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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
307 307 '6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1' non-polymer 72 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_307
#
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
307 O34 O O 0.000 0.000 0.000 0.000
307 C33 C CR6 0.000 0.265 -1.075 0.510
307 C32 C CR66 0.000 1.526 -1.287 1.247
307 C35 C CR16 0.000 2.467 -0.267 1.388
307 H35 H H 0.000 2.282 0.709 0.957
307 C36 C CR6 0.000 3.633 -0.509 2.079
307 C37 C CH3 0.000 4.654 0.587 2.236
307 H373 H H 0.000 4.165 1.526 2.247
307 H372 H H 0.000 5.181 0.453 3.145
307 H371 H H 0.000 5.335 0.554 1.425
307 C38 C CR6 0.000 3.872 -1.760 2.632
307 C39 C CH3 0.000 5.154 -2.010 3.384
307 H393 H H 0.000 5.480 -1.109 3.834
307 H392 H H 0.000 4.987 -2.739 4.133
307 H391 H H 0.000 5.895 -2.357 2.712
307 C40 C CR16 0.000 2.951 -2.776 2.498
307 H40 H H 0.000 3.150 -3.748 2.933
307 C31 C CR66 0.000 1.767 -2.552 1.804
307 O30 O O2 0.000 0.850 -3.531 1.661
307 C29 C CR16 0.000 -0.296 -3.347 0.999
307 H29 H H 0.000 -0.988 -4.176 0.920
307 C27 C CR6 0.000 -0.629 -2.175 0.426
307 C26 C CH2 0.000 -1.938 -2.034 -0.306
307 H261 H H 0.000 -2.265 -3.014 -0.657
307 H262 H H 0.000 -1.806 -1.368 -1.161
307 N25 N NT 0.000 -2.948 -1.473 0.602
307 C28 C CH3 0.000 -2.659 -0.038 0.722
307 H283 H H 0.000 -2.613 0.395 -0.244
307 H282 H H 0.000 -3.425 0.431 1.283
307 H281 H H 0.000 -1.730 0.095 1.213
307 C24 C CH2 0.000 -4.242 -1.587 -0.085
307 H241 H H 0.000 -4.369 -2.606 -0.455
307 H242 H H 0.000 -4.270 -0.890 -0.925
307 C23 C CH2 0.000 -5.370 -1.254 0.894
307 H231 H H 0.000 -5.242 -0.235 1.264
307 H232 H H 0.000 -5.341 -1.952 1.733
307 N21 N NT 0.000 -6.663 -1.367 0.206
307 C22 C CH3 0.000 -6.953 -2.802 0.087
307 H223 H H 0.000 -6.187 -3.272 -0.472
307 H222 H H 0.000 -7.000 -3.234 1.053
307 H221 H H 0.000 -7.881 -2.936 -0.405
307 C14 C CH2 0.000 -7.674 -0.807 1.114
307 H141 H H 0.000 -7.344 0.173 1.465
307 H142 H H 0.000 -7.804 -1.473 1.969
307 C13 C CR5 0.000 -8.983 -0.666 0.382
307 C12 C CR15 0.000 -9.482 0.460 -0.152
307 H12 H H 0.000 -8.998 1.429 -0.123
307 C15 C CR56 0.000 -9.951 -1.733 0.113
307 C17 C CR16 0.000 -10.002 -3.094 0.416
307 H17 H H 0.000 -9.192 -3.559 0.964
307 C18 C CR16 0.000 -11.078 -3.839 0.019
307 H18 H H 0.000 -11.115 -4.896 0.251
307 C19 C CR16 0.000 -12.122 -3.249 -0.680
307 H19 H H 0.000 -12.967 -3.852 -0.989
307 C20 C CR16 0.000 -12.094 -1.906 -0.985
307 H20 H H 0.000 -12.914 -1.455 -1.530
307 C16 C CR56 0.000 -11.010 -1.130 -0.589
307 N2 N NR5 0.000 -10.693 0.204 -0.737
307 C1 C CR6 0.000 -11.490 1.153 -1.389
307 C11 C CR16 0.000 -11.789 2.357 -0.765
307 H11 H H 0.000 -11.411 2.561 0.229
307 C3 C CR16 0.000 -11.987 0.890 -2.659
307 H3 H H 0.000 -11.759 -0.050 -3.147
