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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
P48 P48 'N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLP' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P48
#
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
P48 O1 O O 0.000 0.000 0.000 0.000
P48 C2 C C 0.000 -0.527 0.533 0.958
P48 N3 N NH1 0.000 0.157 0.674 2.110
P48 H3 H H 0.000 -0.280 1.117 2.906
P48 C4 C CH3 0.000 1.534 0.187 2.210
P48 H43C H H 0.000 2.140 0.681 1.493
P48 H42C H H 0.000 1.912 0.381 3.181
P48 H41C H H 0.000 1.557 -0.857 2.027
P48 C5 C CR5 0.000 -1.914 1.030 0.856
P48 C10 C CR5 0.000 -3.076 0.256 0.876
P48 C14 C CT 0.000 -3.289 -1.226 0.970
P48 C15 C CH3 0.000 -2.138 -1.856 1.758
P48 H153 H H 0.000 -2.310 -2.896 1.864
P48 H152 H H 0.000 -1.227 -1.701 1.239
P48 H151 H H 0.000 -2.078 -1.409 2.716
P48 C16 C CH3 0.000 -3.330 -1.825 -0.437
P48 H163 H H 0.000 -3.480 -2.872 -0.372
P48 H162 H H 0.000 -4.124 -1.388 -0.985
P48 H161 H H 0.000 -2.413 -1.631 -0.931
P48 C13 C CH2 0.000 -4.609 -1.508 1.702
P48 H131 H H 0.000 -4.454 -1.317 2.766
P48 H132 H H 0.000 -4.859 -2.561 1.556
P48 C12 C CR6 0.000 -5.734 -0.651 1.196
P48 C20 C CR16 0.000 -7.028 -1.133 1.159
P48 H20 H H 0.000 -7.245 -2.148 1.470
P48 N19 N NRD6 0.000 -8.000 -0.337 0.739
P48 C18 C CR6 0.000 -7.758 0.908 0.357
P48 N17 N NRD6 0.000 -6.529 1.410 0.364
P48 C11 C CR6 0.000 -5.510 0.664 0.763
P48 C9 C CR5 0.000 -4.120 1.151 0.771
P48 N7 N NR5 0.000 -3.577 2.380 0.666
P48 C8 C CH3 0.000 -4.333 3.625 0.510
P48 H83C H H 0.000 -5.271 3.525 0.987
P48 H82C H H 0.000 -3.791 4.419 0.951
P48 H81C H H 0.000 -4.475 3.819 -0.520
P48 N6 N NRD5 0.000 -2.290 2.293 0.722
P48 N21 N NH1 0.000 -8.811 1.704 -0.061
P48 H21 H H 0.000 -8.654 2.680 -0.270
P48 C22 C CR6 0.000 -10.093 1.157 -0.194
P48 C27 C CR16 0.000 -10.248 -0.140 -0.662
P48 H27 H H 0.000 -9.378 -0.728 -0.928
P48 C26 C CR16 0.000 -11.513 -0.682 -0.789
P48 H26 H H 0.000 -11.634 -1.697 -1.147
P48 C25 C CR6 0.000 -12.629 0.075 -0.458
P48 C24 C CR16 0.000 -12.474 1.375 0.006
P48 H24 H H 0.000 -13.344 1.965 0.266
P48 C23 C CR16 0.000 -11.209 1.915 0.137
P48 H23 H H 0.000 -11.088 2.929 0.498
P48 N28 N NT 0.000 -13.910 -0.472 -0.590
P48 C34 C CH2 0.000 -14.752 0.363 -1.459
P48 H341 H H 0.000 -14.327 0.387 -2.464
P48 H342 H H 0.000 -14.795 1.378 -1.058
P48 C33 C CH2 0.000 -16.164 -0.224 -1.514
P48 H331 H H 0.000 -16.784 0.379 -2.181
P48 H332 H H 0.000 -16.599 -0.221 -0.512
P48 N31 N NT 0.000 -16.098 -1.604 -2.017
P48 C32 C CH3 0.000 -17.443 -2.177 -2.156
P48 H323 H H 0.000 -18.028 -1.557 -2.784
P48 H322 H H 0.000 -17.372 -3.145 -2.581
P48 H321 H H 0.000 -17.898 -2.243 -1.202
P48 C30 C CH2 0.000 -15.257 -2.439 -1.149
P48 H301 H H 0.000 -15.214 -3.454 -1.549
P48 H302 H H 0.000 -15.681 -2.463 -0.143
P48 C29 C CH2 0.000 -13.844 -1.850 -1.095
P48 H292 H H 0.000 -13.409 -1.852 -2.096
P48 H291 H H 0.000 -13.223 -2.454 -0.429
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
P48 O1 n/a C2 START
P48 C2 O1 C5 .
