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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
730 730 '(S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERI' non-polymer 74 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_730
#
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
730 O25 O O 0.000 0.000 0.000 0.000
730 C24 C C 0.000 0.000 0.000 0.000
730 N26 N N 0.000 0.000 0.000 0.000
730 C27 C CH2 0.000 0.000 0.000 0.000
730 H271 H H 0.000 0.000 0.000 0.000
730 H272 H H 0.000 0.000 0.000 0.000
730 C28 C CH2 0.000 0.000 0.000 0.000
730 H281 H H 0.000 0.000 0.000 0.000
730 H282 H H 0.000 0.000 0.000 0.000
730 C29 C CH1 0.000 0.000 0.000 0.000
730 H29 H H 0.000 0.000 0.000 0.000
730 C32 C CH2 0.000 0.000 0.000 0.000
730 H321 H H 0.000 0.000 0.000 0.000
730 H322 H H 0.000 0.000 0.000 0.000
730 C33 C CH2 0.000 0.000 0.000 0.000
730 H331 H H 0.000 0.000 0.000 0.000
730 H332 H H 0.000 0.000 0.000 0.000
730 N34 N NH1 0.000 0.000 0.000 0.000
730 HN34 H H 0.000 0.000 0.000 0.000
730 C35 C C 0.000 0.000 0.000 0.000
730 N36 N NH2 0.000 0.000 0.000 0.000
730 H362 H H 0.000 0.000 0.000 0.000
730 H361 H H 0.000 0.000 0.000 0.000
730 N37 N N 0.000 0.000 0.000 0.000
730 HN37 H H 0.000 0.000 0.000 0.000
730 C30 C CH2 0.000 0.000 0.000 0.000
730 H301 H H 0.000 0.000 0.000 0.000
730 H302 H H 0.000 0.000 0.000 0.000
730 C31 C CH2 0.000 0.000 0.000 0.000
730 H312 H H 0.000 0.000 0.000 0.000
730 H311 H H 0.000 0.000 0.000 0.000
730 C13 C CH1 0.000 0.000 0.000 0.000
730 H13 H H 0.000 0.000 0.000 0.000
730 C14 C CH2 0.000 0.000 0.000 0.000
730 H141 H H 0.000 0.000 0.000 0.000
730 H142 H H 0.000 0.000 0.000 0.000
730 C15 C CR6 0.000 0.000 0.000 0.000
730 C16 C CR16 0.000 0.000 0.000 0.000
730 H16 H H 0.000 0.000 0.000 0.000
730 C17 C CR16 0.000 0.000 0.000 0.000
730 H17 H H 0.000 0.000 0.000 0.000
730 C18 C CR16 0.000 0.000 0.000 0.000
730 H18 H H 0.000 0.000 0.000 0.000
730 C19 C CR6 0.000 0.000 0.000 0.000
730 C21 C C 0.000 0.000 0.000 0.000
730 N22 N NH2 0.000 0.000 0.000 0.000
730 H222 H H 0.000 0.000 0.000 0.000
730 H221 H H 0.000 0.000 0.000 0.000
730 N23 N N 0.000 0.000 0.000 0.000
730 HN23 H H 0.000 0.000 0.000 0.000
730 C20 C CR16 0.000 0.000 0.000 0.000
730 H20 H H 0.000 0.000 0.000 0.000
730 N12 N NH1 0.000 0.000 0.000 0.000
730 HN12 H H 0.000 0.000 0.000 0.000
730 S1 S ST 0.000 0.000 0.000 0.000
730 O39 O OS 0.000 0.000 0.000 0.000
730 O38 O OS 0.000 0.000 0.000 0.000
730 C2 C CR6 0.000 0.000 0.000 0.000
730 C3 C CR16 0.000 0.000 0.000 0.000
730 H3 H H 0.000 0.000 0.000 0.000
730 C4 C CR66 0.000 0.000 0.000 0.000
730 C5 C CR66 0.000 0.000 0.000 0.000
730 C6 C CR16 0.000 0.000 0.000 0.000
730 H6 H H 0.000 0.000 0.000 0.000
730 C7 C CR16 0.000 0.000 0.000 0.000
730 H7 H H 0.000 0.000 0.000 0.000
730 C8 C CR16 0.000 0.000 0.000 0.000
730 H8 H H 0.000 0.000 0.000 0.000
730 C9 C CR16 0.000 0.000 0.000 0.000
