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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
SNS SNS '3,6-bis(3-(3'-(S)-fluoropyrrolindino' non-polymer 67 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNS
#
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
SNS F34 F F 0.000 0.000 0.000 0.000
SNS C33 C CH1 0.000 -1.180 -0.550 -0.511
SNS H33 H H 0.000 -1.010 -0.947 -1.521
SNS C32 C CH2 0.000 -2.299 0.509 -0.534
SNS H32A H H 0.000 -2.694 0.629 -1.544
SNS H32 H H 0.000 -1.926 1.470 -0.174
SNS C35 C CH2 0.000 -1.701 -1.667 0.423
SNS H35 H H 0.000 -1.333 -1.563 1.446
SNS H35A H H 0.000 -1.466 -2.667 0.053
SNS C36 C CH2 0.000 -3.236 -1.452 0.399
SNS H36 H H 0.000 -3.726 -1.842 1.294
SNS H36A H H 0.000 -3.704 -1.883 -0.488
SNS N31 N NT 0.000 -3.371 0.027 0.363
SNS C30 C CH2 0.000 -4.694 0.422 -0.137
SNS H30 H H 0.000 -4.922 -0.143 -1.043
SNS H30A H H 0.000 -4.691 1.490 -0.366
SNS C29 C CH2 0.000 -5.751 0.130 0.929
SNS H29 H H 0.000 -5.520 0.695 1.834
SNS H29A H H 0.000 -5.751 -0.938 1.157
SNS C27 C C 0.000 -7.108 0.535 0.415
SNS O28 O O 0.000 -7.219 1.012 -0.695
SNS N26 N NH1 0.000 -8.200 0.369 1.188
SNS HN26 H H 0.000 -8.121 -0.101 2.079
SNS C4 C CR6 0.000 -9.439 0.845 0.758
SNS C3 C CR16 0.000 -10.567 0.143 1.070
SNS H3 H H 0.000 -10.497 -0.773 1.645
SNS C5 C CR16 0.000 -9.495 2.033 0.017
SNS H5 H H 0.000 -8.576 2.560 -0.209
SNS C6 C CR16 0.000 -10.675 2.538 -0.424
SNS H6 H H 0.000 -10.694 3.458 -0.995
SNS C7 C CR66 0.000 -11.876 1.858 -0.134
SNS C2 C CR66 0.000 -11.823 0.615 0.642
SNS C8 C CR16 0.000 -13.109 2.347 -0.571
SNS H8 H H 0.000 -13.174 3.263 -1.146
SNS C9 C CR66 0.000 -14.254 1.619 -0.243
SNS C14 C CR66 0.000 -14.129 0.382 0.534
SNS N1 N NRD6 0.000 -12.937 -0.052 0.933
SNS C13 C CR16 0.000 -15.301 -0.333 0.852
SNS H13 H H 0.000 -15.241 -1.248 1.427
SNS C12 C CR6 0.000 -16.512 0.134 0.431
SNS C11 C CR16 0.000 -16.626 1.315 -0.314
SNS H11 H H 0.000 -17.607 1.650 -0.628
SNS C10 C CR16 0.000 -15.535 2.049 -0.649
SNS H10 H H 0.000 -15.647 2.960 -1.225
SNS N15 N NH1 0.000 -17.667 -0.584 0.749
SNS HN15 H H 0.000 -17.733 -1.068 1.633
SNS C16 C C 0.000 -18.692 -0.631 -0.123
SNS O17 O O 0.000 -18.578 -0.132 -1.222
SNS C18 C CH2 0.000 -19.983 -1.303 0.268
SNS H18 H H 0.000 -20.402 -0.803 1.144
SNS H18A H H 0.000 -19.790 -2.351 0.507
SNS C19 C CH2 0.000 -20.976 -1.217 -0.893
SNS H19 H H 0.000 -20.554 -1.716 -1.769
SNS H19A H H 0.000 -21.167 -0.168 -1.131
SNS N20 N NT 0.000 -22.234 -1.872 -0.513
SNS C25 C CH2 0.000 -22.985 -1.052 0.471
SNS H25 H H 0.000 -22.968 0.012 0.227
SNS H25A H H 0.000 -22.628 -1.195 1.493
SNS C24 C CH2 0.000 -24.433 -1.588 0.348
SNS H24 H H 0.000 -25.180 -0.854 0.656
SNS H24A H H 0.000 -24.586 -2.516 0.905
SNS C22 C CH1 0.000 -24.572 -1.865 -1.166
SNS H22 H H 0.000 -25.065 -1.018 -1.665
SNS F23 F F 0.000 -25.295 -3.043 -1.381
SNS C21 C CH2 0.000 -23.129 -2.022 -1.681
SNS H21A H H 0.000 -22.898 -1.251 -2.419
SNS H21 H H 0.000 -22.985 -3.007 -2.128
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
SNS F34 n/a C33 START
SNS C33 F34 C35 .