P48 N3 C2 C4 .
P48 H3 N3 . .
P48 C4 N3 H41C .
P48 H43C C4 . .
P48 H42C C4 . .
P48 H41C C4 . .
P48 C5 C2 C10 .
P48 C10 C5 C14 .
P48 C14 C10 C13 .
P48 C15 C14 H151 .
P48 H153 C15 . .
P48 H152 C15 . .
P48 H151 C15 . .
P48 C16 C14 H161 .
P48 H163 C16 . .
P48 H162 C16 . .
P48 H161 C16 . .
P48 C13 C14 C12 .
P48 H131 C13 . .
P48 H132 C13 . .
P48 C12 C13 C20 .
P48 C20 C12 N19 .
P48 H20 C20 . .
P48 N19 C20 C18 .
P48 C18 N19 N21 .
P48 N17 C18 C11 .
P48 C11 N17 C9 .
P48 C9 C11 N7 .
P48 N7 C9 N6 .
P48 C8 N7 H81C .
P48 H83C C8 . .
P48 H82C C8 . .
P48 H81C C8 . .
P48 N6 N7 . .
P48 N21 C18 C22 .
P48 H21 N21 . .
P48 C22 N21 C27 .
P48 C27 C22 C26 .
P48 H27 C27 . .
P48 C26 C27 C25 .
P48 H26 C26 . .
P48 C25 C26 N28 .
P48 C24 C25 C23 .
P48 H24 C24 . .
P48 C23 C24 H23 .
P48 H23 C23 . .
P48 N28 C25 C34 .
P48 C34 N28 C33 .
P48 H341 C34 . .
P48 H342 C34 . .
P48 C33 C34 N31 .
P48 H331 C33 . .
P48 H332 C33 . .
P48 N31 C33 C30 .
P48 C32 N31 H321 .
P48 H323 C32 . .
P48 H322 C32 . .
P48 H321 C32 . .
P48 C30 N31 C29 .
P48 H301 C30 . .
P48 H302 C30 . .
P48 C29 C30 H291 .
P48 H292 C29 . .
P48 H291 C29 . END
P48 C5 N6 . ADD
P48 C9 C10 . ADD
P48 C11 C12 . ADD
P48 C22 C23 . ADD
P48 N28 C29 . 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
P48 C2 O1 double 1.220 0.020
P48 N3 C2 single 1.330 0.020
P48 C5 C2 single 1.490 0.020
P48 C4 N3 single 1.450 0.020
P48 C5 N6 double 1.350 0.020
P48 C10 C5 single 1.490 0.020
P48 N6 N7 single 1.402 0.020
P48 C8 N7 single 1.485 0.020
P48 N7 C9 single 1.337 0.020
P48 C9 C10 double 1.490 0.020
P48 C9 C11 single 1.490 0.020
P48 C14 C10 single 1.500 0.020
P48 C11 C12 single 1.487 0.020
P48 C11 N17 double 1.350 0.020
P48 C12 C13 single 1.511 0.020
P48 C20 C12 double 1.390 0.020
P48 C13 C14 single 1.524 0.020
P48 C15 C14 single 1.524 0.020
P48 C16 C14 single 1.524 0.020
P48 N17 C18 single 1.350 0.020
P48 C18 N19 double 1.350 0.020
P48 N21 C18 single 1.350 0.020
P48 N19 C20 single 1.337 0.020
P48 C22 N21 single 1.350 0.020
P48 C22 C23 single 1.390 0.020
P48 C27 C22 double 1.390 0.020
P48 C23 C24 double 1.390 0.020
P48 C24 C25 single 1.390 0.020
P48 C25 C26 double 1.390 0.020
P48 N28 C25 single 1.405 0.020
P48 C26 C27 single 1.390 0.020
P48 N28 C29 single 1.469 0.020
P48 C34 N28 single 1.469 0.020
P48 C29 C30 single 1.524 0.020
P48 C30 N31 single 1.469 0.020
P48 C32 N31 single 1.469 0.020
P48 N31 C33 single 1.469 0.020
P48 C33 C34 single 1.524 0.020
P48 H3 N3 single 1.010 0.020
P48 H41C C4 single 1.059 0.020
P48 H42C C4 single 1.059 0.020
P48 H43C C4 single 1.059 0.020
P48 H81C C8 single 1.059 0.020
