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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
C71 C71 'N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAH' non-polymer 70 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C71
#
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
C71 O33 O OS 0.000 0.000 0.000 0.000
C71 S19 S ST 0.000 -0.569 0.515 1.196
C71 O32 O OS 0.000 0.250 0.689 2.345
C71 C18 C CH2 0.000 -2.013 -0.490 1.645
C71 H181 H H 0.000 -1.683 -1.481 1.962
C71 H182 H H 0.000 -2.673 -0.586 0.780
C71 C17 C CH2 0.000 -2.766 0.188 2.790
C71 H172 H H 0.000 -2.077 0.360 3.620
C71 H171 H H 0.000 -3.577 -0.463 3.121
C71 C20 C CH2 0.000 -1.411 2.080 0.827
C71 H201 H H 0.000 -2.081 1.943 -0.023
C71 H202 H H 0.000 -0.670 2.845 0.586
C71 C21 C CH2 0.000 -2.216 2.517 2.046
C71 H211 H H 0.000 -2.641 3.505 1.857
C71 H212 H H 0.000 -1.553 2.566 2.912
C71 C15 C CT 0.000 -3.341 1.521 2.321
C71 C16 C CH2 0.000 -4.261 2.086 3.404
C71 H161 H H 0.000 -3.700 2.203 4.333
C71 H162 H H 0.000 -5.094 1.398 3.568
C71 N34 N NH2 0.000 -4.780 3.392 2.976
C71 H342 H H 0.000 -4.556 4.229 3.502
C71 H341 H H 0.000 -5.365 3.465 2.152
C71 N13 N NH1 0.000 -4.110 1.311 1.092
C71 HN13 H H 0.000 -3.906 1.858 0.268
C71 C12 C C 0.000 -5.091 0.387 1.062
C71 O14 O O 0.000 -5.354 -0.251 2.059
C71 C3 C CH1 0.000 -5.860 0.145 -0.212
C71 H3 H H 0.000 -5.168 -0.177 -1.002
C71 C2 C CH2 0.000 -6.557 1.438 -0.639
C71 H21 H H 0.000 -5.827 2.249 -0.676
C71 H22A H H 0.000 -7.339 1.685 0.082
C71 C1 C CT 0.000 -7.181 1.248 -2.024
C71 C31 C CH3 0.000 -8.273 0.177 -1.963
C71 H313 H H 0.000 -8.787 0.143 -2.889
C71 H312 H H 0.000 -7.833 -0.767 -1.770
C71 H311 H H 0.000 -8.957 0.412 -1.189
C71 C30 C CH2 0.000 -7.773 2.577 -2.522
C71 H301 H H 0.000 -7.621 3.370 -1.787
C71 H302 H H 0.000 -8.840 2.474 -2.730
C71 C29 C CH2 0.000 -7.025 2.931 -3.825
C71 H291 H H 0.000 -6.182 3.601 -3.644
C71 H292 H H 0.000 -7.688 3.376 -4.570
C71 C28 C CH2 0.000 -6.502 1.569 -4.344
C71 H281 H H 0.000 -5.629 1.672 -4.993
C71 H282 H H 0.000 -7.272 0.992 -4.861
C71 C27 C CH2 0.000 -6.095 0.838 -3.040
C71 H272 H H 0.000 -5.116 1.160 -2.678
C71 H271 H H 0.000 -6.098 -0.247 -3.160
C71 N4 N NH1 0.000 -6.862 -0.899 0.014
C71 HN4 H H 0.000 -7.639 -0.727 0.636
C71 C5 C C 0.000 -6.746 -2.109 -0.620
C71 C6 C CH3 0.000 -7.813 -3.157 -0.445
C71 H63 H H 0.000 -7.895 -3.412 0.580
C71 H62 H H 0.000 -8.741 -2.779 -0.788
C71 H61 H H 0.000 -7.557 -4.021 -1.003
C71 N7 N N 0.000 -5.718 -2.351 -1.367
C71 S8 S ST 0.000 -5.592 -3.801 -2.157
C71 O10 O OS 0.000 -5.466 -4.785 -1.139
C71 O11 O OS 0.000 -6.595 -3.781 -3.163
C71 C9 C CR6 0.000 -4.053 -3.801 -3.016
C71 C26 C CR16 0.000 -2.897 -4.176 -2.361
C71 H26 H H 0.000 -2.936 -4.470 -1.319
C71 C25 C CR16 0.000 -1.689 -4.176 -3.034
C71 H25 H H 0.000 -0.782 -4.470 -2.520
C71 C24 C CR16 0.000 -1.640 -3.801 -4.363
C71 H24 H H 0.000 -0.694 -3.800 -4.891
C71 C23 C CR16 0.000 -2.797 -3.427 -5.020
C71 H23 H H 0.000 -2.758 -3.131 -6.061
C71 C22 C CR16 0.000 -4.005 -3.431 -4.347
C71 H22 H H 0.000 -4.913 -3.144 -4.863
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
C71 O33 n/a S19 START
C71 S19 O33 C20 .