SNS H33 C33 . .
SNS C32 C33 H32 .
SNS H32A C32 . .
SNS H32 C32 . .
SNS C35 C33 C36 .
SNS H35 C35 . .
SNS H35A C35 . .
SNS C36 C35 N31 .
SNS H36 C36 . .
SNS H36A C36 . .
SNS N31 C36 C30 .
SNS C30 N31 C29 .
SNS H30 C30 . .
SNS H30A C30 . .
SNS C29 C30 C27 .
SNS H29 C29 . .
SNS H29A C29 . .
SNS C27 C29 N26 .
SNS O28 C27 . .
SNS N26 C27 C4 .
SNS HN26 N26 . .
SNS C4 N26 C5 .
SNS C3 C4 H3 .
SNS H3 C3 . .
SNS C5 C4 C6 .
SNS H5 C5 . .
SNS C6 C5 C7 .
SNS H6 C6 . .
SNS C7 C6 C8 .
SNS C2 C7 . .
SNS C8 C7 C9 .
SNS H8 C8 . .
SNS C9 C8 C14 .
SNS C14 C9 C13 .
SNS N1 C14 . .
SNS C13 C14 C12 .
SNS H13 C13 . .
SNS C12 C13 N15 .
SNS C11 C12 C10 .
SNS H11 C11 . .
SNS C10 C11 H10 .
SNS H10 C10 . .
SNS N15 C12 C16 .
SNS HN15 N15 . .
SNS C16 N15 C18 .
SNS O17 C16 . .
SNS C18 C16 C19 .
SNS H18 C18 . .
SNS H18A C18 . .
SNS C19 C18 N20 .
SNS H19 C19 . .
SNS H19A C19 . .
SNS N20 C19 C25 .
SNS C25 N20 C24 .
SNS H25 C25 . .
SNS H25A C25 . .
SNS C24 C25 C22 .
SNS H24 C24 . .
SNS H24A C24 . .
SNS C22 C24 C21 .
SNS H22 C22 . .
SNS F23 C22 . .
SNS C21 C22 H21 .
SNS H21A C21 . .
SNS H21 C21 . END
SNS N1 C2 . ADD
SNS C2 C3 . ADD
SNS C9 C10 . ADD
SNS N20 C21 . ADD
SNS N31 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
SNS N1 C2 double 1.350 0.020
SNS N1 C14 single 1.350 0.020
SNS C2 C3 single 1.390 0.020
SNS C2 C7 single 1.490 0.020
SNS C3 C4 double 1.390 0.020
SNS C5 C4 single 1.390 0.020
SNS C4 N26 single 1.350 0.020
SNS C6 C5 double 1.390 0.020
SNS C7 C6 single 1.390 0.020
SNS C8 C7 double 1.390 0.020
SNS C9 C8 single 1.390 0.020
SNS C9 C10 single 1.390 0.020
SNS C14 C9 double 1.490 0.020
SNS C10 C11 double 1.390 0.020
SNS C11 C12 single 1.390 0.020
SNS C12 C13 double 1.390 0.020
SNS N15 C12 single 1.350 0.020
SNS C13 C14 single 1.390 0.020
SNS C16 N15 single 1.330 0.020
SNS O17 C16 double 1.220 0.020
SNS C18 C16 single 1.510 0.020
SNS C19 C18 single 1.524 0.020
SNS N20 C19 single 1.469 0.020
SNS N20 C21 single 1.469 0.020
SNS C25 N20 single 1.469 0.020
SNS C21 C22 single 1.524 0.020
SNS F23 C22 single 1.370 0.020
SNS C22 C24 single 1.524 0.020
SNS C24 C25 single 1.524 0.020
SNS N26 C27 single 1.330 0.020
SNS O28 C27 double 1.220 0.020
SNS C27 C29 single 1.510 0.020
SNS C29 C30 single 1.524 0.020
SNS C30 N31 single 1.469 0.020
SNS N31 C32 single 1.469 0.020
SNS N31 C36 single 1.469 0.020
SNS C32 C33 single 1.524 0.020
SNS C33 F34 single 1.370 0.020
SNS C35 C33 single 1.524 0.020
SNS C36 C35 single 1.524 0.020
SNS H3 C3 single 1.083 0.020
SNS H5 C5 single 1.083 0.020
SNS H6 C6 single 1.083 0.020