307 C4 C CR16 0.000 -12.772 1.829 -3.299
307 H4 H H 0.000 -13.160 1.624 -4.290
307 C5 C CR16 0.000 -13.063 3.029 -2.678
307 H5 H H 0.000 -13.678 3.763 -3.183
307 C6 C CR6 0.000 -12.570 3.295 -1.413
307 C7 C CT 0.000 -12.889 4.604 -0.740
307 F9 F F 0.000 -11.701 5.290 -0.468
307 F10 F F 0.000 -13.692 5.378 -1.583
307 F8 F F 0.000 -13.570 4.358 0.457
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
307 O34 n/a C33 START
307 C33 O34 C27 .
307 C32 C33 C35 .
307 C35 C32 C36 .
307 H35 C35 . .
307 C36 C35 C38 .
307 C37 C36 H371 .
307 H373 C37 . .
307 H372 C37 . .
307 H371 C37 . .
307 C38 C36 C40 .
307 C39 C38 H391 .
307 H393 C39 . .
307 H392 C39 . .
307 H391 C39 . .
307 C40 C38 C31 .
307 H40 C40 . .
307 C31 C40 O30 .
307 O30 C31 C29 .
307 C29 O30 H29 .
307 H29 C29 . .
307 C27 C33 C26 .
307 C26 C27 N25 .
307 H261 C26 . .
307 H262 C26 . .
307 N25 C26 C24 .
307 C28 N25 H281 .
307 H283 C28 . .
307 H282 C28 . .
307 H281 C28 . .
307 C24 N25 C23 .
307 H241 C24 . .
307 H242 C24 . .
307 C23 C24 N21 .
307 H231 C23 . .
307 H232 C23 . .
307 N21 C23 C14 .
307 C22 N21 H221 .
307 H223 C22 . .
307 H222 C22 . .
307 H221 C22 . .
307 C14 N21 C13 .
307 H141 C14 . .
307 H142 C14 . .
307 C13 C14 C15 .
307 C12 C13 H12 .
307 H12 C12 . .
307 C15 C13 C16 .
307 C17 C15 C18 .
307 H17 C17 . .
307 C18 C17 C19 .
307 H18 C18 . .
307 C19 C18 C20 .
307 H19 C19 . .
307 C20 C19 H20 .
307 H20 C20 . .
307 C16 C15 N2 .
307 N2 C16 C1 .
307 C1 N2 C3 .
307 C11 C1 H11 .
307 H11 C11 . .
307 C3 C1 C4 .
307 H3 C3 . .
307 C4 C3 C5 .
307 H4 C4 . .
307 C5 C4 C6 .
307 H5 C5 . .
307 C6 C5 C7 .
307 C7 C6 F8 .
307 F9 C7 . .
307 F10 C7 . .
307 F8 C7 . END
307 C6 C11 . ADD
307 N2 C12 . ADD
307 C16 C20 . ADD
307 C27 C29 . ADD
307 C31 C32 . 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
307 F9 C7 single 1.320 0.020
307 F10 C7 single 1.320 0.020
307 F8 C7 single 1.320 0.020
307 C7 C6 single 1.500 0.020
307 C6 C11 double 1.390 0.020
307 C6 C5 single 1.390 0.020
307 C11 C1 single 1.390 0.020
307 H11 C11 single 1.083 0.020
307 C5 C4 double 1.390 0.020
307 H5 C5 single 1.083 0.020
307 C4 C3 single 1.390 0.020
307 H4 C4 single 1.083 0.020
307 C3 C1 double 1.390 0.020
307 H3 C3 single 1.083 0.020
307 C1 N2 single 1.337 0.020
307 N2 C12 single 1.337 0.020
307 N2 C16 single 1.337 0.020
307 C12 C13 double 1.387 0.020
307 H12 C12 single 1.083 0.020
307 C16 C20 double 1.390 0.020
307 C16 C15 single 1.490 0.020
307 C20 C19 single 1.390 0.020
307 H20 C20 single 1.083 0.020
307 C19 C18 double 1.390 0.020
307 H19 C19 single 1.083 0.020
307 C18 C17 single 1.390 0.020
307 H18 C18 single 1.083 0.020
307 C17 C15 double 1.390 0.020
307 C15 C13 single 1.490 0.020
307 H17 C17 single 1.083 0.020
307 C13 C14 single 1.510 0.020
307 C14 N21 single 1.469 0.020
307 H141 C14 single 1.092 0.020
307 H142 C14 single 1.092 0.020
