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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
SB3 SB3 '"1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETH' non-polymer 68 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SB3
#
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
SB3 O4 O O 0.000 0.000 0.000 0.000
SB3 C9 C C 0.000 -0.773 -0.095 -0.923
SB3 C10 C CT 0.000 -0.289 0.101 -2.335
SB3 C13 C CH3 0.000 -1.043 1.269 -2.975
SB3 H133 H H 0.000 -0.703 1.409 -3.968
SB3 H132 H H 0.000 -2.082 1.058 -2.984
SB3 H131 H H 0.000 -0.869 2.152 -2.416
SB3 C14 C CH3 0.000 -0.543 -1.172 -3.142
SB3 H143 H H 0.000 -1.581 -1.385 -3.150
SB3 H142 H H 0.000 -0.204 -1.034 -4.136
SB3 H141 H H 0.000 -0.021 -1.981 -2.701
SB3 C11 C CH2 0.000 1.209 0.409 -2.323
SB3 H111 H H 0.000 1.747 -0.424 -1.865
SB3 H112 H H 0.000 1.388 1.318 -1.746
SB3 C12 C CH3 0.000 1.700 0.608 -3.758
SB3 H123 H H 0.000 1.526 -0.274 -4.320
SB3 H122 H H 0.000 1.180 1.416 -4.205
SB3 H121 H H 0.000 2.739 0.821 -3.753
SB3 C8 C C 0.000 -2.208 -0.407 -0.662
SB3 O3 O O 0.000 -3.009 -0.383 -1.572
SB3 N7 N N 0.000 -2.616 -0.714 0.585
SB3 C6 C CH2 0.000 -1.675 -1.282 1.562
SB3 H61 H H 0.000 -0.666 -1.281 1.146
SB3 H62 H H 0.000 -1.967 -2.306 1.803
SB3 C5 C CH2 0.000 -1.708 -0.427 2.833
SB3 H51 H H 0.000 -1.325 0.571 2.611
SB3 H52 H H 0.000 -1.086 -0.892 3.601
SB3 C4 C CH2 0.000 -3.149 -0.323 3.335
SB3 H41 H H 0.000 -3.170 0.265 4.255
SB3 H42 H H 0.000 -3.536 -1.324 3.536
SB3 C3 C CH2 0.000 -4.015 0.358 2.273
SB3 H32 H H 0.000 -3.615 1.351 2.059
SB3 H31 H H 0.000 -5.038 0.450 2.642
SB3 C2 C CH1 0.000 -4.007 -0.482 0.997
SB3 H2 H H 0.000 -4.497 -1.446 1.189
SB3 C1 C C 0.000 -4.745 0.248 -0.093
SB3 O1 O O -0.500 -4.254 1.282 -0.599
SB3 O2 O O2 -0.500 -5.851 -0.178 -0.494
SB3 C15 C CH1 0.000 -6.644 0.495 -1.573
SB3 H15 H H 0.000 -6.423 1.572 -1.551
SB3 C24 C CR6 0.000 -6.230 -0.053 -2.916
SB3 C29 C CR16 0.000 -6.245 0.764 -4.030
SB3 H29 H H 0.000 -6.557 1.797 -3.940
SB3 C28 C CR16 0.000 -5.862 0.263 -5.260
SB3 H28 H H 0.000 -5.867 0.905 -6.132
SB3 C27 C CR16 0.000 -5.473 -1.058 -5.376
SB3 H27 H H 0.000 -5.175 -1.452 -6.340
SB3 C26 C CR16 0.000 -5.463 -1.877 -4.263
SB3 H26 H H 0.000 -5.159 -2.912 -4.354
SB3 C25 C CR16 0.000 -5.842 -1.373 -3.032
SB3 H25 H H 0.000 -5.834 -2.014 -2.159
SB3 C16 C CH2 0.000 -8.150 0.302 -1.386
SB3 H161 H H 0.000 -8.389 -0.762 -1.434
SB3 H162 H H 0.000 -8.685 0.830 -2.178
SB3 C17 C CH2 0.000 -8.570 0.860 -0.025
SB3 H171 H H 0.000 -8.329 1.924 0.022
SB3 H172 H H 0.000 -8.033 0.331 0.766
SB3 C18 C CR6 0.000 -10.054 0.671 0.160
SB3 C23 C CR16 0.000 -10.932 1.656 -0.248
SB3 H23 H H 0.000 -10.554 2.567 -0.697
SB3 C22 C CR16 0.000 -12.293 1.480 -0.082
SB3 H22 H H 0.000 -12.982 2.250 -0.409
SB3 C21 C CR16 0.000 -12.775 0.324 0.499
SB3 H21 H H 0.000 -13.841 0.187 0.630
SB3 C20 C CR16 0.000 -11.896 -0.659 0.913
SB3 H20 H H 0.000 -12.273 -1.565 1.370
SB3 C19 C CR16 0.000 -10.535 -0.486 0.743
SB3 H19 H H 0.000 -9.846 -1.256 1.067
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
SB3 O4 n/a C9 START
SB3 C9 O4 C8 .
