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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
SD1 SD1 '2-[(3,4,5-trimethoxyphenyl)amino]-4-' non-polymer 66 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SD1
#
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
SD1 O21 O O 0.000 0.000 0.000 0.000
SD1 C20 C C 0.000 -0.393 0.445 1.061
SD1 N22 N NH2 0.000 0.409 0.411 2.144
SD1 HN2A H H 0.000 1.339 0.017 2.079
SD1 HN22 H H 0.000 0.086 0.780 3.030
SD1 C17 C CR6 0.000 -1.745 1.020 1.164
SD1 C16 C CR16 0.000 -2.171 1.604 2.360
SD1 H16 H H 0.000 -1.506 1.634 3.215
SD1 C15 C CR16 0.000 -3.434 2.142 2.453
SD1 H15 H H 0.000 -3.761 2.594 3.381
SD1 C18 C CR6 0.000 -2.613 0.984 0.059
SD1 N23 N NH1 0.000 -2.199 0.404 -1.134
SD1 HN23 H H 0.000 -1.901 0.989 -1.902
SD1 C24 C CR6 0.000 -2.195 -0.987 -1.273
SD1 C29 C CR16 0.000 -2.711 -1.787 -0.261
SD1 H29 H H 0.000 -3.112 -1.333 0.637
SD1 C28 C CR6 0.000 -2.713 -3.166 -0.400
SD1 O30 O O2 0.000 -3.223 -3.948 0.589
SD1 C31 C CH3 0.000 -3.839 -3.280 1.692
SD1 H31B H H 0.000 -3.149 -2.604 2.125
SD1 H31A H H 0.000 -4.689 -2.748 1.353
SD1 H31 H H 0.000 -4.135 -3.994 2.416
SD1 C27 C CR6 0.000 -2.190 -3.750 -1.547
SD1 O32 O O2 0.000 -2.187 -5.104 -1.683
SD1 C33 C CH3 0.000 -1.039 -5.802 -1.197
SD1 H33B H H 0.000 -0.927 -5.619 -0.160
SD1 H33A H H 0.000 -1.162 -6.841 -1.361
SD1 H33 H H 0.000 -0.177 -5.464 -1.711
SD1 C26 C CR6 0.000 -1.669 -2.949 -2.558
SD1 O34 O O2 0.000 -1.157 -3.518 -3.681
SD1 C35 C CH3 0.000 -0.640 -2.636 -4.678
SD1 H35B H H 0.000 -1.410 -1.990 -5.012
SD1 H35A H H 0.000 0.149 -2.061 -4.266
SD1 H35 H H 0.000 -0.274 -3.201 -5.496
SD1 C25 C CR16 0.000 -1.672 -1.570 -2.420
SD1 H25 H H 0.000 -1.267 -0.946 -3.207
SD1 C19 C CR16 0.000 -3.885 1.524 0.167
SD1 H19 H H 0.000 -4.561 1.493 -0.679
SD1 C14 C CR6 0.000 -4.293 2.106 1.358
SD1 N12 N NR5 0.000 -5.576 2.654 1.462
SD1 C2 C CR5 0.000 -5.840 3.958 1.617
SD1 C11 C CR5 0.000 -6.742 1.933 1.419
SD1 C13 C CH3 0.000 -6.838 0.438 1.253
SD1 H13B H H 0.000 -5.945 -0.014 1.600
SD1 H13A H H 0.000 -7.659 0.073 1.813
SD1 H13 H H 0.000 -6.977 0.204 0.230
SD1 C10 C CR15 0.000 -7.788 2.772 1.550
SD1 H10 H H 0.000 -8.838 2.508 1.556
SD1 C3 C CR5 0.000 -7.221 4.103 1.682
SD1 C4 C C 0.000 -7.856 5.413 1.855
SD1 O9 O O 0.000 -9.049 5.582 1.712
SD1 C5 C CH2 0.000 -6.909 6.546 2.225
SD1 H5 H H 0.000 -6.645 6.481 3.283
SD1 H5A H H 0.000 -7.384 7.509 2.028
SD1 C6 C CT 0.000 -5.643 6.415 1.372
SD1 C8 C CH3 0.000 -6.032 6.398 -0.108
SD1 H8B H H 0.000 -6.553 7.289 -0.348
SD1 H8A H H 0.000 -5.158 6.330 -0.703
SD1 H8 H H 0.000 -6.655 5.563 -0.301
SD1 C7 C CH3 0.000 -4.730 7.615 1.638
SD1 H7B H H 0.000 -5.245 8.511 1.406
SD1 H7A H H 0.000 -4.448 7.626 2.660
SD1 H7 H H 0.000 -3.862 7.541 1.035
SD1 C1 C CH2 0.000 -4.891 5.125 1.712
SD1 H1A H H 0.000 -4.494 5.190 2.727
SD1 H1 H H 0.000 -4.069 4.985 1.008
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
SD1 O21 n/a C20 START
SD1 C20 O21 C17 .