P48 H82C C8 single 1.059 0.020
P48 H83C C8 single 1.059 0.020
P48 H131 C13 single 1.092 0.020
P48 H132 C13 single 1.092 0.020
P48 H20 C20 single 1.083 0.020
P48 H151 C15 single 1.059 0.020
P48 H152 C15 single 1.059 0.020
P48 H153 C15 single 1.059 0.020
P48 H161 C16 single 1.059 0.020
P48 H162 C16 single 1.059 0.020
P48 H163 C16 single 1.059 0.020
P48 H21 N21 single 1.010 0.020
P48 H23 C23 single 1.083 0.020
P48 H27 C27 single 1.083 0.020
P48 H24 C24 single 1.083 0.020
P48 H26 C26 single 1.083 0.020
P48 H291 C29 single 1.092 0.020
P48 H292 C29 single 1.092 0.020
P48 H341 C34 single 1.092 0.020
P48 H342 C34 single 1.092 0.020
P48 H301 C30 single 1.092 0.020
P48 H302 C30 single 1.092 0.020
P48 H321 C32 single 1.059 0.020
P48 H322 C32 single 1.059 0.020
P48 H323 C32 single 1.059 0.020
P48 H331 C33 single 1.092 0.020
P48 H332 C33 single 1.092 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
P48 O1 C2 N3 123.000 3.000
P48 O1 C2 C5 120.500 3.000
P48 N3 C2 C5 120.000 3.000
P48 C2 N3 H3 120.000 3.000
P48 C2 N3 C4 121.500 3.000
P48 H3 N3 C4 118.500 3.000
P48 N3 C4 H43C 109.470 3.000
P48 N3 C4 H42C 109.470 3.000
P48 N3 C4 H41C 109.470 3.000
P48 H43C C4 H42C 109.470 3.000
P48 H43C C4 H41C 109.470 3.000
P48 H42C C4 H41C 109.470 3.000
P48 C2 C5 C10 117.000 3.000
P48 C2 C5 N6 126.000 3.000
P48 C10 C5 N6 108.000 3.000
P48 C5 C10 C14 126.000 3.000
P48 C5 C10 C9 108.000 3.000
P48 C14 C10 C9 126.000 3.000
P48 C10 C14 C15 109.470 3.000
P48 C10 C14 C16 109.470 3.000
P48 C10 C14 C13 109.470 3.000
P48 C15 C14 C16 111.000 3.000
P48 C15 C14 C13 111.000 3.000
P48 C16 C14 C13 111.000 3.000
P48 C14 C15 H153 109.470 3.000
P48 C14 C15 H152 109.470 3.000
P48 C14 C15 H151 109.470 3.000
P48 H153 C15 H152 109.470 3.000
P48 H153 C15 H151 109.470 3.000
P48 H152 C15 H151 109.470 3.000
P48 C14 C16 H163 109.470 3.000
P48 C14 C16 H162 109.470 3.000
P48 C14 C16 H161 109.470 3.000
P48 H163 C16 H162 109.470 3.000
P48 H163 C16 H161 109.470 3.000
P48 H162 C16 H161 109.470 3.000
P48 C14 C13 H131 109.470 3.000
P48 C14 C13 H132 109.470 3.000
P48 C14 C13 C12 109.470 3.000
P48 H131 C13 H132 107.900 3.000
P48 H131 C13 C12 109.470 3.000
P48 H132 C13 C12 109.470 3.000
P48 C13 C12 C20 120.000 3.000
P48 C13 C12 C11 120.000 3.000
P48 C20 C12 C11 120.000 3.000
P48 C12 C20 H20 120.000 3.000
P48 C12 C20 N19 120.000 3.000
P48 H20 C20 N19 120.000 3.000
P48 C20 N19 C18 120.000 3.000
P48 N19 C18 N17 120.000 3.000
P48 N19 C18 N21 120.000 3.000
P48 N17 C18 N21 120.000 3.000
P48 C18 N17 C11 120.000 3.000
P48 N17 C11 C9 120.000 3.000