307 C22 N21 single 1.469 0.020
307 N21 C23 single 1.469 0.020
307 H221 C22 single 1.059 0.020
307 H222 C22 single 1.059 0.020
307 H223 C22 single 1.059 0.020
307 C23 C24 single 1.524 0.020
307 H231 C23 single 1.092 0.020
307 H232 C23 single 1.092 0.020
307 C24 N25 single 1.469 0.020
307 H241 C24 single 1.092 0.020
307 H242 C24 single 1.092 0.020
307 C28 N25 single 1.469 0.020
307 N25 C26 single 1.469 0.020
307 H281 C28 single 1.059 0.020
307 H282 C28 single 1.059 0.020
307 H283 C28 single 1.059 0.020
307 C26 C27 single 1.511 0.020
307 H261 C26 single 1.092 0.020
307 H262 C26 single 1.092 0.020
307 C27 C29 double 1.390 0.020
307 C27 C33 single 1.487 0.020
307 C29 O30 single 1.329 0.020
307 H29 C29 single 1.083 0.020
307 O30 C31 single 1.370 0.020
307 C31 C32 double 1.490 0.020
307 C31 C40 single 1.390 0.020
307 C35 C32 single 1.390 0.020
307 C32 C33 single 1.490 0.020
307 C36 C35 double 1.390 0.020
307 H35 C35 single 1.083 0.020
307 C33 O34 double 1.250 0.020
307 C40 C38 double 1.390 0.020
307 H40 C40 single 1.083 0.020
307 C39 C38 single 1.506 0.020
307 C38 C36 single 1.487 0.020
307 H391 C39 single 1.059 0.020
307 H392 C39 single 1.059 0.020
307 H393 C39 single 1.059 0.020
307 C37 C36 single 1.506 0.020
307 H371 C37 single 1.059 0.020
307 H372 C37 single 1.059 0.020
307 H373 C37 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
307 O34 C33 C32 120.000 3.000
307 O34 C33 C27 120.000 3.000
307 C32 C33 C27 120.000 3.000
307 C33 C32 C35 120.000 3.000
307 C33 C32 C31 120.000 3.000
307 C35 C32 C31 120.000 3.000
307 C32 C35 H35 120.000 3.000
307 C32 C35 C36 120.000 3.000
307 H35 C35 C36 120.000 3.000
307 C35 C36 C37 120.000 3.000
307 C35 C36 C38 120.000 3.000
307 C37 C36 C38 120.000 3.000
307 C36 C37 H373 109.470 3.000
307 C36 C37 H372 109.470 3.000
307 C36 C37 H371 109.470 3.000
307 H373 C37 H372 109.470 3.000
307 H373 C37 H371 109.470 3.000
307 H372 C37 H371 109.470 3.000
307 C36 C38 C39 120.000 3.000
307 C36 C38 C40 120.000 3.000
307 C39 C38 C40 120.000 3.000
307 C38 C39 H393 109.470 3.000
307 C38 C39 H392 109.470 3.000
307 C38 C39 H391 109.470 3.000
307 H393 C39 H392 109.470 3.000
307 H393 C39 H391 109.470 3.000
307 H392 C39 H391 109.470 3.000
307 C38 C40 H40 120.000 3.000
307 C38 C40 C31 120.000 3.000
307 H40 C40 C31 120.000 3.000
307 C40 C31 O30 120.000 3.000
307 C40 C31 C32 120.000 3.000
307 O30 C31 C32 120.000 3.000
307 C31 O30 C29 120.000 3.000
307 O30 C29 H29 120.000 3.000
307 O30 C29 C27 120.000 3.000
307 H29 C29 C27 120.000 3.000
307 C33 C27 C26 120.000 3.000
307 C33 C27 C29 120.000 3.000
307 C26 C27 C29 120.000 3.000
307 C27 C26 H261 109.470 3.000
307 C27 C26 H262 109.470 3.000
307 C27 C26 N25 109.500 3.000
307 H261 C26 H262 107.900 3.000
307 H261 C26 N25 109.470 3.000
307 H262 C26 N25 109.470 3.000