C71 O32 S19 . .
C71 C18 S19 C17 .
C71 H181 C18 . .
C71 H182 C18 . .
C71 C17 C18 H171 .
C71 H172 C17 . .
C71 H171 C17 . .
C71 C20 S19 C21 .
C71 H201 C20 . .
C71 H202 C20 . .
C71 C21 C20 C15 .
C71 H211 C21 . .
C71 H212 C21 . .
C71 C15 C21 N13 .
C71 C16 C15 N34 .
C71 H161 C16 . .
C71 H162 C16 . .
C71 N34 C16 H341 .
C71 H342 N34 . .
C71 H341 N34 . .
C71 N13 C15 C12 .
C71 HN13 N13 . .
C71 C12 N13 C3 .
C71 O14 C12 . .
C71 C3 C12 N4 .
C71 H3 C3 . .
C71 C2 C3 C1 .
C71 H21 C2 . .
C71 H22A C2 . .
C71 C1 C2 C30 .
C71 C31 C1 H311 .
C71 H313 C31 . .
C71 H312 C31 . .
C71 H311 C31 . .
C71 C30 C1 C29 .
C71 H301 C30 . .
C71 H302 C30 . .
C71 C29 C30 C28 .
C71 H291 C29 . .
C71 H292 C29 . .
C71 C28 C29 C27 .
C71 H281 C28 . .
C71 H282 C28 . .
C71 C27 C28 H271 .
C71 H272 C27 . .
C71 H271 C27 . .
C71 N4 C3 C5 .
C71 HN4 N4 . .
C71 C5 N4 N7 .
C71 C6 C5 H61 .
C71 H63 C6 . .
C71 H62 C6 . .
C71 H61 C6 . .
C71 N7 C5 S8 .
C71 S8 N7 C9 .
C71 O10 S8 . .
C71 O11 S8 . .
C71 C9 S8 C26 .
C71 C26 C9 C25 .
C71 H26 C26 . .
C71 C25 C26 C24 .
C71 H25 C25 . .
C71 C24 C25 C23 .
C71 H24 C24 . .
C71 C23 C24 C22 .
C71 H23 C23 . .
C71 C22 C23 H22 .
C71 H22 C22 . END
C71 C1 C27 . ADD
C71 C9 C22 . ADD
C71 C15 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
C71 C1 C2 single 1.524 0.020
C71 C2 C3 single 1.524 0.020
C71 H21 C2 single 1.092 0.020
C71 H22A C2 single 1.092 0.020
C71 C6 C5 single 1.500 0.020
C71 C5 N4 single 1.330 0.020
C71 N7 C5 double 1.260 0.020
C71 H61 C6 single 1.059 0.020
C71 H62 C6 single 1.059 0.020
C71 H63 C6 single 1.059 0.020
C71 C1 C27 single 1.524 0.020
C71 C30 C1 single 1.524 0.020
C71 C31 C1 single 1.524 0.020
C71 N4 C3 single 1.450 0.020
C71 C3 C12 single 1.500 0.020
C71 H3 C3 single 1.099 0.020
C71 C9 S8 single 1.595 0.020
C71 C9 C22 single 1.390 0.020
C71 C26 C9 double 1.390 0.020
C71 HN4 N4 single 1.010 0.020
C71 S8 N7 single 1.520 0.020
C71 O10 S8 double 1.436 0.020
C71 O11 S8 double 1.436 0.020
C71 C12 N13 single 1.330 0.020
C71 O14 C12 double 1.220 0.020
C71 N13 C15 single 1.450 0.020
C71 HN13 N13 single 1.010 0.020
C71 C15 C17 single 1.524 0.020
C71 C15 C21 single 1.524 0.020
C71 C16 C15 single 1.524 0.020
C71 C17 C18 single 1.524 0.020
C71 H171 C17 single 1.092 0.020
C71 H172 C17 single 1.092 0.020
C71 C18 S19 single 1.662 0.020
C71 H181 C18 single 1.092 0.020
C71 H182 C18 single 1.092 0.020
C71 C20 S19 single 1.662 0.020
C71 O32 S19 double 1.436 0.020
C71 S19 O33 double 1.436 0.020
C71 C21 C20 single 1.524 0.020
C71 H201 C20 single 1.092 0.020
C71 H202 C20 single 1.092 0.020