730 H9 H H 0.000 0.000 0.000 0.000
730 C10 C CR16 0.000 0.000 0.000 0.000
730 H10 H H 0.000 0.000 0.000 0.000
730 C11 C CR16 0.000 0.000 0.000 0.000
730 H11 H H 0.000 0.000 0.000 0.000
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
730 O25 n/a C24 START
730 C24 O25 C13 .
730 N26 C24 C27 .
730 C27 N26 C28 .
730 H271 C27 . .
730 H272 C27 . .
730 C28 C27 C29 .
730 H281 C28 . .
730 H282 C28 . .
730 C29 C28 C30 .
730 H29 C29 . .
730 C32 C29 C33 .
730 H321 C32 . .
730 H322 C32 . .
730 C33 C32 N34 .
730 H331 C33 . .
730 H332 C33 . .
730 N34 C33 C35 .
730 HN34 N34 . .
730 C35 N34 N37 .
730 N36 C35 H361 .
730 H362 N36 . .
730 H361 N36 . .
730 N37 C35 HN37 .
730 HN37 N37 . .
730 C30 C29 C31 .
730 H301 C30 . .
730 H302 C30 . .
730 C31 C30 H311 .
730 H312 C31 . .
730 H311 C31 . .
730 C13 C24 N12 .
730 H13 C13 . .
730 C14 C13 C15 .
730 H141 C14 . .
730 H142 C14 . .
730 C15 C14 C16 .
730 C16 C15 C17 .
730 H16 C16 . .
730 C17 C16 C18 .
730 H17 C17 . .
730 C18 C17 C19 .
730 H18 C18 . .
730 C19 C18 C20 .
730 C21 C19 N23 .
730 N22 C21 H221 .
730 H222 N22 . .
730 H221 N22 . .
730 N23 C21 HN23 .
730 HN23 N23 . .
730 C20 C19 H20 .
730 H20 C20 . .
730 N12 C13 S1 .
730 HN12 N12 . .
730 S1 N12 C2 .
730 O39 S1 . .
730 O38 S1 . .
730 C2 S1 C3 .
730 C3 C2 C4 .
730 H3 C3 . .
730 C4 C3 C8 .
730 C5 C4 C6 .
730 C6 C5 C7 .
730 H6 C6 . .
730 C7 C6 H7 .
730 H7 C7 . .
730 C8 C4 C9 .
730 H8 C8 . .
730 C9 C8 C10 .
730 H9 C9 . .
730 C10 C9 C11 .
730 H10 C10 . .
730 C11 C10 H11 .
730 H11 C11 . END
730 N26 C31 . ADD
730 C15 C20 . ADD
730 C2 C7 . ADD
730 C5 C11 . 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
730 O39 S1 double 1.436 0.020
730 O38 S1 double 1.436 0.020
730 S1 N12 single 1.600 0.020
730 C2 S1 single 1.595 0.020
730 N12 C13 single 1.450 0.020
730 HN12 N12 single 1.010 0.020
730 C13 C24 single 1.500 0.020
730 C14 C13 single 1.524 0.020
730 H13 C13 single 1.099 0.020
730 N26 C24 single 1.330 0.020
730 C24 O25 double 1.220 0.020
730 N26 C31 single 1.455 0.020
730 C27 N26 single 1.455 0.020
730 C31 C30 single 1.524 0.020
730 H311 C31 single 1.092 0.020
730 H312 C31 single 1.092 0.020
730 C30 C29 single 1.524 0.020
730 H301 C30 single 1.092 0.020
730 H302 C30 single 1.092 0.020
730 C32 C29 single 1.524 0.020
730 C29 C28 single 1.524 0.020
730 H29 C29 single 1.099 0.020
730 C33 C32 single 1.524 0.020
730 H321 C32 single 1.092 0.020
730 H322 C32 single 1.092 0.020
730 N34 C33 single 1.450 0.020
730 H331 C33 single 1.092 0.020
730 H332 C33 single 1.092 0.020
730 C35 N34 single 1.330 0.020
730 HN34 N34 single 1.010 0.020
730 N37 C35 double 1.260 0.020
730 N36 C35 single 1.332 0.020
730 HN37 N37 single 0.954 0.020
730 H361 N36 single 1.010 0.020
730 H362 N36 single 1.010 0.020
730 C28 C27 single 1.524 0.020
730 H281 C28 single 1.092 0.020
730 H282 C28 single 1.092 0.020
730 H271 C27 single 1.092 0.020
730 H272 C27 single 1.092 0.020
