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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
SIM SIM 'Simvastatin acid ' non-polymer 70 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SIM
#
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
SIM O18 O O -0.500 0.000 0.000 0.000
SIM C18 C C 0.000 -1.107 0.579 0.071
SIM C19 C CT 0.000 -1.220 2.038 -0.286
SIM C22 C CH3 0.000 -1.842 2.177 -1.677
SIM H223 H H 0.000 -2.097 3.190 -1.852
SIM H222 H H 0.000 -1.147 1.857 -2.410
SIM H221 H H 0.000 -2.715 1.579 -1.736
SIM C23 C CH3 0.000 -2.104 2.748 0.741
SIM H233 H H 0.000 -2.183 3.775 0.490
SIM H232 H H 0.000 -3.068 2.310 0.742
SIM H231 H H 0.000 -1.674 2.654 1.705
SIM C20 C CH2 0.000 0.173 2.672 -0.285
SIM H201 H H 0.000 0.804 2.164 -1.018
SIM H202 H H 0.000 0.617 2.573 0.707
SIM C21 C CH3 0.000 0.059 4.154 -0.649
SIM H213 H H 0.000 -0.372 4.253 -1.612
SIM H212 H H 0.000 -0.553 4.649 0.061
SIM H211 H H 0.000 1.023 4.596 -0.649
SIM O14 O O2 -0.500 -2.121 -0.055 0.439
SIM C14 C CH1 0.000 -2.042 -1.531 0.670
SIM H14 H H 0.000 -1.380 -1.961 -0.095
SIM C15 C CH2 0.000 -1.406 -1.771 2.038
SIM H151 H H 0.000 -2.035 -1.345 2.823
SIM H152 H H 0.000 -0.416 -1.311 2.076
SIM C16 C CH1 0.000 -1.276 -3.287 2.251
SIM H16 H H 0.000 -0.680 -3.728 1.439
SIM C24 C CH3 0.000 -0.608 -3.567 3.598
SIM H243 H H 0.000 0.368 -3.156 3.601
SIM H242 H H 0.000 -1.178 -3.126 4.374
SIM H241 H H 0.000 -0.550 -4.613 3.754
SIM C17 C C1 0.000 -2.666 -3.869 2.238
SIM H17 H H 0.000 -2.890 -4.724 2.854
SIM C13 C CH1 0.000 -3.393 -2.192 0.549
SIM H13 H H 0.000 -3.471 -2.584 -0.475
SIM C12 C C 0.000 -3.613 -3.345 1.482
SIM C11 C C1 0.000 -4.983 -3.907 1.539
SIM H11 H H 0.000 -5.156 -4.867 1.994
SIM C10 C C1 0.000 -5.992 -3.223 1.029
SIM H10 H H 0.000 -6.977 -3.652 1.098
SIM C9 C CH1 0.000 -5.853 -1.889 0.360
SIM H9 H H 0.000 -6.694 -1.249 0.660
SIM C9A C CH3 0.000 -5.892 -2.086 -1.157
SIM H9A3 H H 0.000 -6.798 -2.564 -1.428
SIM H9A2 H H 0.000 -5.834 -1.144 -1.638
SIM H9A1 H H 0.000 -5.073 -2.686 -1.457
SIM C8 C CH1 0.000 -4.541 -1.199 0.740
SIM H8 H H 0.000 -4.582 -0.879 1.790
SIM C7 C CH2 0.000 -4.322 0.018 -0.161
SIM H71 H H 0.000 -3.931 -0.311 -1.126
SIM H72 H H 0.000 -3.606 0.694 0.310
SIM C6 C CH2 0.000 -5.653 0.745 -0.368
SIM H61 H H 0.000 -5.986 1.170 0.581
SIM H62 H H 0.000 -6.401 0.038 -0.732
SIM C5 C CH1 0.000 -5.467 1.867 -1.393
SIM H5 H H 0.000 -4.711 2.576 -1.028
SIM O5 O OH1 0.000 -5.036 1.309 -2.636
SIM HO5 H H 0.000 -5.701 0.685 -2.957
SIM C4 C CH2 0.000 -6.796 2.597 -1.596
SIM H41 H H 0.000 -7.170 2.945 -0.631
SIM H42 H H 0.000 -7.522 1.914 -2.041
SIM C3 C CH1 0.000 -6.583 3.794 -2.524
SIM H3 H H 0.000 -5.787 4.434 -2.119
SIM O3 O OH1 0.000 -6.205 3.329 -3.822
SIM HO3 H H 0.000 -6.905 2.765 -4.178
SIM C2 C CH2 0.000 -7.881 4.596 -2.628
SIM H22 H H 0.000 -8.217 4.875 -1.627
SIM H21 H H 0.000 -8.647 3.986 -3.111
SIM C1 C C 0.000 -7.639 5.840 -3.443
SIM O1A O OC -0.500 -6.502 6.070 -3.911
SIM O1B O OC -0.500 -8.576 6.643 -3.651
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
SIM O18 n/a C18 START
SIM C18 O18 O14 .