C71 H211 C21 single 1.092 0.020
C71 H212 C21 single 1.092 0.020
C71 C22 C23 double 1.390 0.020
C71 H22 C22 single 1.083 0.020
C71 C23 C24 single 1.390 0.020
C71 H23 C23 single 1.083 0.020
C71 C24 C25 double 1.390 0.020
C71 H24 C24 single 1.083 0.020
C71 C25 C26 single 1.390 0.020
C71 H25 C25 single 1.083 0.020
C71 H26 C26 single 1.083 0.020
C71 C27 C28 single 1.524 0.020
C71 H271 C27 single 1.092 0.020
C71 H272 C27 single 1.092 0.020
C71 C28 C29 single 1.524 0.020
C71 H281 C28 single 1.092 0.020
C71 H282 C28 single 1.092 0.020
C71 C29 C30 single 1.524 0.020
C71 H291 C29 single 1.092 0.020
C71 H292 C29 single 1.092 0.020
C71 H301 C30 single 1.092 0.020
C71 H302 C30 single 1.092 0.020
C71 H311 C31 single 1.059 0.020
C71 H312 C31 single 1.059 0.020
C71 H313 C31 single 1.059 0.020
C71 N34 C16 single 1.450 0.020
C71 H341 N34 single 1.010 0.020
C71 H342 N34 single 1.010 0.020
C71 H161 C16 single 1.092 0.020
C71 H162 C16 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
C71 O33 S19 O32 109.500 3.000
C71 O33 S19 C18 109.500 3.000
C71 O33 S19 C20 109.500 3.000
C71 O32 S19 C18 109.500 3.000
C71 O32 S19 C20 109.500 3.000
C71 C18 S19 C20 109.500 3.000
C71 S19 C18 H181 109.500 3.000
C71 S19 C18 H182 109.500 3.000
C71 S19 C18 C17 109.500 3.000
C71 H181 C18 H182 107.900 3.000
C71 H181 C18 C17 109.470 3.000
C71 H182 C18 C17 109.470 3.000
C71 C18 C17 H172 109.470 3.000
C71 C18 C17 H171 109.470 3.000
C71 C18 C17 C15 111.000 3.000
C71 H172 C17 H171 107.900 3.000
C71 H172 C17 C15 109.470 3.000
C71 H171 C17 C15 109.470 3.000
C71 S19 C20 H201 109.500 3.000
C71 S19 C20 H202 109.500 3.000
C71 S19 C20 C21 109.500 3.000
C71 H201 C20 H202 107.900 3.000
C71 H201 C20 C21 109.470 3.000
C71 H202 C20 C21 109.470 3.000
C71 C20 C21 H211 109.470 3.000
C71 C20 C21 H212 109.470 3.000
C71 C20 C21 C15 111.000 3.000
C71 H211 C21 H212 107.900 3.000
C71 H211 C21 C15 109.470 3.000
C71 H212 C21 C15 109.470 3.000
C71 C21 C15 C16 111.000 3.000
C71 C21 C15 N13 110.000 3.000
C71 C21 C15 C17 111.000 3.000
C71 C16 C15 N13 110.000 3.000
C71 C16 C15 C17 111.000 3.000
C71 N13 C15 C17 110.000 3.000
C71 C15 C16 H161 109.470 3.000
C71 C15 C16 H162 109.470 3.000
C71 C15 C16 N34 109.500 3.000
C71 H161 C16 H162 107.900 3.000
C71 H161 C16 N34 109.470 3.000
C71 H162 C16 N34 109.470 3.000
C71 C16 N34 H342 120.000 3.000
C71 C16 N34 H341 120.000 3.000
C71 H342 N34 H341 120.000 3.000
C71 C15 N13 HN13 118.500 3.000
C71 C15 N13 C12 121.500 3.000
C71 HN13 N13 C12 120.000 3.000
C71 N13 C12 O14 123.000 3.000