SD1 N22 C20 HN22 .
SD1 HN2A N22 . .
SD1 HN22 N22 . .
SD1 C17 C20 C18 .
SD1 C16 C17 C15 .
SD1 H16 C16 . .
SD1 C15 C16 H15 .
SD1 H15 C15 . .
SD1 C18 C17 C19 .
SD1 N23 C18 C24 .
SD1 HN23 N23 . .
SD1 C24 N23 C29 .
SD1 C29 C24 C28 .
SD1 H29 C29 . .
SD1 C28 C29 C27 .
SD1 O30 C28 C31 .
SD1 C31 O30 H31 .
SD1 H31B C31 . .
SD1 H31A C31 . .
SD1 H31 C31 . .
SD1 C27 C28 C26 .
SD1 O32 C27 C33 .
SD1 C33 O32 H33 .
SD1 H33B C33 . .
SD1 H33A C33 . .
SD1 H33 C33 . .
SD1 C26 C27 C25 .
SD1 O34 C26 C35 .
SD1 C35 O34 H35 .
SD1 H35B C35 . .
SD1 H35A C35 . .
SD1 H35 C35 . .
SD1 C25 C26 H25 .
SD1 H25 C25 . .
SD1 C19 C18 C14 .
SD1 H19 C19 . .
SD1 C14 C19 N12 .
SD1 N12 C14 C11 .
SD1 C2 N12 . .
SD1 C11 N12 C10 .
SD1 C13 C11 H13 .
SD1 H13B C13 . .
SD1 H13A C13 . .
SD1 H13 C13 . .
SD1 C10 C11 C3 .
SD1 H10 C10 . .
SD1 C3 C10 C4 .
SD1 C4 C3 C5 .
SD1 O9 C4 . .
SD1 C5 C4 C6 .
SD1 H5 C5 . .
SD1 H5A C5 . .
SD1 C6 C5 C1 .
SD1 C8 C6 H8 .
SD1 H8B C8 . .
SD1 H8A C8 . .
SD1 H8 C8 . .
SD1 C7 C6 H7 .
SD1 H7B C7 . .
SD1 H7A C7 . .
SD1 H7 C7 . .
SD1 C1 C6 H1 .
SD1 H1A C1 . .
SD1 H1 C1 . END
SD1 C1 C2 . ADD
SD1 C2 C3 . ADD
SD1 C14 C15 . ADD
SD1 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
SD1 C1 C2 single 1.510 0.020
SD1 C1 C6 single 1.524 0.020
SD1 C2 C3 double 1.490 0.020
SD1 C2 N12 single 1.337 0.020
SD1 C4 C3 single 1.490 0.020
SD1 C3 C10 single 1.387 0.020
SD1 C5 C4 single 1.510 0.020
SD1 O9 C4 double 1.220 0.020
SD1 C6 C5 single 1.524 0.020
SD1 C7 C6 single 1.524 0.020
SD1 C8 C6 single 1.524 0.020
SD1 C10 C11 double 1.387 0.020
SD1 C11 N12 single 1.337 0.020
SD1 C13 C11 single 1.506 0.020
SD1 N12 C14 single 1.337 0.020
SD1 C14 C15 double 1.390 0.020
SD1 C14 C19 single 1.390 0.020
SD1 C15 C16 single 1.390 0.020
SD1 C16 C17 double 1.390 0.020
SD1 C18 C17 single 1.487 0.020
SD1 C17 C20 single 1.500 0.020
SD1 C19 C18 double 1.390 0.020
SD1 N23 C18 single 1.350 0.020
SD1 C20 O21 double 1.220 0.020
SD1 N22 C20 single 1.332 0.020
SD1 C24 N23 single 1.350 0.020
SD1 C24 C25 double 1.390 0.020
SD1 C29 C24 single 1.390 0.020
SD1 C25 C26 single 1.390 0.020
SD1 C26 C27 double 1.487 0.020
SD1 O34 C26 single 1.370 0.020
SD1 C27 C28 single 1.487 0.020
SD1 O32 C27 single 1.370 0.020
SD1 C28 C29 double 1.390 0.020
SD1 O30 C28 single 1.370 0.020
SD1 C31 O30 single 1.426 0.020
SD1 C33 O32 single 1.426 0.020
SD1 C35 O34 single 1.426 0.020
SD1 H1 C1 single 1.092 0.020
SD1 H1A C1 single 1.092 0.020
SD1 H5 C5 single 1.092 0.020
SD1 H5A C5 single 1.092 0.020