730 C15 C14 single 1.511 0.020
730 H141 C14 single 1.092 0.020
730 H142 C14 single 1.092 0.020
730 C15 C20 double 1.390 0.020
730 C16 C15 single 1.390 0.020
730 C20 C19 single 1.390 0.020
730 H20 C20 single 1.083 0.020
730 C21 C19 single 1.500 0.020
730 C19 C18 double 1.390 0.020
730 N23 C21 double 1.260 0.020
730 N22 C21 single 1.332 0.020
730 HN23 N23 single 0.954 0.020
730 H221 N22 single 1.010 0.020
730 H222 N22 single 1.010 0.020
730 C18 C17 single 1.390 0.020
730 H18 C18 single 1.083 0.020
730 C17 C16 double 1.390 0.020
730 H17 C17 single 1.083 0.020
730 H16 C16 single 1.083 0.020
730 C2 C7 single 1.390 0.020
730 C3 C2 double 1.390 0.020
730 C7 C6 double 1.390 0.020
730 H7 C7 single 1.083 0.020
730 C6 C5 single 1.390 0.020
730 H6 C6 single 1.083 0.020
730 C5 C11 double 1.390 0.020
730 C5 C4 single 1.490 0.020
730 C11 C10 single 1.390 0.020
730 H11 C11 single 1.083 0.020
730 C10 C9 double 1.390 0.020
730 H10 C10 single 1.083 0.020
730 C9 C8 single 1.390 0.020
730 H9 C9 single 1.083 0.020
730 C8 C4 double 1.390 0.020
730 H8 C8 single 1.083 0.020
730 C4 C3 single 1.390 0.020
730 H3 C3 single 1.083 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
730 O25 C24 N26 123.000 3.000
730 O25 C24 C13 120.500 3.000
730 N26 C24 C13 116.500 3.000
730 C24 N26 C27 127.000 3.000
730 C24 N26 C31 127.000 3.000
730 C27 N26 C31 120.000 3.000
730 N26 C27 H271 109.470 3.000
730 N26 C27 H272 109.470 3.000
730 N26 C27 C28 105.000 3.000
730 H271 C27 H272 107.900 3.000
730 H271 C27 C28 109.470 3.000
730 H272 C27 C28 109.470 3.000
730 C27 C28 H281 109.470 3.000
730 C27 C28 H282 109.470 3.000
730 C27 C28 C29 111.000 3.000
730 H281 C28 H282 107.900 3.000
730 H281 C28 C29 109.470 3.000
730 H282 C28 C29 109.470 3.000
730 C28 C29 H29 108.340 3.000
730 C28 C29 C32 109.470 3.000
730 C28 C29 C30 109.470 3.000
730 H29 C29 C32 108.340 3.000
730 H29 C29 C30 108.340 3.000
730 C32 C29 C30 109.470 3.000
730 C29 C32 H321 109.470 3.000
730 C29 C32 H322 109.470 3.000
730 C29 C32 C33 111.000 3.000
730 H321 C32 H322 107.900 3.000
730 H321 C32 C33 109.470 3.000
730 H322 C32 C33 109.470 3.000
730 C32 C33 H331 109.470 3.000
730 C32 C33 H332 109.470 3.000
730 C32 C33 N34 112.000 3.000
730 H331 C33 H332 107.900 3.000
730 H331 C33 N34 109.470 3.000
730 H332 C33 N34 109.470 3.000
730 C33 N34 HN34 118.500 3.000
730 C33 N34 C35 121.500 3.000
730 HN34 N34 C35 120.000 3.000
730 N34 C35 N36 120.000 3.000
730 N34 C35 N37 120.000 3.000
730 N36 C35 N37 120.000 3.000
730 C35 N36 H362 120.000 3.000
730 C35 N36 H361 120.000 3.000
730 H362 N36 H361 120.000 3.000
730 C35 N37 HN37 120.000 3.000
730 C29 C30 H301 109.470 3.000
730 C29 C30 H302 109.470 3.000
730 C29 C30 C31 111.000 3.000
730 H301 C30 H302 107.900 3.000
730 H301 C30 C31 109.470 3.000
730 H302 C30 C31 109.470 3.000
730 C30 C31 H312 109.470 3.000
730 C30 C31 H311 109.470 3.000
730 C30 C31 N26 105.000 3.000