C71 N13 C12 C3 116.500 3.000
C71 O14 C12 C3 120.500 3.000
C71 C12 C3 H3 108.810 3.000
C71 C12 C3 C2 109.470 3.000
C71 C12 C3 N4 111.600 3.000
C71 H3 C3 C2 108.340 3.000
C71 H3 C3 N4 108.550 3.000
C71 C2 C3 N4 110.000 3.000
C71 C3 C2 H21 109.470 3.000
C71 C3 C2 H22A 109.470 3.000
C71 C3 C2 C1 111.000 3.000
C71 H21 C2 H22A 107.900 3.000
C71 H21 C2 C1 109.470 3.000
C71 H22A C2 C1 109.470 3.000
C71 C2 C1 C31 111.000 3.000
C71 C2 C1 C30 111.000 3.000
C71 C2 C1 C27 111.000 3.000
C71 C31 C1 C30 111.000 3.000
C71 C31 C1 C27 111.000 3.000
C71 C30 C1 C27 111.000 3.000
C71 C1 C31 H313 109.470 3.000
C71 C1 C31 H312 109.470 3.000
C71 C1 C31 H311 109.470 3.000
C71 H313 C31 H312 109.470 3.000
C71 H313 C31 H311 109.470 3.000
C71 H312 C31 H311 109.470 3.000
C71 C1 C30 H301 109.470 3.000
C71 C1 C30 H302 109.470 3.000
C71 C1 C30 C29 111.000 3.000
C71 H301 C30 H302 107.900 3.000
C71 H301 C30 C29 109.470 3.000
C71 H302 C30 C29 109.470 3.000
C71 C30 C29 H291 109.470 3.000
C71 C30 C29 H292 109.470 3.000
C71 C30 C29 C28 111.000 3.000
C71 H291 C29 H292 107.900 3.000
C71 H291 C29 C28 109.470 3.000
C71 H292 C29 C28 109.470 3.000
C71 C29 C28 H281 109.470 3.000
C71 C29 C28 H282 109.470 3.000
C71 C29 C28 C27 111.000 3.000
C71 H281 C28 H282 107.900 3.000
C71 H281 C28 C27 109.470 3.000
C71 H282 C28 C27 109.470 3.000
C71 C28 C27 H272 109.470 3.000
C71 C28 C27 H271 109.470 3.000
C71 C28 C27 C1 111.000 3.000
C71 H272 C27 H271 107.900 3.000
C71 H272 C27 C1 109.470 3.000
C71 H271 C27 C1 109.470 3.000
C71 C3 N4 HN4 118.500 3.000
C71 C3 N4 C5 121.500 3.000
C71 HN4 N4 C5 120.000 3.000
C71 N4 C5 C6 116.500 3.000
C71 N4 C5 N7 120.000 3.000
C71 C6 C5 N7 116.500 3.000
C71 C5 C6 H63 109.470 3.000
C71 C5 C6 H62 109.470 3.000
C71 C5 C6 H61 109.470 3.000
C71 H63 C6 H62 109.470 3.000
C71 H63 C6 H61 109.470 3.000
C71 H62 C6 H61 109.470 3.000
C71 C5 N7 S8 120.000 3.000
C71 N7 S8 O10 109.500 3.000
C71 N7 S8 O11 109.500 3.000
C71 N7 S8 C9 109.500 3.000
C71 O10 S8 O11 109.500 3.000
C71 O10 S8 C9 109.500 3.000
C71 O11 S8 C9 109.500 3.000
C71 S8 C9 C26 120.000 3.000
C71 S8 C9 C22 120.000 3.000
C71 C26 C9 C22 120.000 3.000
C71 C9 C26 H26 120.000 3.000
C71 C9 C26 C25 120.000 3.000
C71 H26 C26 C25 120.000 3.000
C71 C26 C25 H25 120.000 3.000
C71 C26 C25 C24 120.000 3.000
C71 H25 C25 C24 120.000 3.000
C71 C25 C24 H24 120.000 3.000
C71 C25 C24 C23 120.000 3.000
C71 H24 C24 C23 120.000 3.000
C71 C24 C23 H23 120.000 3.000
C71 C24 C23 C22 120.000 3.000
C71 H23 C23 C22 120.000 3.000
C71 C23 C22 H22 120.000 3.000