SNS H8 C8 single 1.083 0.020
SNS H10 C10 single 1.083 0.020
SNS H11 C11 single 1.083 0.020
SNS H13 C13 single 1.083 0.020
SNS HN15 N15 single 1.010 0.020
SNS H18 C18 single 1.092 0.020
SNS H18A C18 single 1.092 0.020
SNS H19 C19 single 1.092 0.020
SNS H19A C19 single 1.092 0.020
SNS H21 C21 single 1.092 0.020
SNS H21A C21 single 1.092 0.020
SNS H22 C22 single 1.099 0.020
SNS H24 C24 single 1.092 0.020
SNS H24A C24 single 1.092 0.020
SNS H25 C25 single 1.092 0.020
SNS H25A C25 single 1.092 0.020
SNS HN26 N26 single 1.010 0.020
SNS H29 C29 single 1.092 0.020
SNS H29A C29 single 1.092 0.020
SNS H30 C30 single 1.092 0.020
SNS H30A C30 single 1.092 0.020
SNS H32 C32 single 1.092 0.020
SNS H32A C32 single 1.092 0.020
SNS H33 C33 single 1.099 0.020
SNS H35 C35 single 1.092 0.020
SNS H35A C35 single 1.092 0.020
SNS H36 C36 single 1.092 0.020
SNS H36A C36 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
SNS F34 C33 H33 109.500 3.000
SNS F34 C33 C32 109.500 3.000
SNS F34 C33 C35 109.500 3.000
SNS H33 C33 C32 108.340 3.000
SNS H33 C33 C35 108.340 3.000
SNS C32 C33 C35 109.470 3.000
SNS C33 C32 H32A 109.470 3.000
SNS C33 C32 H32 109.470 3.000
SNS C33 C32 N31 109.500 3.000
SNS H32A C32 H32 107.900 3.000
SNS H32A C32 N31 109.470 3.000
SNS H32 C32 N31 109.470 3.000
SNS C33 C35 H35 109.470 3.000
SNS C33 C35 H35A 109.470 3.000
SNS C33 C35 C36 111.000 3.000
SNS H35 C35 H35A 107.900 3.000
SNS H35 C35 C36 109.470 3.000
SNS H35A C35 C36 109.470 3.000
SNS C35 C36 H36 109.470 3.000
SNS C35 C36 H36A 109.470 3.000
SNS C35 C36 N31 109.470 3.000
SNS H36 C36 H36A 107.900 3.000
SNS H36 C36 N31 109.470 3.000
SNS H36A C36 N31 109.470 3.000
SNS C36 N31 C30 109.470 3.000
SNS C36 N31 C32 109.470 3.000
SNS C30 N31 C32 109.470 3.000
SNS N31 C30 H30 109.470 3.000
SNS N31 C30 H30A 109.470 3.000
SNS N31 C30 C29 109.470 3.000
SNS H30 C30 H30A 107.900 3.000
SNS H30 C30 C29 109.470 3.000
SNS H30A C30 C29 109.470 3.000
SNS C30 C29 H29 109.470 3.000
SNS C30 C29 H29A 109.470 3.000
SNS C30 C29 C27 109.470 3.000
SNS H29 C29 H29A 107.900 3.000
SNS H29 C29 C27 109.470 3.000
SNS H29A C29 C27 109.470 3.000
SNS C29 C27 O28 120.500 3.000
SNS C29 C27 N26 116.500 3.000
SNS O28 C27 N26 123.000 3.000
SNS C27 N26 HN26 120.000 3.000
SNS C27 N26 C4 120.000 3.000
SNS HN26 N26 C4 120.000 3.000
SNS N26 C4 C3 120.000 3.000
SNS N26 C4 C5 120.000 3.000
SNS C3 C4 C5 120.000 3.000
SNS C4 C3 H3 120.000 3.000
SNS C4 C3 C2 120.000 3.000
SNS H3 C3 C2 120.000 3.000
SNS C4 C5 H5 120.000 3.000
SNS C4 C5 C6 120.000 3.000
SNS H5 C5 C6 120.000 3.000
