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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
AEE AEE '6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]' non-polymer 65 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEE
#
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
AEE CAB C CH3 0.000 0.000 0.000 0.000
AEE HAB1 H H 0.000 -0.453 0.716 0.636
AEE HAB2 H H 0.000 -0.064 -0.958 0.448
AEE HAB3 H H 0.000 1.018 0.253 -0.146
AEE CBE C CH1 0.000 -0.722 -0.016 -1.349
AEE HBE H H 0.000 -0.252 -0.760 -2.007
AEE CAZ C CR6 0.000 -0.629 1.347 -1.985
AEE CAH C CR16 0.000 -1.485 2.356 -1.584
AEE HAH H H 0.000 -2.224 2.166 -0.815
AEE CAE C CR16 0.000 -1.397 3.607 -2.165
AEE HAE H H 0.000 -2.063 4.400 -1.847
AEE CAC C CR16 0.000 -0.459 3.848 -3.151
AEE HAC H H 0.000 -0.392 4.828 -3.607
AEE CAD C CR16 0.000 0.394 2.837 -3.555
AEE HAD H H 0.000 1.128 3.025 -4.329
AEE CAG C CR16 0.000 0.308 1.587 -2.972
AEE HAG H H 0.000 0.976 0.796 -3.288
AEE NAV N NH1 0.000 -2.130 -0.366 -1.146
AEE HAV H H 0.000 -2.823 0.363 -1.056
AEE C6 C CR6 0.000 -2.510 -1.693 -1.076
AEE N1 N NRD6 0.000 -1.611 -2.666 -1.192
AEE C2 C CR16 0.000 -1.970 -3.936 -1.126
AEE H2 H H 0.000 -1.206 -4.697 -1.225
AEE N3 N NRD6 0.000 -3.217 -4.315 -0.946
AEE C4 C CR56 0.000 -4.191 -3.414 -0.819
AEE NAW N NR15 0.000 -5.543 -3.496 -0.628
AEE HAW H H 0.000 -6.081 -4.382 -0.541
AEE C5 C CR56 0.000 -3.855 -2.048 -0.882
AEE CAM C CR15 0.000 -5.102 -1.309 -0.721
AEE HAM H H 0.000 -5.221 -0.232 -0.723
AEE CBA C CR5 0.000 -6.086 -2.230 -0.566
AEE CAY C CR6 0.000 -7.520 -1.925 -0.368
AEE CAK C CR16 0.000 -8.278 -2.676 0.531
AEE HAK H H 0.000 -7.818 -3.484 1.087
AEE CAI C CR16 0.000 -9.615 -2.386 0.711
AEE HAI H H 0.000 -10.205 -2.968 1.407
AEE CAL C CR16 0.000 -8.118 -0.884 -1.079
AEE HAL H H 0.000 -7.534 -0.295 -1.775
AEE CAJ C CR16 0.000 -9.458 -0.608 -0.893
AEE HAJ H H 0.000 -9.926 0.194 -1.450
AEE CAX C CR6 0.000 -10.203 -1.353 0.004
AEE CAS C CH2 0.000 -11.663 -1.041 0.205
AEE HAS1 H H 0.000 -12.197 -1.957 0.468
AEE HAS2 H H 0.000 -12.078 -0.633 -0.719
AEE NBG N NT 0.000 -11.810 -0.058 1.286
AEE CAQ C CH2 0.000 -13.210 0.381 1.270
AEE HAQ2 H H 0.000 -13.857 -0.462 1.520
AEE HAQ1 H H 0.000 -13.463 0.749 0.273
AEE CAR C CH2 0.000 -10.994 1.104 0.912
AEE HAR1 H H 0.000 -11.297 1.455 -0.077
AEE HAR2 H H 0.000 -9.942 0.815 0.888
AEE CAP C CH2 0.000 -11.194 2.223 1.935
AEE HAP1 H H 0.000 -10.545 3.064 1.683
AEE HAP2 H H 0.000 -10.939 1.854 2.930
AEE NBF N NT 0.000 -12.594 2.663 1.919
AEE CAO C CH2 0.000 -13.410 1.501 2.293
AEE HAO2 H H 0.000 -14.463 1.790 2.317
AEE HAO1 H H 0.000 -13.107 1.150 3.282
AEE CAN C CH2 0.000 -12.741 3.647 3.000
AEE HAN1 H H 0.000 -12.562 3.161 3.961
AEE HAN2 H H 0.000 -13.753 4.057 2.984
AEE CAA C CH3 0.000 -11.729 4.777 2.801
AEE HAA3 H H 0.000 -11.831 5.489 3.580
AEE HAA2 H H 0.000 -10.745 4.381 2.816
AEE HAA1 H H 0.000 -11.901 5.251 1.869
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
AEE CAB n/a CBE START
AEE HAB1 CAB . .