SD1 H7 C7 single 1.059 0.020
SD1 H7A C7 single 1.059 0.020
SD1 H7B C7 single 1.059 0.020
SD1 H8 C8 single 1.059 0.020
SD1 H8A C8 single 1.059 0.020
SD1 H8B C8 single 1.059 0.020
SD1 H10 C10 single 1.083 0.020
SD1 H13 C13 single 1.059 0.020
SD1 H13A C13 single 1.059 0.020
SD1 H13B C13 single 1.059 0.020
SD1 H15 C15 single 1.083 0.020
SD1 H16 C16 single 1.083 0.020
SD1 H19 C19 single 1.083 0.020
SD1 HN22 N22 single 1.010 0.020
SD1 HN2A N22 single 1.010 0.020
SD1 HN23 N23 single 1.010 0.020
SD1 H25 C25 single 1.083 0.020
SD1 H29 C29 single 1.083 0.020
SD1 H31 C31 single 1.059 0.020
SD1 H31A C31 single 1.059 0.020
SD1 H31B C31 single 1.059 0.020
SD1 H33 C33 single 1.059 0.020
SD1 H33A C33 single 1.059 0.020
SD1 H33B C33 single 1.059 0.020
SD1 H35 C35 single 1.059 0.020
SD1 H35A C35 single 1.059 0.020
SD1 H35B C35 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
SD1 O21 C20 N22 123.000 3.000
SD1 O21 C20 C17 120.500 3.000
SD1 N22 C20 C17 120.000 3.000
SD1 C20 N22 HN2A 120.000 3.000
SD1 C20 N22 HN22 120.000 3.000
SD1 HN2A N22 HN22 120.000 3.000
SD1 C20 C17 C16 120.000 3.000
SD1 C20 C17 C18 120.000 3.000
SD1 C16 C17 C18 120.000 3.000
SD1 C17 C16 H16 120.000 3.000
SD1 C17 C16 C15 120.000 3.000
SD1 H16 C16 C15 120.000 3.000
SD1 C16 C15 H15 120.000 3.000
SD1 C16 C15 C14 120.000 3.000
SD1 H15 C15 C14 120.000 3.000
SD1 C17 C18 N23 120.000 3.000
SD1 C17 C18 C19 120.000 3.000
SD1 N23 C18 C19 120.000 3.000
SD1 C18 N23 HN23 120.000 3.000
SD1 C18 N23 C24 120.000 3.000
SD1 HN23 N23 C24 120.000 3.000
SD1 N23 C24 C29 120.000 3.000
SD1 N23 C24 C25 120.000 3.000
SD1 C29 C24 C25 120.000 3.000
SD1 C24 C29 H29 120.000 3.000
SD1 C24 C29 C28 120.000 3.000
SD1 H29 C29 C28 120.000 3.000
SD1 C29 C28 O30 120.000 3.000
SD1 C29 C28 C27 120.000 3.000
SD1 O30 C28 C27 120.000 3.000
SD1 C28 O30 C31 120.000 3.000
SD1 O30 C31 H31B 109.470 3.000
SD1 O30 C31 H31A 109.470 3.000
SD1 O30 C31 H31 109.470 3.000
SD1 H31B C31 H31A 109.470 3.000
SD1 H31B C31 H31 109.470 3.000
SD1 H31A C31 H31 109.470 3.000
SD1 C28 C27 O32 120.000 3.000
SD1 C28 C27 C26 120.000 3.000
SD1 O32 C27 C26 120.000 3.000
SD1 C27 O32 C33 120.000 3.000
SD1 O32 C33 H33B 109.470 3.000
SD1 O32 C33 H33A 109.470 3.000
SD1 O32 C33 H33 109.470 3.000
SD1 H33B C33 H33A 109.470 3.000
SD1 H33B C33 H33 109.470 3.000
SD1 H33A C33 H33 109.470 3.000
SD1 C27 C26 O34 120.000 3.000
SD1 C27 C26 C25 120.000 3.000
SD1 O34 C26 C25 120.000 3.000
SD1 C26 O34 C35 120.000 3.000