SNS C5 C6 H6 120.000 3.000
SNS C5 C6 C7 120.000 3.000
SNS H6 C6 C7 120.000 3.000
SNS C6 C7 C2 120.000 3.000
SNS C6 C7 C8 120.000 3.000
SNS C2 C7 C8 120.000 3.000
SNS C7 C2 N1 120.000 3.000
SNS C7 C2 C3 120.000 3.000
SNS N1 C2 C3 120.000 3.000
SNS C7 C8 H8 120.000 3.000
SNS C7 C8 C9 120.000 3.000
SNS H8 C8 C9 120.000 3.000
SNS C8 C9 C14 120.000 3.000
SNS C8 C9 C10 120.000 3.000
SNS C14 C9 C10 120.000 3.000
SNS C9 C14 N1 120.000 3.000
SNS C9 C14 C13 120.000 3.000
SNS N1 C14 C13 120.000 3.000
SNS C14 N1 C2 120.000 3.000
SNS C14 C13 H13 120.000 3.000
SNS C14 C13 C12 120.000 3.000
SNS H13 C13 C12 120.000 3.000
SNS C13 C12 C11 120.000 3.000
SNS C13 C12 N15 120.000 3.000
SNS C11 C12 N15 120.000 3.000
SNS C12 C11 H11 120.000 3.000
SNS C12 C11 C10 120.000 3.000
SNS H11 C11 C10 120.000 3.000
SNS C11 C10 H10 120.000 3.000
SNS C11 C10 C9 120.000 3.000
SNS H10 C10 C9 120.000 3.000
SNS C12 N15 HN15 120.000 3.000
SNS C12 N15 C16 120.000 3.000
SNS HN15 N15 C16 120.000 3.000
SNS N15 C16 O17 123.000 3.000
SNS N15 C16 C18 116.500 3.000
SNS O17 C16 C18 120.500 3.000
SNS C16 C18 H18 109.470 3.000
SNS C16 C18 H18A 109.470 3.000
SNS C16 C18 C19 109.470 3.000
SNS H18 C18 H18A 107.900 3.000
SNS H18 C18 C19 109.470 3.000
SNS H18A C18 C19 109.470 3.000
SNS C18 C19 H19 109.470 3.000
SNS C18 C19 H19A 109.470 3.000
SNS C18 C19 N20 109.470 3.000
SNS H19 C19 H19A 107.900 3.000
SNS H19 C19 N20 109.470 3.000
SNS H19A C19 N20 109.470 3.000
SNS C19 N20 C25 109.470 3.000
SNS C19 N20 C21 109.470 3.000
SNS C25 N20 C21 109.470 3.000
SNS N20 C25 H25 109.470 3.000
SNS N20 C25 H25A 109.470 3.000
SNS N20 C25 C24 109.470 3.000
SNS H25 C25 H25A 107.900 3.000
SNS H25 C25 C24 109.470 3.000
SNS H25A C25 C24 109.470 3.000
SNS C25 C24 H24 109.470 3.000
SNS C25 C24 H24A 109.470 3.000
SNS C25 C24 C22 111.000 3.000
SNS H24 C24 H24A 107.900 3.000
SNS H24 C24 C22 109.470 3.000
SNS H24A C24 C22 109.470 3.000
SNS C24 C22 H22 108.340 3.000
SNS C24 C22 F23 109.500 3.000
SNS C24 C22 C21 109.470 3.000
SNS H22 C22 F23 109.500 3.000
SNS H22 C22 C21 108.340 3.000
SNS F23 C22 C21 109.500 3.000
SNS C22 C21 H21A 109.470 3.000
SNS C22 C21 H21 109.470 3.000
SNS C22 C21 N20 109.500 3.000
SNS H21A C21 H21 107.900 3.000
SNS H21A C21 N20 109.470 3.000
SNS H21 C21 N20 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
SNS var_1 F34 C33 C32 N31 -120.000 20.000 3
SNS var_2 F34 C33 C35 C36 150.000 20.000 3
SNS var_3 C33 C35 C36 N31 -30.000 20.000 3
SNS var_4 C35 C36 N31 C30 150.000 20.000 1
SNS var_5 C36 N31 C32 C33 -30.000 20.000 1
SNS var_6 C36 N31 C30 C29 72.568 20.000 1
