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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
DRJ DRJ '"(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(H' non-polymer 68 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRJ
#
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
DRJ OAD O OC -0.500 0.000 0.000 0.000
DRJ CAZ C C 0.000 -0.656 0.882 0.598
DRJ OAE O OC -0.500 -0.155 1.979 0.928
DRJ CBG C CT 0.000 -2.125 0.742 0.992
DRJ CAC C CH3 0.000 -2.680 -0.615 0.561
DRJ HAC3 H H 0.000 -2.287 -1.374 1.189
DRJ HAC2 H H 0.000 -3.736 -0.606 0.639
DRJ HAC1 H H 0.000 -2.402 -0.810 -0.442
DRJ CAO C CH2 0.000 -2.298 1.028 2.494
DRJ HAO1 H H 0.000 -1.936 2.043 2.670
DRJ HAO2 H H 0.000 -1.663 0.318 3.029
DRJ CAB C CH3 0.000 -3.733 0.905 2.993
DRJ HAB3 H H 0.000 -4.358 1.562 2.444
DRJ HAB2 H H 0.000 -4.071 -0.091 2.863
DRJ HAB1 H H 0.000 -3.774 1.159 4.021
DRJ OAX O O2 0.000 -2.821 1.756 0.270
DRJ CBB C CR6 0.000 -2.751 1.707 -1.088
DRJ CAJ C CR16 0.000 -1.730 2.379 -1.760
DRJ HAJ H H 0.000 -0.991 2.940 -1.199
DRJ CAH C CR16 0.000 -1.658 2.331 -3.152
DRJ HAH H H 0.000 -0.867 2.850 -3.678
DRJ CBA C CR6 0.000 -2.611 1.611 -3.855
DRJ CAI C CR16 0.000 -3.632 0.938 -3.203
DRJ HAI H H 0.000 -4.367 0.379 -3.769
DRJ CAK C CR16 0.000 -3.703 0.987 -1.811
DRJ HAK H H 0.000 -4.497 0.465 -1.290
DRJ CAT C CH2 0.000 -2.536 1.559 -5.361
DRJ HAT1 H H 0.000 -2.100 2.500 -5.704
DRJ HAT2 H H 0.000 -3.556 1.472 -5.742
DRJ CAV C CH2 0.000 -1.697 0.390 -5.876
DRJ HAV1 H H 0.000 -0.687 0.502 -5.478
DRJ HAV2 H H 0.000 -1.667 0.454 -6.966
DRJ NBF N N 0.000 -2.237 -0.902 -5.478
DRJ CBC C CR5 0.000 -3.297 -1.483 -6.173
DRJ NAW N NRD5 0.000 -3.917 -1.005 -7.198
DRJ CBD C CR56 0.000 -4.844 -1.988 -7.451
DRJ CAL C CR16 0.000 -5.837 -2.094 -8.435
DRJ HAL H H 0.000 -5.976 -1.313 -9.173
DRJ CAF C CR16 0.000 -6.644 -3.241 -8.435
DRJ HAF H H 0.000 -7.418 -3.345 -9.185
DRJ CAG C CR16 0.000 -6.467 -4.253 -7.484
DRJ HAG H H 0.000 -7.107 -5.126 -7.514
DRJ CAM C CR16 0.000 -5.481 -4.163 -6.496
DRJ HAM H H 0.000 -5.335 -4.938 -5.754
DRJ CBE C CR56 0.000 -4.702 -3.012 -6.528
DRJ OAY O O2 0.000 -3.681 -2.677 -5.686
DRJ CAU C CH2 0.000 -1.647 -1.566 -4.322
DRJ HAU1 H H 0.000 -2.441 -2.028 -3.733
DRJ HAU2 H H 0.000 -1.128 -0.823 -3.712
DRJ CAS C CH2 0.000 -0.655 -2.639 -4.774
DRJ HAS1 H H 0.000 0.124 -2.163 -5.374
DRJ HAS2 H H 0.000 -1.187 -3.371 -5.384
DRJ CAR C CH2 0.000 -0.018 -3.340 -3.573
DRJ HAR1 H H 0.000 -0.828 -3.761 -2.973
DRJ HAR2 H H 0.000 0.507 -2.579 -2.991
DRJ CAQ C CH2 0.000 0.961 -4.451 -3.963
DRJ HAQ1 H H 0.000 1.711 -4.008 -4.623
DRJ HAQ2 H H 0.000 0.395 -5.206 -4.513
DRJ CAP C CH2 0.000 1.654 -5.103 -2.766
DRJ HAP1 H H 0.000 0.890 -5.523 -2.109
DRJ HAP2 H H 0.000 2.213 -4.334 -2.227
DRJ CAN C CH2 0.000 2.609 -6.210 -3.213
DRJ HAN1 H H 0.000 3.372 -5.768 -3.858
DRJ HAN2 H H 0.000 2.039 -6.949 -3.780
DRJ CAA C CH3 0.000 3.277 -6.884 -2.024
DRJ HAA3 H H 0.000 2.536 -7.307 -1.395
DRJ HAA2 H H 0.000 3.925 -7.649 -2.367
DRJ HAA1 H H 0.000 3.835 -6.168 -1.478
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
DRJ OAD n/a CAZ START
DRJ CAZ OAD CBG .