SB3 C10 C9 C11 .
SB3 C13 C10 H131 .
SB3 H133 C13 . .
SB3 H132 C13 . .
SB3 H131 C13 . .
SB3 C14 C10 H141 .
SB3 H143 C14 . .
SB3 H142 C14 . .
SB3 H141 C14 . .
SB3 C11 C10 C12 .
SB3 H111 C11 . .
SB3 H112 C11 . .
SB3 C12 C11 H121 .
SB3 H123 C12 . .
SB3 H122 C12 . .
SB3 H121 C12 . .
SB3 C8 C9 N7 .
SB3 O3 C8 . .
SB3 N7 C8 C2 .
SB3 C6 N7 C5 .
SB3 H61 C6 . .
SB3 H62 C6 . .
SB3 C5 C6 C4 .
SB3 H51 C5 . .
SB3 H52 C5 . .
SB3 C4 C5 C3 .
SB3 H41 C4 . .
SB3 H42 C4 . .
SB3 C3 C4 H31 .
SB3 H32 C3 . .
SB3 H31 C3 . .
SB3 C2 N7 C1 .
SB3 H2 C2 . .
SB3 C1 C2 O2 .
SB3 O1 C1 . .
SB3 O2 C1 C15 .
SB3 C15 O2 C16 .
SB3 H15 C15 . .
SB3 C24 C15 C29 .
SB3 C29 C24 C28 .
SB3 H29 C29 . .
SB3 C28 C29 C27 .
SB3 H28 C28 . .
SB3 C27 C28 C26 .
SB3 H27 C27 . .
SB3 C26 C27 C25 .
SB3 H26 C26 . .
SB3 C25 C26 H25 .
SB3 H25 C25 . .
SB3 C16 C15 C17 .
SB3 H161 C16 . .
SB3 H162 C16 . .
SB3 C17 C16 C18 .
SB3 H171 C17 . .
SB3 H172 C17 . .
SB3 C18 C17 C23 .
SB3 C23 C18 C22 .
SB3 H23 C23 . .
SB3 C22 C23 C21 .
SB3 H22 C22 . .
SB3 C21 C22 C20 .
SB3 H21 C21 . .
SB3 C20 C21 C19 .
SB3 H20 C20 . .
SB3 C19 C20 H19 .
SB3 H19 C19 . END
SB3 C2 C3 . ADD
SB3 C18 C19 . ADD
SB3 C24 C25 . 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
SB3 C1 C2 single 1.500 0.020
SB3 O1 C1 deloc 1.220 0.020
SB3 O2 C1 deloc 1.454 0.020
SB3 C2 C3 single 1.524 0.020
SB3 C2 N7 single 1.455 0.020
SB3 H2 C2 single 1.099 0.020
SB3 C3 C4 single 1.524 0.020
SB3 H31 C3 single 1.092 0.020
SB3 H32 C3 single 1.092 0.020
SB3 C4 C5 single 1.524 0.020
SB3 H41 C4 single 1.092 0.020
SB3 H42 C4 single 1.092 0.020
SB3 C5 C6 single 1.524 0.020
SB3 H51 C5 single 1.092 0.020
SB3 H52 C5 single 1.092 0.020
SB3 C6 N7 single 1.455 0.020
SB3 H61 C6 single 1.092 0.020
SB3 H62 C6 single 1.092 0.020
SB3 N7 C8 single 1.330 0.020
SB3 C15 O2 single 1.426 0.020
SB3 O3 C8 double 1.220 0.020
SB3 C8 C9 single 1.460 0.020
SB3 C9 O4 double 1.220 0.020
SB3 C10 C9 single 1.507 0.020
SB3 C11 C10 single 1.524 0.020
SB3 C13 C10 single 1.524 0.020
SB3 C14 C10 single 1.524 0.020
SB3 C12 C11 single 1.513 0.020
SB3 H111 C11 single 1.092 0.020
SB3 H112 C11 single 1.092 0.020
SB3 H121 C12 single 1.059 0.020
SB3 H122 C12 single 1.059 0.020
SB3 H123 C12 single 1.059 0.020
SB3 H131 C13 single 1.059 0.020
SB3 H132 C13 single 1.059 0.020
SB3 H133 C13 single 1.059 0.020
SB3 H141 C14 single 1.059 0.020
SB3 H142 C14 single 1.059 0.020
SB3 H143 C14 single 1.059 0.020
SB3 C16 C15 single 1.524 0.020
