14 C15 0.000 0.000 0
0LI var_11 C18 C13 N2 C12 -145.572 20.000 1
0LI CONST_7 C13 N2 C12 C9 180.000 0.000 0
0LI var_12 N2 C12 C9 C10 -179.732 20.000 1
0LI CONST_8 C12 C9 C8 C7 180.000 0.000 0
0LI CONST_9 C9 C8 C7 C6 0.000 0.000 0
0LI CONST_10 C8 C7 C6 C11 180.000 0.000 0
0LI var_13 C7 C6 C11 H11 -90.031 20.000 1
0LI CONST_11 C12 C9 C10 C5 180.000 0.000 0
0LI CONST_12 C9 C10 C5 C4 180.000 0.000 0
0LI CONST_13 C10 C5 C6 C7 0.000 0.000 0
0LI var_14 C10 C5 C4 C3 -163.087 20.000 1
0LI var_15 C5 C4 C3 C2 -163.503 20.000 1
0LI var_16 C4 C3 C2 N82 -0.313 20.000 1
0LI CONST_14 C3 C2 C1 N1 180.000 0.000 0
0LI CONST_15 C2 C1 N1 C84 0.000 0.000 0
0LI CONST_16 C1 N1 C84 N82 0.000 0.000 0
0LI CONST_17 C3 C2 N82 N81 0.000 0.000 0
0LI CONST_18 C2 N82 C84 C81 180.000 0.000 0
0LI CONST_19 N82 C84 C81 C82 0.000 0.000 0
0LI CONST_20 C84 C81 C82 C83 0.000 0.000 0
0LI CONST_21 C2 N82 N81 C83 180.000 0.000 0
0LI CONST_22 N82 N81 C83 C82 0.000 0.000 0
0LI CONST_23 N81 C83 C82 C81 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
0LI chir_01 N3 C20 C21 C24 negativ
0LI chir_02 C19 C17 F1 F2 negativ
0LI chir_03 N4 C22 C23 C25 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
0LI plan-1 N1 0.020
0LI plan-1 C84 0.020
0LI plan-1 C1 0.020
0LI plan-1 C2 0.020
0LI plan-1 C81 0.020
0LI plan-1 N82 0.020
0LI plan-1 H1 0.020
0LI plan-1 C3 0.020
0LI plan-1 C82 0.020
0LI plan-1 C83 0.020
0LI plan-1 N81 0.020
0LI plan-1 H81 0.020
0LI plan-1 H82 0.020
0LI plan-1 H83 0.020
0LI plan-2 C5 0.020
0LI plan-2 C4 0.020
0LI plan-2 C6 0.020
0LI plan-2 C10 0.020
0LI plan-2 C7 0.020
0LI plan-2 C8 0.020
0LI plan-2 C9 0.020
0LI plan-2 C11 0.020
0LI plan-2 H7 0.020
0LI plan-2 H8 0.020
0LI plan-2 H10 0.020
0LI plan-2 C12 0.020
0LI plan-3 C13 0.020
0LI plan-3 N2 0.020
0LI plan-3 C14 0.020
0LI plan-3 C18 0.020
0LI plan-3 C15 0.020
0LI plan-3 C17 0.020
0LI plan-3 C16 0.020
0LI plan-3 H15 0.020
0LI plan-3 C19 0.020
0LI plan-3 H14 0.020
0LI plan-3 C20 0.020
0LI plan-3 H18 0.020
0LI plan-3 HN2 0.020
0LI plan-4 C12 0.020
0LI plan-4 C9 0.020
0LI plan-4 O1 0.020
0LI plan-4 N2 0.020
0LI plan-4 HN2 0.020
0LI plan-5 N2 0.020
0LI plan-5 C13 0.020
0LI plan-5 C12 0.020
0LI plan-5 HN2 0.020
# ------------------------------------------------------
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