SD1 O34 C35 H35B 109.470 3.000
SD1 O34 C35 H35A 109.470 3.000
SD1 O34 C35 H35 109.470 3.000
SD1 H35B C35 H35A 109.470 3.000
SD1 H35B C35 H35 109.470 3.000
SD1 H35A C35 H35 109.470 3.000
SD1 C26 C25 H25 120.000 3.000
SD1 C26 C25 C24 120.000 3.000
SD1 H25 C25 C24 120.000 3.000
SD1 C18 C19 H19 120.000 3.000
SD1 C18 C19 C14 120.000 3.000
SD1 H19 C19 C14 120.000 3.000
SD1 C19 C14 N12 132.000 3.000
SD1 C19 C14 C15 120.000 3.000
SD1 N12 C14 C15 132.000 3.000
SD1 C14 N12 C2 108.000 3.000
SD1 C14 N12 C11 108.000 3.000
SD1 C2 N12 C11 108.000 3.000
SD1 N12 C2 C1 126.000 3.000
SD1 N12 C2 C3 108.000 3.000
SD1 C1 C2 C3 126.000 3.000
SD1 N12 C11 C13 126.000 3.000
SD1 N12 C11 C10 108.000 3.000
SD1 C13 C11 C10 108.000 3.000
SD1 C11 C13 H13B 109.470 3.000
SD1 C11 C13 H13A 109.470 3.000
SD1 C11 C13 H13 109.470 3.000
SD1 H13B C13 H13A 109.470 3.000
SD1 H13B C13 H13 109.470 3.000
SD1 H13A C13 H13 109.470 3.000
SD1 C11 C10 H10 126.000 3.000
SD1 C11 C10 C3 108.000 3.000
SD1 H10 C10 C3 126.000 3.000
SD1 C10 C3 C4 126.000 3.000
SD1 C10 C3 C2 108.000 3.000
SD1 C4 C3 C2 117.000 3.000
SD1 C3 C4 O9 120.500 3.000
SD1 C3 C4 C5 116.500 3.000
SD1 O9 C4 C5 120.500 3.000
SD1 C4 C5 H5 109.470 3.000
SD1 C4 C5 H5A 109.470 3.000
SD1 C4 C5 C6 109.470 3.000
SD1 H5 C5 H5A 107.900 3.000
SD1 H5 C5 C6 109.470 3.000
SD1 H5A C5 C6 109.470 3.000
SD1 C5 C6 C8 111.000 3.000
SD1 C5 C6 C7 111.000 3.000
SD1 C5 C6 C1 111.000 3.000
SD1 C8 C6 C7 111.000 3.000
SD1 C8 C6 C1 111.000 3.000
SD1 C7 C6 C1 111.000 3.000
SD1 C6 C8 H8B 109.470 3.000
SD1 C6 C8 H8A 109.470 3.000
SD1 C6 C8 H8 109.470 3.000
SD1 H8B C8 H8A 109.470 3.000
SD1 H8B C8 H8 109.470 3.000
SD1 H8A C8 H8 109.470 3.000
SD1 C6 C7 H7B 109.470 3.000
SD1 C6 C7 H7A 109.470 3.000
SD1 C6 C7 H7 109.470 3.000
SD1 H7B C7 H7A 109.470 3.000
SD1 H7B C7 H7 109.470 3.000
SD1 H7A C7 H7 109.470 3.000
SD1 C6 C1 H1A 109.470 3.000
SD1 C6 C1 H1 109.470 3.000
SD1 C6 C1 C2 109.470 3.000
SD1 H1A C1 H1 107.900 3.000
SD1 H1A C1 C2 109.470 3.000
SD1 H1 C1 C2 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
SD1 CONST_1 O21 C20 N22 HN22 180.000 0.000 0
SD1 var_1 O21 C20 C17 C18 3.804 20.000 1
SD1 CONST_2 C20 C17 C16 C15 180.000 0.000 0
SD1 CONST_3 C17 C16 C15 C14 0.000 0.000 0
SD1 CONST_4 C20 C17 C18 C19 180.000 0.000 0
SD1 var_2 C17 C18 N23 C24 78.452 20.000 1
SD1 var_3 C18 N23 C24 C29 5.469 20.000 1
SD1 CONST_5 N23 C24 C25 C26 180.000 0.000 0
SD1 CONST_6 N23 C24 C29 C28 180.000 0.000 0
SD1 CONST_7 C24 C29 C28 C27 0.000 0.000 0