AEE HAB2 CAB . .
AEE HAB3 CAB . .
AEE CBE CAB NAV .
AEE HBE CBE . .
AEE CAZ CBE CAH .
AEE CAH CAZ CAE .
AEE HAH CAH . .
AEE CAE CAH CAC .
AEE HAE CAE . .
AEE CAC CAE CAD .
AEE HAC CAC . .
AEE CAD CAC CAG .
AEE HAD CAD . .
AEE CAG CAD HAG .
AEE HAG CAG . .
AEE NAV CBE C6 .
AEE HAV NAV . .
AEE C6 NAV C5 .
AEE N1 C6 C2 .
AEE C2 N1 N3 .
AEE H2 C2 . .
AEE N3 C2 C4 .
AEE C4 N3 NAW .
AEE NAW C4 HAW .
AEE HAW NAW . .
AEE C5 C6 CAM .
AEE CAM C5 CBA .
AEE HAM CAM . .
AEE CBA CAM CAY .
AEE CAY CBA CAL .
AEE CAK CAY CAI .
AEE HAK CAK . .
AEE CAI CAK HAI .
AEE HAI CAI . .
AEE CAL CAY CAJ .
AEE HAL CAL . .
AEE CAJ CAL CAX .
AEE HAJ CAJ . .
AEE CAX CAJ CAS .
AEE CAS CAX NBG .
AEE HAS1 CAS . .
AEE HAS2 CAS . .
AEE NBG CAS CAR .
AEE CAQ NBG HAQ1 .
AEE HAQ2 CAQ . .
AEE HAQ1 CAQ . .
AEE CAR NBG CAP .
AEE HAR1 CAR . .
AEE HAR2 CAR . .
AEE CAP CAR NBF .
AEE HAP1 CAP . .
AEE HAP2 CAP . .
AEE NBF CAP CAN .
AEE CAO NBF HAO1 .
AEE HAO2 CAO . .
AEE HAO1 CAO . .
AEE CAN NBF CAA .
AEE HAN1 CAN . .
AEE HAN2 CAN . .
AEE CAA CAN HAA1 .
AEE HAA3 CAA . .
AEE HAA2 CAA . .
AEE HAA1 CAA . END
AEE CAQ CAO . ADD
AEE CAX CAI . ADD
AEE CBA NAW . ADD
AEE C5 C4 . ADD
AEE CAZ CAG . 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
AEE CAQ CAO single 1.524 0.020
AEE CAQ NBG single 1.469 0.020
AEE HAQ1 CAQ single 1.092 0.020
AEE HAQ2 CAQ single 1.092 0.020
AEE CAO NBF single 1.469 0.020
AEE HAO1 CAO single 1.092 0.020
AEE HAO2 CAO single 1.092 0.020
AEE CAN NBF single 1.469 0.020
AEE NBF CAP single 1.469 0.020
AEE CAA CAN single 1.513 0.020
AEE HAN1 CAN single 1.092 0.020
AEE HAN2 CAN single 1.092 0.020
AEE HAA1 CAA single 1.059 0.020
AEE HAA2 CAA single 1.059 0.020
AEE HAA3 CAA single 1.059 0.020
AEE CAP CAR single 1.524 0.020
AEE HAP1 CAP single 1.092 0.020
AEE HAP2 CAP single 1.092 0.020
AEE CAR NBG single 1.469 0.020
AEE HAR1 CAR single 1.092 0.020
AEE HAR2 CAR single 1.092 0.020
AEE NBG CAS single 1.469 0.020
AEE CAS CAX single 1.511 0.020
AEE HAS1 CAS single 1.092 0.020
AEE HAS2 CAS single 1.092 0.020
AEE CAX CAI double 1.390 0.020
AEE CAX CAJ single 1.390 0.020
AEE CAI CAK single 1.390 0.020
AEE HAI CAI single 1.083 0.020
AEE CAK CAY double 1.390 0.020
AEE HAK CAK single 1.083 0.020
AEE CAJ CAL double 1.390 0.020
AEE HAJ CAJ single 1.083 0.020
AEE CAL CAY single 1.390 0.020
AEE HAL CAL single 1.083 0.020
AEE CAY CBA single 1.490 0.020
AEE CBA NAW single 1.340 0.020
AEE CBA CAM double 1.387 0.020
AEE NAW C4 single 1.340 0.020
AEE HAW NAW single 1.040 0.020