P48 N17 C11 C12 120.000 3.000
P48 C9 C11 C12 120.000 3.000
P48 C11 C9 N7 126.000 3.000
P48 C11 C9 C10 126.000 3.000
P48 N7 C9 C10 108.000 3.000
P48 C9 N7 C8 126.000 3.000
P48 C9 N7 N6 108.000 3.000
P48 C8 N7 N6 108.000 3.000
P48 N7 C8 H83C 109.470 3.000
P48 N7 C8 H82C 109.470 3.000
P48 N7 C8 H81C 109.470 3.000
P48 H83C C8 H82C 109.470 3.000
P48 H83C C8 H81C 109.470 3.000
P48 H82C C8 H81C 109.470 3.000
P48 N7 N6 C5 108.000 3.000
P48 C18 N21 H21 120.000 3.000
P48 C18 N21 C22 120.000 3.000
P48 H21 N21 C22 120.000 3.000
P48 N21 C22 C27 120.000 3.000
P48 N21 C22 C23 120.000 3.000
P48 C27 C22 C23 120.000 3.000
P48 C22 C27 H27 120.000 3.000
P48 C22 C27 C26 120.000 3.000
P48 H27 C27 C26 120.000 3.000
P48 C27 C26 H26 120.000 3.000
P48 C27 C26 C25 120.000 3.000
P48 H26 C26 C25 120.000 3.000
P48 C26 C25 C24 120.000 3.000
P48 C26 C25 N28 120.000 3.000
P48 C24 C25 N28 120.000 3.000
P48 C25 C24 H24 120.000 3.000
P48 C25 C24 C23 120.000 3.000
P48 H24 C24 C23 120.000 3.000
P48 C24 C23 H23 120.000 3.000
P48 C24 C23 C22 120.000 3.000
P48 H23 C23 C22 120.000 3.000
P48 C25 N28 C34 109.500 3.000
P48 C25 N28 C29 109.500 3.000
P48 C34 N28 C29 109.470 3.000
P48 N28 C34 H341 109.470 3.000
P48 N28 C34 H342 109.470 3.000
P48 N28 C34 C33 109.470 3.000
P48 H341 C34 H342 107.900 3.000
P48 H341 C34 C33 109.470 3.000
P48 H342 C34 C33 109.470 3.000
P48 C34 C33 H331 109.470 3.000
P48 C34 C33 H332 109.470 3.000
P48 C34 C33 N31 109.470 3.000
P48 H331 C33 H332 107.900 3.000
P48 H331 C33 N31 109.470 3.000
P48 H332 C33 N31 109.470 3.000
P48 C33 N31 C32 109.470 3.000
P48 C33 N31 C30 109.470 3.000
P48 C32 N31 C30 109.470 3.000
P48 N31 C32 H323 109.470 3.000
P48 N31 C32 H322 109.470 3.000
P48 N31 C32 H321 109.470 3.000
P48 H323 C32 H322 109.470 3.000
P48 H323 C32 H321 109.470 3.000
P48 H322 C32 H321 109.470 3.000
P48 N31 C30 H301 109.470 3.000
P48 N31 C30 H302 109.470 3.000
P48 N31 C30 C29 109.470 3.000
P48 H301 C30 H302 107.900 3.000
P48 H301 C30 C29 109.470 3.000
P48 H302 C30 C29 109.470 3.000
P48 C30 C29 H292 109.470 3.000
P48 C30 C29 H291 109.470 3.000
P48 C30 C29 N28 109.470 3.000
P48 H292 C29 H291 107.900 3.000
P48 H292 C29 N28 109.470 3.000
P48 H291 C29 N28 109.470 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
P48 CONST_1 O1 C2 N3 C4 0.000 0.000 0
P48 var_1 C2 N3 C4 H41C -59.967 20.000 1
P48 var_2 O1 C2 C5 C10 76.043 20.000 1
P48 CONST_2 C2 C5 N6 N7 180.000 0.000 0
P48 CONST_3 C2 C5 C10 C14 0.000 0.000 0
P48 var_3 C5 C10 C14 C13 150.000 20.000 1
P48 var_4 C10 C14 C15 H151 57.377 20.000 1
P48 var_5 C10 C14 C16 H161 60.020 20.000 1