SIM C19 C18 C20 .
SIM C22 C19 H221 .
SIM H223 C22 . .
SIM H222 C22 . .
SIM H221 C22 . .
SIM C23 C19 H231 .
SIM H233 C23 . .
SIM H232 C23 . .
SIM H231 C23 . .
SIM C20 C19 C21 .
SIM H201 C20 . .
SIM H202 C20 . .
SIM C21 C20 H211 .
SIM H213 C21 . .
SIM H212 C21 . .
SIM H211 C21 . .
SIM O14 C18 C14 .
SIM C14 O14 C13 .
SIM H14 C14 . .
SIM C15 C14 C16 .
SIM H151 C15 . .
SIM H152 C15 . .
SIM C16 C15 C17 .
SIM H16 C16 . .
SIM C24 C16 H241 .
SIM H243 C24 . .
SIM H242 C24 . .
SIM H241 C24 . .
SIM C17 C16 H17 .
SIM H17 C17 . .
SIM C13 C14 C8 .
SIM H13 C13 . .
SIM C12 C13 C11 .
SIM C11 C12 C10 .
SIM H11 C11 . .
SIM C10 C11 C9 .
SIM H10 C10 . .
SIM C9 C10 C9A .
SIM H9 C9 . .
SIM C9A C9 H9A1 .
SIM H9A3 C9A . .
SIM H9A2 C9A . .
SIM H9A1 C9A . .
SIM C8 C13 C7 .
SIM H8 C8 . .
SIM C7 C8 C6 .
SIM H71 C7 . .
SIM H72 C7 . .
SIM C6 C7 C5 .
SIM H61 C6 . .
SIM H62 C6 . .
SIM C5 C6 C4 .
SIM H5 C5 . .
SIM O5 C5 HO5 .
SIM HO5 O5 . .
SIM C4 C5 C3 .
SIM H41 C4 . .
SIM H42 C4 . .
SIM C3 C4 C2 .
SIM H3 C3 . .
SIM O3 C3 HO3 .
SIM HO3 O3 . .
SIM C2 C3 C1 .
SIM H22 C2 . .
SIM H21 C2 . .
SIM C1 C2 O1B .
SIM O1A C1 . .
SIM O1B C1 . END
SIM C8 C9 . ADD
SIM C12 C17 . 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
SIM O1A C1 deloc 1.250 0.020
SIM O1B C1 deloc 1.250 0.020
SIM O3 C3 single 1.432 0.020
SIM HO3 O3 single 0.967 0.020
SIM O5 C5 single 1.432 0.020
SIM HO5 O5 single 0.967 0.020
SIM C14 O14 single 1.426 0.020
SIM O14 C18 deloc 1.454 0.020
SIM C18 O18 deloc 1.220 0.020
SIM C1 C2 single 1.510 0.020
SIM C2 C3 single 1.524 0.020
SIM H21 C2 single 1.092 0.020
SIM H22 C2 single 1.092 0.020
SIM C3 C4 single 1.524 0.020
SIM H3 C3 single 1.099 0.020
SIM C4 C5 single 1.524 0.020
SIM H41 C4 single 1.092 0.020
SIM H42 C4 single 1.092 0.020
SIM C5 C6 single 1.524 0.020
SIM H5 C5 single 1.099 0.020
SIM C6 C7 single 1.524 0.020
SIM H61 C6 single 1.092 0.020
SIM H62 C6 single 1.092 0.020
SIM C7 C8 single 1.524 0.020
SIM H71 C7 single 1.092 0.020
SIM H72 C7 single 1.092 0.020
SIM C8 C9 single 1.524 0.020
SIM C8 C13 single 1.524 0.020
SIM H8 C8 single 1.099 0.020
SIM C9 C10 single 1.510 0.020
SIM C9A C9 single 1.524 0.020
SIM H9 C9 single 1.099 0.020
SIM C10 C11 double 1.330 0.020
SIM H10 C10 single 1.077 0.020
SIM C11 C12 single 1.475 0.020
SIM H11 C11 single 1.077 0.020
SIM C12 C17 double 1.340 0.020
SIM C12 C13 single 1.500 0.020
SIM C17 C16 single 1.510 0.020
SIM H17 C17 single 1.077 0.020
SIM C16 C15 single 1.524 0.020