730 H312 C31 H311 107.900 3.000
730 H312 C31 N26 109.470 3.000
730 H311 C31 N26 109.470 3.000
730 C24 C13 H13 108.810 3.000
730 C24 C13 C14 109.470 3.000
730 C24 C13 N12 111.600 3.000
730 H13 C13 C14 108.340 3.000
730 H13 C13 N12 108.550 3.000
730 C14 C13 N12 110.000 3.000
730 C13 C14 H141 109.470 3.000
730 C13 C14 H142 109.470 3.000
730 C13 C14 C15 109.470 3.000
730 H141 C14 H142 107.900 3.000
730 H141 C14 C15 109.470 3.000
730 H142 C14 C15 109.470 3.000
730 C14 C15 C16 120.000 3.000
730 C14 C15 C20 120.000 3.000
730 C16 C15 C20 120.000 3.000
730 C15 C16 H16 120.000 3.000
730 C15 C16 C17 120.000 3.000
730 H16 C16 C17 120.000 3.000
730 C16 C17 H17 120.000 3.000
730 C16 C17 C18 120.000 3.000
730 H17 C17 C18 120.000 3.000
730 C17 C18 H18 120.000 3.000
730 C17 C18 C19 120.000 3.000
730 H18 C18 C19 120.000 3.000
730 C18 C19 C21 120.000 3.000
730 C18 C19 C20 120.000 3.000
730 C21 C19 C20 120.000 3.000
730 C19 C21 N22 120.000 3.000
730 C19 C21 N23 120.000 3.000
730 N22 C21 N23 120.000 3.000
730 C21 N22 H222 120.000 3.000
730 C21 N22 H221 120.000 3.000
730 H222 N22 H221 120.000 3.000
730 C21 N23 HN23 120.000 3.000
730 C19 C20 H20 120.000 3.000
730 C19 C20 C15 120.000 3.000
730 H20 C20 C15 120.000 3.000
730 C13 N12 HN12 118.500 3.000
730 C13 N12 S1 120.000 3.000
730 HN12 N12 S1 120.000 3.000
730 N12 S1 O39 109.500 3.000
730 N12 S1 O38 109.500 3.000
730 N12 S1 C2 109.500 3.000
730 O39 S1 O38 109.500 3.000
730 O39 S1 C2 109.500 3.000
730 O38 S1 C2 109.500 3.000
730 S1 C2 C3 120.000 3.000
730 S1 C2 C7 120.000 3.000
730 C3 C2 C7 120.000 3.000
730 C2 C3 H3 120.000 3.000
730 C2 C3 C4 120.000 3.000
730 H3 C3 C4 120.000 3.000
730 C3 C4 C5 120.000 3.000
730 C3 C4 C8 120.000 3.000
730 C5 C4 C8 120.000 3.000
730 C4 C5 C6 120.000 3.000
730 C4 C5 C11 120.000 3.000
730 C6 C5 C11 120.000 3.000
730 C5 C6 H6 120.000 3.000
730 C5 C6 C7 120.000 3.000
730 H6 C6 C7 120.000 3.000
730 C6 C7 H7 120.000 3.000
730 C6 C7 C2 120.000 3.000
730 H7 C7 C2 120.000 3.000
730 C4 C8 H8 120.000 3.000
730 C4 C8 C9 120.000 3.000
730 H8 C8 C9 120.000 3.000
730 C8 C9 H9 120.000 3.000
730 C8 C9 C10 120.000 3.000
730 H9 C9 C10 120.000 3.000
730 C9 C10 H10 120.000 3.000
730 C9 C10 C11 120.000 3.000
730 H10 C10 C11 120.000 3.000
730 C10 C11 H11 120.000 3.000
730 C10 C11 C5 120.000 3.000
730 H11 C11 C5 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
730 CONST_1 O25 C24 N26 C27 0.000 0.000 0
730 var_1 C24 N26 C31 C30 0.000 20.000 1
730 var_2 C24 N26 C27 C28 0.000 20.000 1
730 var_3 N26 C27 C28 C29 0.000 20.000 3
730 var_4 C27 C28 C29 C30 0.000 20.000 3
730 var_5 C28 C29 C32 C33 0.000 20.000 3
730 var_6 C29 C32 C33 N34 0.000 20.000 3
730 var_7 C32 C33 N34 C35 0.000 20.000 3
730 CONST_2 C33 N34 C35 N37 0.000 0.000 0
730 CONST_3 N34 C35 N36 H361 0.000 0.000 0
730 CONST_4 N34 C35 N37 HN37 0.000 0.000 0
730 var_8 C28 C29 C30 C31 0.000 20.000 3