P48 var_6 C10 C14 C13 C12 60.000 20.000 1
P48 var_7 C14 C13 C12 C20 150.000 20.000 2
P48 CONST_4 C13 C12 C20 N19 180.000 0.000 0
P48 CONST_5 C12 C20 N19 C18 0.000 0.000 0
P48 CONST_6 C20 N19 C18 N21 180.000 0.000 0
P48 CONST_7 N19 C18 N17 C11 0.000 0.000 0
P48 CONST_8 C18 N17 C11 C9 180.000 0.000 0
P48 CONST_9 N17 C11 C12 C13 180.000 0.000 0
P48 var_8 N17 C11 C9 N7 0.000 20.000 1
P48 CONST_10 C11 C9 C10 C5 180.000 0.000 0
P48 CONST_11 C11 C9 N7 N6 180.000 0.000 0
P48 var_9 C9 N7 C8 H81C -89.967 20.000 1
P48 CONST_12 C9 N7 N6 C5 0.000 0.000 0
P48 var_10 N19 C18 N21 C22 -5.893 20.000 1
P48 var_11 C18 N21 C22 C27 -36.793 20.000 1
P48 CONST_13 N21 C22 C23 C24 180.000 0.000 0
P48 CONST_14 N21 C22 C27 C26 180.000 0.000 0
P48 CONST_15 C22 C27 C26 C25 0.000 0.000 0
P48 CONST_16 C27 C26 C25 N28 180.000 0.000 0
P48 CONST_17 C26 C25 C24 C23 0.000 0.000 0
P48 CONST_18 C25 C24 C23 C22 0.000 0.000 0
P48 var_12 C26 C25 N28 C34 -123.828 20.000 1
P48 var_13 C25 N28 C29 C30 180.000 20.000 1
P48 var_14 C25 N28 C34 C33 180.000 20.000 1
P48 var_15 N28 C34 C33 N31 -60.000 20.000 3
P48 var_16 C34 C33 N31 C30 60.000 20.000 1
P48 var_17 C33 N31 C32 H321 -63.825 20.000 1
P48 var_18 C33 N31 C30 C29 -60.000 20.000 1
P48 var_19 N31 C30 C29 N28 60.000 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
P48 chir_01 C14 C10 C13 C15 positiv
P48 chir_02 N28 C25 C29 C34 positiv
P48 chir_03 N31 C30 C32 C33 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
P48 plan-1 C2 0.020
P48 plan-1 O1 0.020
P48 plan-1 N3 0.020
P48 plan-1 C5 0.020
P48 plan-1 H3 0.020
P48 plan-2 N3 0.020
P48 plan-2 C2 0.020
P48 plan-2 C4 0.020
P48 plan-2 H3 0.020
P48 plan-3 C5 0.020
P48 plan-3 C2 0.020
P48 plan-3 N6 0.020
P48 plan-3 C10 0.020
P48 plan-3 N7 0.020
P48 plan-3 C9 0.020
P48 plan-3 C8 0.020
P48 plan-3 C11 0.020
P48 plan-3 C14 0.020
P48 plan-4 C11 0.020
P48 plan-4 C9 0.020
P48 plan-4 C12 0.020
P48 plan-4 N17 0.020
P48 plan-4 C18 0.020
P48 plan-4 N19 0.020
P48 plan-4 C20 0.020
P48 plan-4 C13 0.020
P48 plan-4 N21 0.020
P48 plan-4 H20 0.020
P48 plan-4 H21 0.020
P48 plan-5 N21 0.020
P48 plan-5 C18 0.020
P48 plan-5 C22 0.020
P48 plan-5 H21 0.020
P48 plan-6 C22 0.020
P48 plan-6 N21 0.020
P48 plan-6 C23 0.020
P48 plan-6 C27 0.020
P48 plan-6 C24 0.020
P48 plan-6 C25 0.020
P48 plan-6 C26 0.020
P48 plan-6 H23 0.020
P48 plan-6 H24 0.020
P48 plan-6 N28 0.020
P48 plan-6 H26 0.020
P48 plan-6 H27 0.020
P48 plan-6 H21 0.020
# ------------------------------------------------------
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