AEE CAM C5 single 1.440 0.020
AEE HAM CAM single 1.083 0.020
AEE C5 C4 double 1.490 0.020
AEE C5 C6 single 1.490 0.020
AEE C4 N3 single 1.355 0.020
AEE N3 C2 double 1.337 0.020
AEE C2 N1 single 1.337 0.020
AEE H2 C2 single 1.083 0.020
AEE N1 C6 double 1.350 0.020
AEE C6 NAV single 1.350 0.020
AEE NAV CBE single 1.450 0.020
AEE HAV NAV single 1.010 0.020
AEE CBE CAB single 1.524 0.020
AEE CAZ CBE single 1.480 0.020
AEE HBE CBE single 1.099 0.020
AEE HAB1 CAB single 1.059 0.020
AEE HAB2 CAB single 1.059 0.020
AEE HAB3 CAB single 1.059 0.020
AEE CAZ CAG double 1.390 0.020
AEE CAH CAZ single 1.390 0.020
AEE CAG CAD single 1.390 0.020
AEE HAG CAG single 1.083 0.020
AEE CAD CAC double 1.390 0.020
AEE HAD CAD single 1.083 0.020
AEE CAC CAE single 1.390 0.020
AEE HAC CAC single 1.083 0.020
AEE CAE CAH double 1.390 0.020
AEE HAE CAE single 1.083 0.020
AEE HAH CAH single 1.083 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
AEE HAB1 CAB HAB2 109.470 3.000
AEE HAB1 CAB HAB3 109.470 3.000
AEE HAB2 CAB HAB3 109.470 3.000
AEE HAB1 CAB CBE 109.470 3.000
AEE HAB2 CAB CBE 109.470 3.000
AEE HAB3 CAB CBE 109.470 3.000
AEE CAB CBE HBE 108.340 3.000
AEE CAB CBE CAZ 109.470 3.000
AEE CAB CBE NAV 110.000 3.000
AEE HBE CBE CAZ 109.470 3.000
AEE HBE CBE NAV 108.550 3.000
AEE CAZ CBE NAV 109.470 3.000
AEE CBE CAZ CAH 120.000 3.000
AEE CBE CAZ CAG 120.000 3.000
AEE CAH CAZ CAG 120.000 3.000
AEE CAZ CAH HAH 120.000 3.000
AEE CAZ CAH CAE 120.000 3.000
AEE HAH CAH CAE 120.000 3.000
AEE CAH CAE HAE 120.000 3.000
AEE CAH CAE CAC 120.000 3.000
AEE HAE CAE CAC 120.000 3.000
AEE CAE CAC HAC 120.000 3.000
AEE CAE CAC CAD 120.000 3.000
AEE HAC CAC CAD 120.000 3.000
AEE CAC CAD HAD 120.000 3.000
AEE CAC CAD CAG 120.000 3.000
AEE HAD CAD CAG 120.000 3.000
AEE CAD CAG HAG 120.000 3.000
AEE CAD CAG CAZ 120.000 3.000
AEE HAG CAG CAZ 120.000 3.000
AEE CBE NAV HAV 118.500 3.000
AEE CBE NAV C6 120.000 3.000
AEE HAV NAV C6 120.000 3.000
AEE NAV C6 N1 120.000 3.000
AEE NAV C6 C5 120.000 3.000
AEE N1 C6 C5 120.000 3.000
AEE C6 N1 C2 120.000 3.000
AEE N1 C2 H2 120.000 3.000
AEE N1 C2 N3 120.000 3.000
AEE H2 C2 N3 120.000 3.000
AEE C2 N3 C4 120.000 3.000
AEE N3 C4 NAW 132.000 3.000
AEE N3 C4 C5 120.000 3.000
AEE NAW C4 C5 108.000 3.000
AEE C4 NAW HAW 126.000 3.000
AEE C4 NAW CBA 108.000 3.000
AEE HAW NAW CBA 126.000 3.000
AEE C6 C5 CAM 132.000 3.000
AEE C6 C5 C4 120.000 3.000
AEE CAM C5 C4 120.000 3.000
AEE C5 CAM HAM 108.000 3.000
AEE C5 CAM CBA 108.000 3.000
AEE HAM CAM CBA 126.000 3.000