DRJ OAE CAZ . .
DRJ CBG CAZ OAX .
DRJ CAC CBG HAC1 .
DRJ HAC3 CAC . .
DRJ HAC2 CAC . .
DRJ HAC1 CAC . .
DRJ CAO CBG CAB .
DRJ HAO1 CAO . .
DRJ HAO2 CAO . .
DRJ CAB CAO HAB1 .
DRJ HAB3 CAB . .
DRJ HAB2 CAB . .
DRJ HAB1 CAB . .
DRJ OAX CBG CBB .
DRJ CBB OAX CAJ .
DRJ CAJ CBB CAH .
DRJ HAJ CAJ . .
DRJ CAH CAJ CBA .
DRJ HAH CAH . .
DRJ CBA CAH CAT .
DRJ CAI CBA CAK .
DRJ HAI CAI . .
DRJ CAK CAI HAK .
DRJ HAK CAK . .
DRJ CAT CBA CAV .
DRJ HAT1 CAT . .
DRJ HAT2 CAT . .
DRJ CAV CAT NBF .
DRJ HAV1 CAV . .
DRJ HAV2 CAV . .
DRJ NBF CAV CAU .
DRJ CBC NBF NAW .
DRJ NAW CBC CBD .
DRJ CBD NAW CBE .
DRJ CAL CBD CAF .
DRJ HAL CAL . .
DRJ CAF CAL CAG .
DRJ HAF CAF . .
DRJ CAG CAF CAM .
DRJ HAG CAG . .
DRJ CAM CAG HAM .
DRJ HAM CAM . .
DRJ CBE CBD OAY .
DRJ OAY CBE . .
DRJ CAU NBF CAS .
DRJ HAU1 CAU . .
DRJ HAU2 CAU . .
DRJ CAS CAU CAR .
DRJ HAS1 CAS . .
DRJ HAS2 CAS . .
DRJ CAR CAS CAQ .
DRJ HAR1 CAR . .
DRJ HAR2 CAR . .
DRJ CAQ CAR CAP .
DRJ HAQ1 CAQ . .
DRJ HAQ2 CAQ . .
DRJ CAP CAQ CAN .
DRJ HAP1 CAP . .
DRJ HAP2 CAP . .
DRJ CAN CAP CAA .
DRJ HAN1 CAN . .
DRJ HAN2 CAN . .
DRJ CAA CAN HAA1 .
DRJ HAA3 CAA . .
DRJ HAA2 CAA . .
DRJ HAA1 CAA . END
DRJ CBB CAK . ADD
DRJ CBC OAY . ADD
DRJ CBE CAM . 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
DRJ CAB CAO single 1.513 0.020
DRJ HAB1 CAB single 1.059 0.020
DRJ HAB2 CAB single 1.059 0.020
DRJ HAB3 CAB single 1.059 0.020
DRJ CAO CBG single 1.524 0.020
DRJ HAO1 CAO single 1.092 0.020
DRJ HAO2 CAO single 1.092 0.020
DRJ OAX CBG single 1.426 0.020
DRJ CAC CBG single 1.524 0.020
DRJ CBG CAZ single 1.507 0.020
DRJ CAZ OAD deloc 1.250 0.020
DRJ OAE CAZ deloc 1.250 0.020
DRJ HAC1 CAC single 1.059 0.020
DRJ HAC2 CAC single 1.059 0.020
DRJ HAC3 CAC single 1.059 0.020
DRJ CBB OAX single 1.370 0.020
DRJ CAJ CBB double 1.390 0.020
DRJ CBB CAK single 1.390 0.020
DRJ CAK CAI double 1.390 0.020
DRJ HAK CAK single 1.083 0.020
DRJ CAI CBA single 1.390 0.020
DRJ HAI CAI single 1.083 0.020
DRJ CAH CAJ single 1.390 0.020
DRJ HAJ CAJ single 1.083 0.020
DRJ CBA CAH double 1.390 0.020
DRJ HAH CAH single 1.083 0.020
DRJ CAT CBA single 1.511 0.020
DRJ CAV CAT single 1.524 0.020
DRJ HAT1 CAT single 1.092 0.020
DRJ HAT2 CAT single 1.092 0.020
DRJ NBF CAV single 1.455 0.020
DRJ HAV1 CAV single 1.092 0.020
DRJ HAV2 CAV single 1.092 0.020
DRJ CBC NBF single 1.365 0.020
DRJ CAU NBF single 1.455 0.020
DRJ CAS CAU single 1.524 0.020
DRJ HAU1 CAU single 1.092 0.020
DRJ HAU2 CAU single 1.092 0.020
DRJ CAR CAS single 1.524 0.020
DRJ HAS1 CAS single 1.092 0.020
DRJ HAS2 CAS single 1.092 0.020
DRJ CAQ CAR single 1.524 0.020