307 C26 N25 C28 109.470 3.000
307 C26 N25 C24 109.470 3.000
307 C28 N25 C24 109.470 3.000
307 N25 C28 H283 109.470 3.000
307 N25 C28 H282 109.470 3.000
307 N25 C28 H281 109.470 3.000
307 H283 C28 H282 109.470 3.000
307 H283 C28 H281 109.470 3.000
307 H282 C28 H281 109.470 3.000
307 N25 C24 H241 109.470 3.000
307 N25 C24 H242 109.470 3.000
307 N25 C24 C23 109.470 3.000
307 H241 C24 H242 107.900 3.000
307 H241 C24 C23 109.470 3.000
307 H242 C24 C23 109.470 3.000
307 C24 C23 H231 109.470 3.000
307 C24 C23 H232 109.470 3.000
307 C24 C23 N21 109.470 3.000
307 H231 C23 H232 107.900 3.000
307 H231 C23 N21 109.470 3.000
307 H232 C23 N21 109.470 3.000
307 C23 N21 C22 109.470 3.000
307 C23 N21 C14 109.470 3.000
307 C22 N21 C14 109.470 3.000
307 N21 C22 H223 109.470 3.000
307 N21 C22 H222 109.470 3.000
307 N21 C22 H221 109.470 3.000
307 H223 C22 H222 109.470 3.000
307 H223 C22 H221 109.470 3.000
307 H222 C22 H221 109.470 3.000
307 N21 C14 H141 109.470 3.000
307 N21 C14 H142 109.470 3.000
307 N21 C14 C13 109.500 3.000
307 H141 C14 H142 107.900 3.000
307 H141 C14 C13 109.470 3.000
307 H142 C14 C13 109.470 3.000
307 C14 C13 C12 126.000 3.000
307 C14 C13 C15 126.000 3.000
307 C12 C13 C15 108.000 3.000
307 C13 C12 H12 126.000 3.000
307 C13 C12 N2 108.000 3.000
307 H12 C12 N2 126.000 3.000
307 C13 C15 C17 126.000 3.000
307 C13 C15 C16 108.000 3.000
307 C17 C15 C16 120.000 3.000
307 C15 C17 H17 120.000 3.000
307 C15 C17 C18 120.000 3.000
307 H17 C17 C18 120.000 3.000
307 C17 C18 H18 120.000 3.000
307 C17 C18 C19 120.000 3.000
307 H18 C18 C19 120.000 3.000
307 C18 C19 H19 120.000 3.000
307 C18 C19 C20 120.000 3.000
307 H19 C19 C20 120.000 3.000
307 C19 C20 H20 120.000 3.000
307 C19 C20 C16 120.000 3.000
307 H20 C20 C16 120.000 3.000
307 C15 C16 N2 108.000 3.000
307 C15 C16 C20 120.000 3.000
307 N2 C16 C20 132.000 3.000
307 C16 N2 C1 108.000 3.000
307 C16 N2 C12 108.000 3.000
307 C1 N2 C12 108.000 3.000
307 N2 C1 C11 132.000 3.000
307 N2 C1 C3 132.000 3.000
307 C11 C1 C3 120.000 3.000
307 C1 C11 H11 120.000 3.000
307 C1 C11 C6 120.000 3.000
307 H11 C11 C6 120.000 3.000
307 C1 C3 H3 120.000 3.000
307 C1 C3 C4 120.000 3.000
307 H3 C3 C4 120.000 3.000
307 C3 C4 H4 120.000 3.000
307 C3 C4 C5 120.000 3.000
307 H4 C4 C5 120.000 3.000
307 C4 C5 H5 120.000 3.000
307 C4 C5 C6 120.000 3.000
307 H5 C5 C6 120.000 3.000
307 C5 C6 C7 120.000 3.000
307 C5 C6 C11 120.000 3.000
307 C7 C6 C11 120.000 3.000
307 C6 C7 F9 109.470 3.000
307 C6 C7 F10 109.470 3.000
307 C6 C7 F8 109.470 3.000
307 F9 C7 F10 109.470 3.000
307 F9 C7 F8 109.470 3.000
307 F10 C7 F8 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
307 CONST_1 O34 C33 C32 C35 0.000 0.000 0
307 CONST_2 C33 C32 C35 C36 180.000 0.000 0
307 CONST_3 C32 C35 C36 C38 0.000 0.000 0
307 var_1 C35 C36 C37 H371 -89.991 20.000 1