SIM C24 C16 single 1.524 0.020
SIM H16 C16 single 1.099 0.020
SIM C15 C14 single 1.524 0.020
SIM H151 C15 single 1.092 0.020
SIM H152 C15 single 1.092 0.020
SIM C13 C14 single 1.524 0.020
SIM H14 C14 single 1.099 0.020
SIM H13 C13 single 1.099 0.020
SIM H9A1 C9A single 1.059 0.020
SIM H9A2 C9A single 1.059 0.020
SIM H9A3 C9A single 1.059 0.020
SIM C19 C18 single 1.507 0.020
SIM C20 C19 single 1.524 0.020
SIM C22 C19 single 1.524 0.020
SIM C23 C19 single 1.524 0.020
SIM C21 C20 single 1.513 0.020
SIM H201 C20 single 1.092 0.020
SIM H202 C20 single 1.092 0.020
SIM H211 C21 single 1.059 0.020
SIM H212 C21 single 1.059 0.020
SIM H213 C21 single 1.059 0.020
SIM H221 C22 single 1.059 0.020
SIM H222 C22 single 1.059 0.020
SIM H223 C22 single 1.059 0.020
SIM H231 C23 single 1.059 0.020
SIM H232 C23 single 1.059 0.020
SIM H233 C23 single 1.059 0.020
SIM H241 C24 single 1.059 0.020
SIM H242 C24 single 1.059 0.020
SIM H243 C24 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
SIM O18 C18 C19 120.500 3.000
SIM O18 C18 O14 119.000 3.000
SIM C19 C18 O14 120.000 3.000
SIM C18 C19 C22 109.470 3.000
SIM C18 C19 C23 109.470 3.000
SIM C18 C19 C20 109.470 3.000
SIM C22 C19 C23 111.000 3.000
SIM C22 C19 C20 111.000 3.000
SIM C23 C19 C20 111.000 3.000
SIM C19 C22 H223 109.470 3.000
SIM C19 C22 H222 109.470 3.000
SIM C19 C22 H221 109.470 3.000
SIM H223 C22 H222 109.470 3.000
SIM H223 C22 H221 109.470 3.000
SIM H222 C22 H221 109.470 3.000
SIM C19 C23 H233 109.470 3.000
SIM C19 C23 H232 109.470 3.000
SIM C19 C23 H231 109.470 3.000
SIM H233 C23 H232 109.470 3.000
SIM H233 C23 H231 109.470 3.000
SIM H232 C23 H231 109.470 3.000
SIM C19 C20 H201 109.470 3.000
SIM C19 C20 H202 109.470 3.000
SIM C19 C20 C21 111.000 3.000
SIM H201 C20 H202 107.900 3.000
SIM H201 C20 C21 109.470 3.000
SIM H202 C20 C21 109.470 3.000
SIM C20 C21 H213 109.470 3.000
SIM C20 C21 H212 109.470 3.000
SIM C20 C21 H211 109.470 3.000
SIM H213 C21 H212 109.470 3.000
SIM H213 C21 H211 109.470 3.000
SIM H212 C21 H211 109.470 3.000
SIM C18 O14 C14 111.800 3.000
SIM O14 C14 H14 109.470 3.000
SIM O14 C14 C15 109.470 3.000
SIM O14 C14 C13 109.470 3.000
SIM H14 C14 C15 108.340 3.000
SIM H14 C14 C13 108.340 3.000
SIM C15 C14 C13 111.000 3.000
SIM C14 C15 H151 109.470 3.000
SIM C14 C15 H152 109.470 3.000
SIM C14 C15 C16 111.000 3.000
SIM H151 C15 H152 107.900 3.000
SIM H151 C15 C16 109.470 3.000
SIM H152 C15 C16 109.470 3.000
SIM C15 C16 H16 108.340 3.000