C71 C23 C22 C9 120.000 3.000
C71 H22 C22 C9 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
C71 var_1 O33 S19 C18 C17 180.000 20.000 1
C71 var_2 S19 C18 C17 C15 60.000 20.000 3
C71 var_3 O33 S19 C20 C21 180.000 20.000 1
C71 var_4 S19 C20 C21 C15 -60.000 20.000 3
C71 var_5 C20 C21 C15 N13 -60.000 20.000 1
C71 var_6 C21 C15 C17 C18 -60.000 20.000 1
C71 var_7 C21 C15 C16 N34 57.182 20.000 1
C71 var_8 C15 C16 N34 H341 62.923 20.000 1
C71 var_9 C21 C15 N13 C12 174.593 20.000 1
C71 CONST_1 C15 N13 C12 C3 180.000 0.000 0
C71 var_10 N13 C12 C3 N4 179.980 20.000 3
C71 var_11 C12 C3 C2 C1 172.431 20.000 3
C71 var_12 C3 C2 C1 C30 -174.792 20.000 1
C71 var_13 C2 C1 C27 C28 -150.000 20.000 1
C71 var_14 C2 C1 C31 H311 52.429 20.000 1
C71 var_15 C2 C1 C30 C29 120.000 20.000 1
C71 var_16 C1 C30 C29 C28 30.000 20.000 3
C71 var_17 C30 C29 C28 C27 -30.000 20.000 3
C71 var_18 C29 C28 C27 C1 30.000 20.000 3
C71 var_19 C12 C3 N4 C5 -113.233 20.000 3
C71 CONST_2 C3 N4 C5 N7 0.000 0.000 0
C71 var_20 N4 C5 C6 H61 -179.958 20.000 1
C71 CONST_3 N4 C5 N7 S8 180.000 0.000 0
C71 var_21 C5 N7 S8 C9 -177.804 20.000 1
C71 var_22 N7 S8 C9 C26 84.867 20.000 1
C71 CONST_4 S8 C9 C22 C23 180.000 0.000 0
C71 CONST_5 S8 C9 C26 C25 180.000 0.000 0
C71 CONST_6 C9 C26 C25 C24 0.000 0.000 0
C71 CONST_7 C26 C25 C24 C23 0.000 0.000 0
C71 CONST_8 C25 C24 C23 C22 0.000 0.000 0
C71 CONST_9 C24 C23 C22 C9 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
C71 chir_01 C1 C2 C27 C30 positiv
C71 chir_02 C3 C2 N4 C12 positiv
C71 chir_03 S8 C9 N7 O10 positiv
C71 chir_04 C15 N13 C17 C21 negativ
C71 chir_05 S19 C18 C20 O32 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
C71 plan-1 C5 0.020
C71 plan-1 C6 0.020
C71 plan-1 N4 0.020
C71 plan-1 N7 0.020
C71 plan-1 S8 0.020
C71 plan-1 HN4 0.020
C71 plan-2 C9 0.020
C71 plan-2 S8 0.020
C71 plan-2 C22 0.020
C71 plan-2 C26 0.020
C71 plan-2 C23 0.020
C71 plan-2 C24 0.020
C71 plan-2 C25 0.020
C71 plan-2 H22 0.020
C71 plan-2 H23 0.020
C71 plan-2 H24 0.020
C71 plan-2 H25 0.020
C71 plan-2 H26 0.020
C71 plan-3 N4 0.020
C71 plan-3 C5 0.020
C71 plan-3 C3 0.020
C71 plan-3 HN4 0.020
C71 plan-4 C12 0.020
C71 plan-4 C3 0.020
C71 plan-4 N13 0.020
C71 plan-4 O14 0.020
C71 plan-4 HN13 0.020
C71 plan-5 N13 0.020
C71 plan-5 C12 0.020
C71 plan-5 C15 0.020
C71 plan-5 HN13 0.020
C71 plan-6 N34 0.020
C71 plan-6 C16 0.020
C71 plan-6 H341 0.020
C71 plan-6 H342 0.020
# ------------------------------------------------------
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