730 var_9 C29 C30 C31 N26 0.000 20.000 3
730 var_10 O25 C24 C13 N12 0.000 20.000 3
730 var_11 C24 C13 C14 C15 0.000 20.000 3
730 var_12 C13 C14 C15 C16 0.000 20.000 2
730 CONST_5 C14 C15 C20 C19 0.000 0.000 0
730 CONST_6 C14 C15 C16 C17 0.000 0.000 0
730 CONST_7 C15 C16 C17 C18 0.000 0.000 0
730 CONST_8 C16 C17 C18 C19 0.000 0.000 0
730 CONST_9 C17 C18 C19 C20 0.000 0.000 0
730 var_13 C18 C19 C21 N23 0.000 20.000 1
730 CONST_10 C19 C21 N22 H221 0.000 0.000 0
730 CONST_11 C19 C21 N23 HN23 0.000 0.000 0
730 CONST_12 C18 C19 C20 C15 0.000 0.000 0
730 var_14 C24 C13 N12 S1 0.000 20.000 3
730 var_15 C13 N12 S1 C2 0.000 20.000 1
730 var_16 N12 S1 C2 C3 0.000 20.000 1
730 CONST_13 S1 C2 C7 C6 0.000 0.000 0
730 CONST_14 S1 C2 C3 C4 0.000 0.000 0
730 CONST_15 C2 C3 C4 C8 0.000 0.000 0
730 CONST_16 C3 C4 C5 C6 0.000 0.000 0
730 CONST_17 C4 C5 C11 C10 0.000 0.000 0
730 CONST_18 C4 C5 C6 C7 0.000 0.000 0
730 CONST_19 C5 C6 C7 C2 0.000 0.000 0
730 CONST_20 C3 C4 C8 C9 0.000 0.000 0
730 CONST_21 C4 C8 C9 C10 0.000 0.000 0
730 CONST_22 C8 C9 C10 C11 0.000 0.000 0
730 CONST_23 C9 C10 C11 C5 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
730 chir_01 S1 O39 O38 N12 positiv
730 chir_02 C13 N12 C24 C14 positiv
730 chir_03 C29 C30 C32 C28 positiv
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
730 plan-1 N12 0.020
730 plan-1 S1 0.020
730 plan-1 C13 0.020
730 plan-1 HN12 0.020
730 plan-2 C24 0.020
730 plan-2 C13 0.020
730 plan-2 N26 0.020
730 plan-2 O25 0.020
730 plan-3 N26 0.020
730 plan-3 C24 0.020
730 plan-3 C31 0.020
730 plan-3 C27 0.020
730 plan-4 N34 0.020
730 plan-4 C33 0.020
730 plan-4 C35 0.020
730 plan-4 HN34 0.020
730 plan-5 C35 0.020
730 plan-5 N34 0.020
730 plan-5 N37 0.020
730 plan-5 N36 0.020
730 plan-5 HN37 0.020
730 plan-5 HN34 0.020
730 plan-5 H362 0.020
730 plan-5 H361 0.020
730 plan-6 N36 0.020
730 plan-6 C35 0.020
730 plan-6 H361 0.020
730 plan-6 H362 0.020
730 plan-7 C15 0.020
730 plan-7 C14 0.020
730 plan-7 C20 0.020
730 plan-7 C16 0.020
730 plan-7 C19 0.020
730 plan-7 C18 0.020
730 plan-7 C17 0.020
730 plan-7 H20 0.020
730 plan-7 C21 0.020
730 plan-7 H18 0.020
730 plan-7 H17 0.020
730 plan-7 H16 0.020
730 plan-8 C21 0.020
730 plan-8 C19 0.020
730 plan-8 N23 0.020
730 plan-8 N22 0.020
730 plan-8 HN23 0.020
730 plan-8 H222 0.020
730 plan-8 H221 0.020
730 plan-9 N22 0.020
730 plan-9 C21 0.020
730 plan-9 H221 0.020
730 plan-9 H222 0.020
730 plan-10 C2 0.020
730 plan-10 S1 0.020
730 plan-10 C7 0.020
730 plan-10 C3 0.020
730 plan-10 C6 0.020
730 plan-10 H7 0.020
730 plan-10 C5 0.020
730 plan-10 H6 0.020
730 plan-10 C11 0.020
730 plan-10 C4 0.020
730 plan-10 C10 0.020
730 plan-10 C9 0.020
730 plan-10 C8 0.020
730 plan-10 H11 0.020
730 plan-10 H10 0.020
730 plan-10 H9 0.020
730 plan-10 H8 0.020
730 plan-10 H3 0.020
# ------------------------------------------------------
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