AEE CAM CBA CAY 126.000 3.000
AEE CAM CBA NAW 108.000 3.000
AEE CAY CBA NAW 108.000 3.000
AEE CBA CAY CAK 120.000 3.000
AEE CBA CAY CAL 120.000 3.000
AEE CAK CAY CAL 120.000 3.000
AEE CAY CAK HAK 120.000 3.000
AEE CAY CAK CAI 120.000 3.000
AEE HAK CAK CAI 120.000 3.000
AEE CAK CAI HAI 120.000 3.000
AEE CAK CAI CAX 120.000 3.000
AEE HAI CAI CAX 120.000 3.000
AEE CAY CAL HAL 120.000 3.000
AEE CAY CAL CAJ 120.000 3.000
AEE HAL CAL CAJ 120.000 3.000
AEE CAL CAJ HAJ 120.000 3.000
AEE CAL CAJ CAX 120.000 3.000
AEE HAJ CAJ CAX 120.000 3.000
AEE CAJ CAX CAS 120.000 3.000
AEE CAJ CAX CAI 120.000 3.000
AEE CAS CAX CAI 120.000 3.000
AEE CAX CAS HAS1 109.470 3.000
AEE CAX CAS HAS2 109.470 3.000
AEE CAX CAS NBG 109.500 3.000
AEE HAS1 CAS HAS2 107.900 3.000
AEE HAS1 CAS NBG 109.470 3.000
AEE HAS2 CAS NBG 109.470 3.000
AEE CAS NBG CAQ 109.470 3.000
AEE CAS NBG CAR 109.470 3.000
AEE CAQ NBG CAR 109.470 3.000
AEE NBG CAQ HAQ2 109.470 3.000
AEE NBG CAQ HAQ1 109.470 3.000
AEE NBG CAQ CAO 109.470 3.000
AEE HAQ2 CAQ HAQ1 107.900 3.000
AEE HAQ2 CAQ CAO 109.470 3.000
AEE HAQ1 CAQ CAO 109.470 3.000
AEE NBG CAR HAR1 109.470 3.000
AEE NBG CAR HAR2 109.470 3.000
AEE NBG CAR CAP 109.470 3.000
AEE HAR1 CAR HAR2 107.900 3.000
AEE HAR1 CAR CAP 109.470 3.000
AEE HAR2 CAR CAP 109.470 3.000
AEE CAR CAP HAP1 109.470 3.000
AEE CAR CAP HAP2 109.470 3.000
AEE CAR CAP NBF 109.470 3.000
AEE HAP1 CAP HAP2 107.900 3.000
AEE HAP1 CAP NBF 109.470 3.000
AEE HAP2 CAP NBF 109.470 3.000
AEE CAP NBF CAO 109.470 3.000
AEE CAP NBF CAN 109.470 3.000
AEE CAO NBF CAN 109.470 3.000
AEE NBF CAO HAO2 109.470 3.000
AEE NBF CAO HAO1 109.470 3.000
AEE NBF CAO CAQ 109.470 3.000
AEE HAO2 CAO HAO1 107.900 3.000
AEE HAO2 CAO CAQ 109.470 3.000
AEE HAO1 CAO CAQ 109.470 3.000
AEE NBF CAN HAN1 109.470 3.000
AEE NBF CAN HAN2 109.470 3.000
AEE NBF CAN CAA 109.500 3.000
AEE HAN1 CAN HAN2 107.900 3.000
AEE HAN1 CAN CAA 109.470 3.000
AEE HAN2 CAN CAA 109.470 3.000
AEE CAN CAA HAA3 109.470 3.000
AEE CAN CAA HAA2 109.470 3.000
AEE CAN CAA HAA1 109.470 3.000
AEE HAA3 CAA HAA2 109.470 3.000
AEE HAA3 CAA HAA1 109.470 3.000
AEE HAA2 CAA HAA1 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
AEE var_1 HAB3 CAB CBE NAV 179.989 20.000 3
AEE var_2 CAB CBE CAZ CAH -80.296 20.000 1
AEE CONST_1 CBE CAZ CAG CAD 180.000 0.000 0
AEE CONST_2 CBE CAZ CAH CAE 180.000 0.000 0
AEE CONST_3 CAZ CAH CAE CAC 0.000 0.000 0
AEE CONST_4 CAH CAE CAC CAD 0.000 0.000 0
AEE CONST_5 CAE CAC CAD CAG 0.000 0.000 0