SIM C15 C16 C24 111.000 3.000
SIM C15 C16 C17 109.470 3.000
SIM H16 C16 C24 108.340 3.000
SIM H16 C16 C17 108.810 3.000
SIM C24 C16 C17 109.470 3.000
SIM C16 C24 H243 109.470 3.000
SIM C16 C24 H242 109.470 3.000
SIM C16 C24 H241 109.470 3.000
SIM H243 C24 H242 109.470 3.000
SIM H243 C24 H241 109.470 3.000
SIM H242 C24 H241 109.470 3.000
SIM C16 C17 H17 120.000 3.000
SIM C16 C17 C12 120.500 3.000
SIM H17 C17 C12 120.000 3.000
SIM C14 C13 H13 108.340 3.000
SIM C14 C13 C12 109.470 3.000
SIM C14 C13 C8 111.000 3.000
SIM H13 C13 C12 108.810 3.000
SIM H13 C13 C8 108.340 3.000
SIM C12 C13 C8 109.470 3.000
SIM C13 C12 C11 120.000 3.000
SIM C13 C12 C17 120.000 3.000
SIM C11 C12 C17 120.000 3.000
SIM C12 C11 H11 120.000 3.000
SIM C12 C11 C10 120.000 3.000
SIM H11 C11 C10 120.000 3.000
SIM C11 C10 H10 120.000 3.000
SIM C11 C10 C9 120.000 3.000
SIM H10 C10 C9 120.000 3.000
SIM C10 C9 H9 108.810 3.000
SIM C10 C9 C9A 109.470 3.000
SIM C10 C9 C8 109.470 3.000
SIM H9 C9 C9A 108.340 3.000
SIM H9 C9 C8 108.340 3.000
SIM C9A C9 C8 111.000 3.000
SIM C9 C9A H9A3 109.470 3.000
SIM C9 C9A H9A2 109.470 3.000
SIM C9 C9A H9A1 109.470 3.000
SIM H9A3 C9A H9A2 109.470 3.000
SIM H9A3 C9A H9A1 109.470 3.000
SIM H9A2 C9A H9A1 109.470 3.000
SIM C13 C8 H8 108.340 3.000
SIM C13 C8 C7 111.000 3.000
SIM C13 C8 C9 111.000 3.000
SIM H8 C8 C7 108.340 3.000
SIM H8 C8 C9 108.340 3.000
SIM C7 C8 C9 111.000 3.000
SIM C8 C7 H71 109.470 3.000
SIM C8 C7 H72 109.470 3.000
SIM C8 C7 C6 111.000 3.000
SIM H71 C7 H72 107.900 3.000
SIM H71 C7 C6 109.470 3.000
SIM H72 C7 C6 109.470 3.000
SIM C7 C6 H61 109.470 3.000
SIM C7 C6 H62 109.470 3.000
SIM C7 C6 C5 111.000 3.000
SIM H61 C6 H62 107.900 3.000
SIM H61 C6 C5 109.470 3.000
SIM H62 C6 C5 109.470 3.000
SIM C6 C5 H5 108.340 3.000
SIM C6 C5 O5 109.470 3.000
SIM C6 C5 C4 109.470 3.000
SIM H5 C5 O5 109.470 3.000
SIM H5 C5 C4 108.340 3.000
SIM O5 C5 C4 109.470 3.000
SIM C5 O5 HO5 109.470 3.000
SIM C5 C4 H41 109.470 3.000
SIM C5 C4 H42 109.470 3.000
SIM C5 C4 C3 111.000 3.000
SIM H41 C4 H42 107.900 3.000
SIM H41 C4 C3 109.470 3.000
SIM H42 C4 C3 109.470 3.000
SIM C4 C3 H3 108.340 3.000
SIM C4 C3 O3 109.470 3.000
SIM C4 C3 C2 109.470 3.000
SIM H3 C3 O3 109.470 3.000
SIM H3 C3 C2 108.340 3.000
SIM O3 C3 C2 109.470 3.000
SIM C3 O3 HO3 109.470 3.000
SIM C3 C2 H22 109.470 3.000
SIM C3 C2 H21 109.470 3.000
SIM C3 C2 C1 109.470 3.000
SIM H22 C2 H21 107.900 3.000
SIM H22 C2 C1 109.470 3.000
SIM H21 C2 C1 109.470 3.000