SB3 C24 C15 single 1.480 0.020
SB3 H15 C15 single 1.099 0.020
SB3 C17 C16 single 1.524 0.020
SB3 H161 C16 single 1.092 0.020
SB3 H162 C16 single 1.092 0.020
SB3 C18 C17 single 1.511 0.020
SB3 H171 C17 single 1.092 0.020
SB3 H172 C17 single 1.092 0.020
SB3 C18 C19 double 1.390 0.020
SB3 C23 C18 single 1.390 0.020
SB3 C19 C20 single 1.390 0.020
SB3 H19 C19 single 1.083 0.020
SB3 C20 C21 double 1.390 0.020
SB3 H20 C20 single 1.083 0.020
SB3 C21 C22 single 1.390 0.020
SB3 H21 C21 single 1.083 0.020
SB3 C22 C23 double 1.390 0.020
SB3 H22 C22 single 1.083 0.020
SB3 H23 C23 single 1.083 0.020
SB3 C24 C25 double 1.390 0.020
SB3 C29 C24 single 1.390 0.020
SB3 C25 C26 single 1.390 0.020
SB3 H25 C25 single 1.083 0.020
SB3 C26 C27 double 1.390 0.020
SB3 H26 C26 single 1.083 0.020
SB3 C27 C28 single 1.390 0.020
SB3 H27 C27 single 1.083 0.020
SB3 C28 C29 double 1.390 0.020
SB3 H28 C28 single 1.083 0.020
SB3 H29 C29 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
SB3 O4 C9 C10 120.500 3.000
SB3 O4 C9 C8 120.500 3.000
SB3 C10 C9 C8 120.000 3.000
SB3 C9 C10 C13 109.470 3.000
SB3 C9 C10 C14 109.470 3.000
SB3 C9 C10 C11 109.470 3.000
SB3 C13 C10 C14 111.000 3.000
SB3 C13 C10 C11 111.000 3.000
SB3 C14 C10 C11 111.000 3.000
SB3 C10 C13 H133 109.470 3.000
SB3 C10 C13 H132 109.470 3.000
SB3 C10 C13 H131 109.470 3.000
SB3 H133 C13 H132 109.470 3.000
SB3 H133 C13 H131 109.470 3.000
SB3 H132 C13 H131 109.470 3.000
SB3 C10 C14 H143 109.470 3.000
SB3 C10 C14 H142 109.470 3.000
SB3 C10 C14 H141 109.470 3.000
SB3 H143 C14 H142 109.470 3.000
SB3 H143 C14 H141 109.470 3.000
SB3 H142 C14 H141 109.470 3.000
SB3 C10 C11 H111 109.470 3.000
SB3 C10 C11 H112 109.470 3.000
SB3 C10 C11 C12 111.000 3.000
SB3 H111 C11 H112 107.900 3.000
SB3 H111 C11 C12 109.470 3.000
SB3 H112 C11 C12 109.470 3.000
SB3 C11 C12 H123 109.470 3.000
SB3 C11 C12 H122 109.470 3.000
SB3 C11 C12 H121 109.470 3.000
SB3 H123 C12 H122 109.470 3.000
SB3 H123 C12 H121 109.470 3.000
SB3 H122 C12 H121 109.470 3.000
SB3 C9 C8 O3 120.500 3.000
SB3 C9 C8 N7 116.500 3.000
SB3 O3 C8 N7 123.000 3.000
SB3 C8 N7 C6 127.000 3.000
SB3 C8 N7 C2 121.000 3.000
SB3 C6 N7 C2 112.000 3.000
SB3 N7 C6 H61 109.470 3.000
SB3 N7 C6 H62 109.470 3.000
SB3 N7 C6 C5 105.000 3.000
SB3 H61 C6 H62 107.900 3.000
SB3 H61 C6 C5 109.470 3.000
SB3 H62 C6 C5 109.470 3.000
SB3 C6 C5 H51 109.470 3.000
SB3 C6 C5 H52 109.470 3.000
SB3 C6 C5 C4 111.000 3.000