AEE CONST_6 CAC CAD CAG CAZ 0.000 0.000 0
AEE var_3 CAB CBE NAV C6 -84.974 20.000 3
AEE var_4 CBE NAV C6 C5 -179.953 20.000 1
AEE CONST_7 NAV C6 N1 C2 180.000 0.000 0
AEE CONST_8 C6 N1 C2 N3 0.000 0.000 0
AEE CONST_9 N1 C2 N3 C4 0.000 0.000 0
AEE CONST_10 C2 N3 C4 NAW 180.000 0.000 0
AEE CONST_11 N3 C4 NAW CBA 180.000 0.000 0
AEE CONST_12 NAV C6 C5 CAM 0.000 0.000 0
AEE CONST_13 C6 C5 C4 N3 0.000 0.000 0
AEE CONST_14 C6 C5 CAM CBA 180.000 0.000 0
AEE CONST_15 C5 CAM CBA CAY 180.000 0.000 0
AEE CONST_16 CAM CBA NAW C4 0.000 0.000 0
AEE var_5 CAM CBA CAY CAL 39.652 20.000 1
AEE CONST_17 CBA CAY CAK CAI 180.000 0.000 0
AEE CONST_18 CAY CAK CAI CAX 0.000 0.000 0
AEE CONST_19 CBA CAY CAL CAJ 180.000 0.000 0
AEE CONST_20 CAY CAL CAJ CAX 0.000 0.000 0
AEE CONST_21 CAL CAJ CAX CAS 180.000 0.000 0
AEE CONST_22 CAJ CAX CAI CAK 0.000 0.000 0
AEE var_6 CAJ CAX CAS NBG -90.328 20.000 2
AEE var_7 CAX CAS NBG CAR 56.057 20.000 1
AEE var_8 CAS NBG CAQ CAO 180.000 20.000 1
AEE var_9 NBG CAQ CAO NBF 60.000 20.000 3
AEE var_10 CAS NBG CAR CAP 180.000 20.000 1
AEE var_11 NBG CAR CAP NBF -60.000 20.000 3
AEE var_12 CAR CAP NBF CAN 180.000 20.000 1
AEE var_13 CAP NBF CAO CAQ -60.000 20.000 1
AEE var_14 CAP NBF CAN CAA 56.036 20.000 1
AEE var_15 NBF CAN CAA HAA1 60.019 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
AEE chir_01 NBF CAO CAN CAP negativ
AEE chir_02 NBG CAQ CAR CAS positiv
AEE chir_03 CBE NAV CAB CAZ 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
AEE plan-1 CAX 0.020
AEE plan-1 CAS 0.020
AEE plan-1 CAI 0.020
AEE plan-1 CAJ 0.020
AEE plan-1 CAK 0.020
AEE plan-1 CAL 0.020
AEE plan-1 CAY 0.020
AEE plan-1 HAI 0.020
AEE plan-1 HAK 0.020
AEE plan-1 HAJ 0.020
AEE plan-1 HAL 0.020
AEE plan-1 CBA 0.020
AEE plan-2 CBA 0.020
AEE plan-2 CAY 0.020
AEE plan-2 NAW 0.020
AEE plan-2 CAM 0.020
AEE plan-2 C4 0.020
AEE plan-2 HAW 0.020
AEE plan-2 C5 0.020
AEE plan-2 HAM 0.020
AEE plan-2 C6 0.020
AEE plan-2 N3 0.020
AEE plan-2 C2 0.020
AEE plan-2 N1 0.020
AEE plan-2 H2 0.020
AEE plan-2 NAV 0.020
AEE plan-2 HAV 0.020
AEE plan-3 NAV 0.020
AEE plan-3 C6 0.020
AEE plan-3 CBE 0.020
AEE plan-3 HAV 0.020
AEE plan-4 CAZ 0.020
AEE plan-4 CBE 0.020
AEE plan-4 CAG 0.020
AEE plan-4 CAH 0.020
AEE plan-4 CAD 0.020
AEE plan-4 CAC 0.020
AEE plan-4 CAE 0.020
AEE plan-4 HAG 0.020
AEE plan-4 HAD 0.020
AEE plan-4 HAC 0.020
AEE plan-4 HAE 0.020
AEE plan-4 HAH 0.020
# ------------------------------------------------------
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