SIM C2 C1 O1A 118.500 3.000
SIM C2 C1 O1B 118.500 3.000
SIM O1A C1 O1B 123.000 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
SIM var_1 O18 C18 C19 C20 -17.017 20.000 1
SIM var_2 C18 C19 C22 H221 48.981 20.000 1
SIM var_3 C18 C19 C23 H231 60.002 20.000 1
SIM var_4 C18 C19 C20 C21 179.971 20.000 1
SIM var_5 C19 C20 C21 H211 179.997 20.000 3
SIM var_6 O18 C18 O14 C14 -5.821 20.000 1
SIM var_7 C18 O14 C14 C13 -156.672 20.000 1
SIM var_8 O14 C14 C15 C16 180.000 20.000 3
SIM var_9 C14 C15 C16 C17 -60.000 20.000 3
SIM var_10 C15 C16 C24 H241 178.167 20.000 3
SIM var_11 C15 C16 C17 C12 30.000 20.000 1
SIM var_12 O14 C14 C13 C8 -30.000 20.000 3
SIM var_13 C14 C13 C12 C11 180.000 20.000 3
SIM var_14 C13 C12 C17 C16 0.000 20.000 1
SIM var_15 C13 C12 C11 C10 0.000 20.000 1
SIM var_16 C12 C11 C10 C9 0.000 20.000 1
SIM var_17 C11 C10 C9 C9A 90.000 20.000 1
SIM var_18 C10 C9 C9A H9A1 -62.260 20.000 3
SIM var_19 C14 C13 C8 C7 60.000 20.000 3
SIM var_20 C13 C8 C9 C10 60.000 20.000 3
SIM var_21 C13 C8 C7 C6 159.567 20.000 3
SIM var_22 C8 C7 C6 C5 -173.629 20.000 3
SIM var_23 C7 C6 C5 C4 -179.790 20.000 3
SIM var_24 C6 C5 O5 HO5 59.965 20.000 1
SIM var_25 C6 C5 C4 C3 174.998 20.000 3
SIM var_26 C5 C4 C3 C2 -174.982 20.000 3
SIM var_27 C4 C3 O3 HO3 59.975 20.000 1
SIM var_28 C4 C3 C2 C1 175.049 20.000 3
SIM var_29 C3 C2 C1 O1B -179.971 20.000 3
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
SIM chir_01 C3 O3 C2 C4 negativ
SIM chir_02 C5 O5 C4 C6 negativ
SIM chir_03 C8 C7 C9 C13 negativ
SIM chir_04 C9 C8 C10 C9A positiv
SIM chir_05 C16 C17 C15 C24 negativ
SIM chir_06 C14 O14 C15 C13 negativ
SIM chir_07 C13 C8 C12 C14 positiv
SIM chir_08 C19 C18 C20 C22 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
SIM plan-1 C1 0.020
SIM plan-1 O1A 0.020
SIM plan-1 O1B 0.020
SIM plan-1 C2 0.020
SIM plan-2 C10 0.020
SIM plan-2 C9 0.020
SIM plan-2 C11 0.020
SIM plan-2 H10 0.020
SIM plan-2 H11 0.020
SIM plan-3 C11 0.020
SIM plan-3 C10 0.020
SIM plan-3 C12 0.020
SIM plan-3 H11 0.020
SIM plan-3 H10 0.020
SIM plan-4 C12 0.020
SIM plan-4 C11 0.020
SIM plan-4 C17 0.020
SIM plan-4 C13 0.020
SIM plan-4 H11 0.020
SIM plan-4 H17 0.020
SIM plan-5 C17 0.020
SIM plan-5 C12 0.020
SIM plan-5 C16 0.020
SIM plan-5 H17 0.020
SIM plan-6 C18 0.020
SIM plan-6 O14 0.020
SIM plan-6 O18 0.020
SIM plan-6 C19 0.020
# ------------------------------------------------------
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