SB3 H51 C5 H52 107.900 3.000
SB3 H51 C5 C4 109.470 3.000
SB3 H52 C5 C4 109.470 3.000
SB3 C5 C4 H41 109.470 3.000
SB3 C5 C4 H42 109.470 3.000
SB3 C5 C4 C3 111.000 3.000
SB3 H41 C4 H42 107.900 3.000
SB3 H41 C4 C3 109.470 3.000
SB3 H42 C4 C3 109.470 3.000
SB3 C4 C3 H32 109.470 3.000
SB3 C4 C3 H31 109.470 3.000
SB3 C4 C3 C2 111.000 3.000
SB3 H32 C3 H31 107.900 3.000
SB3 H32 C3 C2 109.470 3.000
SB3 H31 C3 C2 109.470 3.000
SB3 N7 C2 H2 109.470 3.000
SB3 N7 C2 C1 111.600 3.000
SB3 N7 C2 C3 105.000 3.000
SB3 H2 C2 C1 108.810 3.000
SB3 H2 C2 C3 108.340 3.000
SB3 C1 C2 C3 109.470 3.000
SB3 C2 C1 O1 120.500 3.000
SB3 C2 C1 O2 120.000 3.000
SB3 O1 C1 O2 119.000 3.000
SB3 C1 O2 C15 111.800 3.000
SB3 O2 C15 H15 109.470 3.000
SB3 O2 C15 C24 109.470 3.000
SB3 O2 C15 C16 109.470 3.000
SB3 H15 C15 C24 109.470 3.000
SB3 H15 C15 C16 108.340 3.000
SB3 C24 C15 C16 109.470 3.000
SB3 C15 C24 C29 120.000 3.000
SB3 C15 C24 C25 120.000 3.000
SB3 C29 C24 C25 120.000 3.000
SB3 C24 C29 H29 120.000 3.000
SB3 C24 C29 C28 120.000 3.000
SB3 H29 C29 C28 120.000 3.000
SB3 C29 C28 H28 120.000 3.000
SB3 C29 C28 C27 120.000 3.000
SB3 H28 C28 C27 120.000 3.000
SB3 C28 C27 H27 120.000 3.000
SB3 C28 C27 C26 120.000 3.000
SB3 H27 C27 C26 120.000 3.000
SB3 C27 C26 H26 120.000 3.000
SB3 C27 C26 C25 120.000 3.000
SB3 H26 C26 C25 120.000 3.000
SB3 C26 C25 H25 120.000 3.000
SB3 C26 C25 C24 120.000 3.000
SB3 H25 C25 C24 120.000 3.000
SB3 C15 C16 H161 109.470 3.000
SB3 C15 C16 H162 109.470 3.000
SB3 C15 C16 C17 111.000 3.000
SB3 H161 C16 H162 107.900 3.000
SB3 H161 C16 C17 109.470 3.000
SB3 H162 C16 C17 109.470 3.000
SB3 C16 C17 H171 109.470 3.000
SB3 C16 C17 H172 109.470 3.000
SB3 C16 C17 C18 109.470 3.000
SB3 H171 C17 H172 107.900 3.000
SB3 H171 C17 C18 109.470 3.000
SB3 H172 C17 C18 109.470 3.000
SB3 C17 C18 C23 120.000 3.000
SB3 C17 C18 C19 120.000 3.000
SB3 C23 C18 C19 120.000 3.000
SB3 C18 C23 H23 120.000 3.000
SB3 C18 C23 C22 120.000 3.000
SB3 H23 C23 C22 120.000 3.000
SB3 C23 C22 H22 120.000 3.000
SB3 C23 C22 C21 120.000 3.000
SB3 H22 C22 C21 120.000 3.000
SB3 C22 C21 H21 120.000 3.000
SB3 C22 C21 C20 120.000 3.000
SB3 H21 C21 C20 120.000 3.000
SB3 C21 C20 H20 120.000 3.000
SB3 C21 C20 C19 120.000 3.000
SB3 H20 C20 C19 120.000 3.000
SB3 C20 C19 H19 120.000 3.000
SB3 C20 C19 C18 120.000 3.000
SB3 H19 C19 C18 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
SB3 var_1 O4 C9 C10 C11 -0.055 20.000 1