SNS var_7 N31 C30 C29 C27 179.998 20.000 3
SNS var_8 C30 C29 C27 N26 179.990 20.000 3
SNS CONST_1 C29 C27 N26 C4 180.000 0.000 0
SNS var_9 C27 N26 C4 C5 -34.939 20.000 1
SNS CONST_2 N26 C4 C3 C2 180.000 0.000 0
SNS CONST_3 N26 C4 C5 C6 180.000 0.000 0
SNS CONST_4 C4 C5 C6 C7 0.000 0.000 0
SNS CONST_5 C5 C6 C7 C8 180.000 0.000 0
SNS CONST_6 C6 C7 C2 N1 180.000 0.000 0
SNS CONST_7 C7 C2 C3 C4 0.000 0.000 0
SNS CONST_8 C6 C7 C8 C9 180.000 0.000 0
SNS CONST_9 C7 C8 C9 C14 0.000 0.000 0
SNS CONST_10 C8 C9 C10 C11 180.000 0.000 0
SNS CONST_11 C8 C9 C14 C13 180.000 0.000 0
SNS CONST_12 C9 C14 N1 C2 0.000 0.000 0
SNS CONST_13 C14 N1 C2 C7 0.000 0.000 0
SNS CONST_14 C9 C14 C13 C12 0.000 0.000 0
SNS CONST_15 C14 C13 C12 N15 180.000 0.000 0
SNS CONST_16 C13 C12 C11 C10 0.000 0.000 0
SNS CONST_17 C12 C11 C10 C9 0.000 0.000 0
SNS var_10 C13 C12 N15 C16 -145.066 20.000 1
SNS CONST_18 C12 N15 C16 C18 180.000 0.000 0
SNS var_11 N15 C16 C18 C19 179.983 20.000 3
SNS var_12 C16 C18 C19 N20 179.974 20.000 3
SNS var_13 C18 C19 N20 C25 72.562 20.000 1
SNS var_14 C19 N20 C21 C22 -150.000 20.000 1
SNS var_15 C19 N20 C25 C24 150.000 20.000 1
SNS var_16 N20 C25 C24 C22 -30.000 20.000 3
SNS var_17 C25 C24 C22 C21 30.000 20.000 3
SNS var_18 C24 C22 C21 N20 0.000 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
SNS chir_01 N20 C19 C21 C25 positiv
SNS chir_02 C22 C21 F23 C24 negativ
SNS chir_03 N31 C30 C32 C36 positiv
SNS chir_04 C33 C32 F34 C35 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
SNS plan-1 N1 0.020
SNS plan-1 C2 0.020
SNS plan-1 C14 0.020
SNS plan-1 C3 0.020
SNS plan-1 C7 0.020
SNS plan-1 C4 0.020
SNS plan-1 C5 0.020
SNS plan-1 C6 0.020
SNS plan-1 H3 0.020
SNS plan-1 N26 0.020
SNS plan-1 H5 0.020
SNS plan-1 H6 0.020
SNS plan-1 C8 0.020
SNS plan-1 C9 0.020
SNS plan-1 H8 0.020
SNS plan-1 C10 0.020
SNS plan-1 C11 0.020
SNS plan-1 C12 0.020
SNS plan-1 C13 0.020
SNS plan-1 H10 0.020
SNS plan-1 H11 0.020
SNS plan-1 N15 0.020
SNS plan-1 H13 0.020
SNS plan-1 HN26 0.020
SNS plan-1 HN15 0.020
SNS plan-2 N15 0.020
SNS plan-2 C12 0.020
SNS plan-2 C16 0.020
SNS plan-2 HN15 0.020
SNS plan-3 C16 0.020
SNS plan-3 N15 0.020
SNS plan-3 O17 0.020
SNS plan-3 C18 0.020
SNS plan-3 HN15 0.020
SNS plan-4 N26 0.020
SNS plan-4 C4 0.020
SNS plan-4 C27 0.020
SNS plan-4 HN26 0.020
SNS plan-5 C27 0.020
SNS plan-5 N26 0.020
SNS plan-5 O28 0.020
SNS plan-5 C29 0.020
SNS plan-5 HN26 0.020
# ------------------------------------------------------
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