SD1 var_4 C29 C28 O30 C31 4.928 20.000 1
SD1 var_5 C28 O30 C31 H31 -176.273 20.000 1
SD1 CONST_8 C29 C28 C27 C26 0.000 0.000 0
SD1 var_6 C28 C27 O32 C33 -89.969 20.000 1
SD1 var_7 C27 O32 C33 H33 -60.046 20.000 1
SD1 CONST_9 C28 C27 C26 C25 0.000 0.000 0
SD1 var_8 C27 C26 O34 C35 179.967 20.000 1
SD1 var_9 C26 O34 C35 H35 -179.998 20.000 1
SD1 CONST_10 C27 C26 C25 C24 0.000 0.000 0
SD1 CONST_11 C17 C18 C19 C14 0.000 0.000 0
SD1 CONST_12 C18 C19 C14 N12 180.000 0.000 0
SD1 CONST_13 C19 C14 C15 C16 0.000 0.000 0
SD1 var_10 C19 C14 N12 C11 66.695 20.000 1
SD1 CONST_14 C14 N12 C2 C1 0.000 0.000 0
SD1 CONST_15 N12 C2 C3 C10 0.000 0.000 0
SD1 CONST_16 C14 N12 C11 C10 180.000 0.000 0
SD1 var_11 N12 C11 C13 H13 -94.848 20.000 1
SD1 CONST_17 N12 C11 C10 C3 0.000 0.000 0
SD1 CONST_18 C11 C10 C3 C4 180.000 0.000 0
SD1 var_12 C10 C3 C4 C5 180.000 20.000 1
SD1 var_13 C3 C4 C5 C6 30.000 20.000 3
SD1 var_14 C4 C5 C6 C1 -60.000 20.000 1
SD1 var_15 C5 C6 C8 H8 -61.267 20.000 1
SD1 var_16 C5 C6 C7 H7 -178.737 20.000 1
SD1 var_17 C5 C6 C1 C2 60.000 20.000 1
SD1 var_18 C6 C1 C2 N12 150.000 20.000 2
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
SD1 chir_01 C6 C1 C5 C7 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
SD1 plan-1 C2 0.020
SD1 plan-1 C1 0.020
SD1 plan-1 C3 0.020
SD1 plan-1 N12 0.020
SD1 plan-1 C10 0.020
SD1 plan-1 C11 0.020
SD1 plan-1 C4 0.020
SD1 plan-1 H10 0.020
SD1 plan-1 C13 0.020
SD1 plan-1 C14 0.020
SD1 plan-2 C4 0.020
SD1 plan-2 C3 0.020
SD1 plan-2 C5 0.020
SD1 plan-2 O9 0.020
SD1 plan-3 C14 0.020
SD1 plan-3 N12 0.020
SD1 plan-3 C15 0.020
SD1 plan-3 C19 0.020
SD1 plan-3 C16 0.020
SD1 plan-3 C17 0.020
SD1 plan-3 C18 0.020
SD1 plan-3 H15 0.020
SD1 plan-3 H16 0.020
SD1 plan-3 C20 0.020
SD1 plan-3 N23 0.020
SD1 plan-3 H19 0.020
SD1 plan-3 HN23 0.020
SD1 plan-4 C20 0.020
SD1 plan-4 C17 0.020
SD1 plan-4 O21 0.020
SD1 plan-4 N22 0.020
SD1 plan-4 HN2A 0.020
SD1 plan-4 HN22 0.020
SD1 plan-5 N22 0.020
SD1 plan-5 C20 0.020
SD1 plan-5 HN22 0.020
SD1 plan-5 HN2A 0.020
SD1 plan-6 N23 0.020
SD1 plan-6 C18 0.020
SD1 plan-6 C24 0.020
SD1 plan-6 HN23 0.020
SD1 plan-7 C24 0.020
SD1 plan-7 N23 0.020
SD1 plan-7 C25 0.020
SD1 plan-7 C29 0.020
SD1 plan-7 C26 0.020
SD1 plan-7 C27 0.020
SD1 plan-7 C28 0.020
SD1 plan-7 H25 0.020
SD1 plan-7 O34 0.020
SD1 plan-7 O32 0.020
SD1 plan-7 O30 0.020
SD1 plan-7 H29 0.020
SD1 plan-7 HN23 0.020
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