SB3 var_2 C9 C10 C13 H131 59.980 20.000 1
SB3 var_3 C9 C10 C14 H141 -60.103 20.000 1
SB3 var_4 C9 C10 C11 C12 179.983 20.000 1
SB3 var_5 C10 C11 C12 H121 -179.961 20.000 3
SB3 var_6 O4 C9 C8 N7 -6.646 20.000 1
SB3 CONST_1 C9 C8 N7 C2 180.000 0.000 0
SB3 var_7 C8 N7 C6 C5 120.000 20.000 1
SB3 var_8 N7 C6 C5 C4 60.000 20.000 3
SB3 var_9 C6 C5 C4 C3 -60.000 20.000 3
SB3 var_10 C5 C4 C3 C2 60.000 20.000 3
SB3 var_11 C8 N7 C2 C1 0.000 20.000 3
SB3 var_12 N7 C2 C3 C4 -60.000 20.000 3
SB3 var_13 N7 C2 C1 O2 130.066 20.000 3
SB3 var_14 C2 C1 O2 C15 179.966 20.000 1
SB3 var_15 C1 O2 C15 C16 -149.463 20.000 1
SB3 var_16 O2 C15 C24 C29 -147.076 20.000 1
SB3 CONST_2 C15 C24 C25 C26 180.000 0.000 0
SB3 CONST_3 C15 C24 C29 C28 180.000 0.000 0
SB3 CONST_4 C24 C29 C28 C27 0.000 0.000 0
SB3 CONST_5 C29 C28 C27 C26 0.000 0.000 0
SB3 CONST_6 C28 C27 C26 C25 0.000 0.000 0
SB3 CONST_7 C27 C26 C25 C24 0.000 0.000 0
SB3 var_17 O2 C15 C16 C17 58.440 20.000 3
SB3 var_18 C15 C16 C17 C18 179.961 20.000 3
SB3 var_19 C16 C17 C18 C23 -90.340 20.000 2
SB3 CONST_8 C17 C18 C19 C20 180.000 0.000 0
SB3 CONST_9 C17 C18 C23 C22 180.000 0.000 0
SB3 CONST_10 C18 C23 C22 C21 0.000 0.000 0
SB3 CONST_11 C23 C22 C21 C20 0.000 0.000 0
SB3 CONST_12 C22 C21 C20 C19 0.000 0.000 0
SB3 CONST_13 C21 C20 C19 C18 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
SB3 chir_01 C2 C1 C3 N7 positiv
SB3 chir_02 C10 C9 C11 C13 positiv
SB3 chir_03 C15 O2 C16 C24 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
SB3 plan-1 C1 0.020
SB3 plan-1 C2 0.020
SB3 plan-1 O1 0.020
SB3 plan-1 O2 0.020
SB3 plan-2 N7 0.020
SB3 plan-2 C2 0.020
SB3 plan-2 C6 0.020
SB3 plan-2 C8 0.020
SB3 plan-3 C8 0.020
SB3 plan-3 N7 0.020
SB3 plan-3 O3 0.020
SB3 plan-3 C9 0.020
SB3 plan-4 C9 0.020
SB3 plan-4 C8 0.020
SB3 plan-4 O4 0.020
SB3 plan-4 C10 0.020
SB3 plan-5 C18 0.020
SB3 plan-5 C17 0.020
SB3 plan-5 C19 0.020
SB3 plan-5 C23 0.020
SB3 plan-5 C20 0.020
SB3 plan-5 C21 0.020
SB3 plan-5 C22 0.020
SB3 plan-5 H19 0.020
SB3 plan-5 H20 0.020
SB3 plan-5 H21 0.020
SB3 plan-5 H22 0.020
SB3 plan-5 H23 0.020
SB3 plan-6 C24 0.020
SB3 plan-6 C15 0.020
SB3 plan-6 C25 0.020
SB3 plan-6 C29 0.020
SB3 plan-6 C26 0.020
SB3 plan-6 C27 0.020
SB3 plan-6 C28 0.020
SB3 plan-6 H25 0.020
SB3 plan-6 H26 0.020
SB3 plan-6 H27 0.020
SB3 plan-6 H28 0.020
SB3 plan-6 H29 0.020
# ------------------------------------------------------
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