307 CONST_4 C35 C36 C38 C40 0.000 0.000 0
307 var_2 C36 C38 C39 H391 -89.939 20.000 1
307 CONST_5 C36 C38 C40 C31 0.000 0.000 0
307 CONST_6 C38 C40 C31 O30 180.000 0.000 0
307 CONST_7 C40 C31 C32 C33 180.000 0.000 0
307 CONST_8 C40 C31 O30 C29 180.000 0.000 0
307 CONST_9 C31 O30 C29 C27 0.000 0.000 0
307 CONST_10 O34 C33 C27 C26 0.000 0.000 0
307 CONST_11 C33 C27 C29 O30 0.000 0.000 0
307 var_3 C33 C27 C26 N25 -85.290 20.000 2
307 var_4 C27 C26 N25 C24 -169.997 20.000 1
307 var_5 C26 N25 C28 H281 -66.176 20.000 1
307 var_6 C26 N25 C24 C23 169.995 20.000 1
307 var_7 N25 C24 C23 N21 179.960 20.000 3
307 var_8 C24 C23 N21 C14 -169.995 20.000 1
307 var_9 C23 N21 C22 H221 179.985 20.000 1
307 var_10 C23 N21 C14 C13 170.044 20.000 1
307 var_11 N21 C14 C13 C15 79.729 20.000 2
307 CONST_12 C14 C13 C12 N2 180.000 0.000 0
307 CONST_13 C14 C13 C15 C16 180.000 0.000 0
307 CONST_14 C13 C15 C17 C18 180.000 0.000 0
307 CONST_15 C15 C17 C18 C19 0.000 0.000 0
307 CONST_16 C17 C18 C19 C20 0.000 0.000 0
307 CONST_17 C18 C19 C20 C16 0.000 0.000 0
307 CONST_18 C13 C15 C16 N2 0.000 0.000 0
307 CONST_19 C15 C16 C20 C19 0.000 0.000 0
307 CONST_20 C15 C16 N2 C1 180.000 0.000 0
307 CONST_21 C16 N2 C12 C13 0.000 0.000 0
307 var_12 C16 N2 C1 C3 -50.014 20.000 1
307 CONST_22 N2 C1 C11 C6 180.000 0.000 0
307 CONST_23 N2 C1 C3 C4 180.000 0.000 0
307 CONST_24 C1 C3 C4 C5 0.000 0.000 0
307 CONST_25 C3 C4 C5 C6 0.000 0.000 0
307 CONST_26 C4 C5 C6 C7 180.000 0.000 0
307 CONST_27 C5 C6 C11 C1 0.000 0.000 0
307 var_13 C5 C6 C7 F8 120.016 20.000 1
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
307 chir_01 C7 F9 F10 F8 positiv
307 chir_02 N21 C14 C22 C23 positiv
307 chir_03 N25 C24 C28 C26 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
307 plan-1 C6 0.020
307 plan-1 C7 0.020
307 plan-1 C11 0.020
307 plan-1 C5 0.020
307 plan-1 C4 0.020
307 plan-1 C3 0.020
307 plan-1 C1 0.020
307 plan-1 H11 0.020
307 plan-1 H5 0.020
307 plan-1 H4 0.020
307 plan-1 H3 0.020
307 plan-1 N2 0.020
307 plan-2 N2 0.020
307 plan-2 C1 0.020
307 plan-2 C12 0.020
307 plan-2 C16 0.020
307 plan-2 C13 0.020
307 plan-2 H12 0.020
307 plan-2 C20 0.020
307 plan-2 C15 0.020
307 plan-2 C19 0.020
307 plan-2 C18 0.020
307 plan-2 C17 0.020
307 plan-2 H20 0.020
307 plan-2 H19 0.020
307 plan-2 H18 0.020
307 plan-2 H17 0.020
307 plan-2 C14 0.020
307 plan-3 C27 0.020
307 plan-3 C26 0.020
307 plan-3 C29 0.020
307 plan-3 C33 0.020
307 plan-3 O30 0.020
307 plan-3 H29 0.020
307 plan-3 C32 0.020
307 plan-3 O34 0.020
307 plan-3 C31 0.020
307 plan-3 C35 0.020
307 plan-3 C40 0.020
307 plan-3 C38 0.020
307 plan-3 C36 0.020
307 plan-3 H35 0.020
307 plan-3 H40 0.020
307 plan-3 C39 0.020
307 plan-3 C37 0.020
# ------------------------------------------------------
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