DRJ HAR1 CAR single 1.092 0.020
DRJ HAR2 CAR single 1.092 0.020
DRJ CAP CAQ single 1.524 0.020
DRJ HAQ1 CAQ single 1.092 0.020
DRJ HAQ2 CAQ single 1.092 0.020
DRJ CAN CAP single 1.524 0.020
DRJ HAP1 CAP single 1.092 0.020
DRJ HAP2 CAP single 1.092 0.020
DRJ CAA CAN single 1.513 0.020
DRJ HAN1 CAN single 1.092 0.020
DRJ HAN2 CAN single 1.092 0.020
DRJ HAA1 CAA single 1.059 0.020
DRJ HAA2 CAA single 1.059 0.020
DRJ HAA3 CAA single 1.059 0.020
DRJ NAW CBC double 1.350 0.020
DRJ CBC OAY single 1.370 0.020
DRJ OAY CBE single 1.329 0.020
DRJ CBE CBD double 1.490 0.020
DRJ CBE CAM single 1.390 0.020
DRJ CAM CAG double 1.390 0.020
DRJ HAM CAM single 1.083 0.020
DRJ CAG CAF single 1.390 0.020
DRJ HAG CAG single 1.083 0.020
DRJ CAF CAL double 1.390 0.020
DRJ HAF CAF single 1.083 0.020
DRJ CAL CBD single 1.390 0.020
DRJ HAL CAL single 1.083 0.020
DRJ CBD NAW single 1.350 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
DRJ OAD CAZ OAE 123.000 3.000
DRJ OAD CAZ CBG 118.500 3.000
DRJ OAE CAZ CBG 118.500 3.000
DRJ CAZ CBG CAO 109.470 3.000
DRJ CAZ CBG CAC 109.470 3.000
DRJ CAZ CBG OAX 109.470 3.000
DRJ CAO CBG CAC 111.000 3.000
DRJ CAO CBG OAX 109.470 3.000
DRJ CAC CBG OAX 109.470 3.000
DRJ CBG CAO HAO1 109.470 3.000
DRJ CBG CAO HAO2 109.470 3.000
DRJ CBG CAO CAB 111.000 3.000
DRJ HAO1 CAO HAO2 107.900 3.000
DRJ HAO1 CAO CAB 109.470 3.000
DRJ HAO2 CAO CAB 109.470 3.000
DRJ CAO CAB HAB3 109.470 3.000
DRJ CAO CAB HAB2 109.470 3.000
DRJ CAO CAB HAB1 109.470 3.000
DRJ HAB3 CAB HAB2 109.470 3.000
DRJ HAB3 CAB HAB1 109.470 3.000
DRJ HAB2 CAB HAB1 109.470 3.000
DRJ CBG CAC HAC3 109.470 3.000
DRJ CBG CAC HAC2 109.470 3.000
DRJ CBG CAC HAC1 109.470 3.000
DRJ HAC3 CAC HAC2 109.470 3.000
DRJ HAC3 CAC HAC1 109.470 3.000
DRJ HAC2 CAC HAC1 109.470 3.000
DRJ CBG OAX CBB 120.000 3.000
DRJ OAX CBB CAJ 120.000 3.000
DRJ OAX CBB CAK 120.000 3.000
DRJ CAJ CBB CAK 120.000 3.000
DRJ CBB CAJ HAJ 120.000 3.000
DRJ CBB CAJ CAH 120.000 3.000
DRJ HAJ CAJ CAH 120.000 3.000
DRJ CAJ CAH HAH 120.000 3.000
DRJ CAJ CAH CBA 120.000 3.000
DRJ HAH CAH CBA 120.000 3.000
DRJ CAH CBA CAI 120.000 3.000
DRJ CAH CBA CAT 120.000 3.000
DRJ CAI CBA CAT 120.000 3.000
DRJ CBA CAI HAI 120.000 3.000
DRJ CBA CAI CAK 120.000 3.000
DRJ HAI CAI CAK 120.000 3.000
DRJ CAI CAK HAK 120.000 3.000
DRJ CAI CAK CBB 120.000 3.000
DRJ HAK CAK CBB 120.000 3.000
DRJ CBA CAT HAT1 109.470 3.000
DRJ CBA CAT HAT2 109.470 3.000
DRJ CBA CAT CAV 109.470 3.000
DRJ HAT1 CAT HAT2 107.900 3.000
DRJ HAT1 CAT CAV 109.470 3.000
DRJ HAT2 CAT CAV 109.470 3.000
DRJ CAT CAV HAV1 109.470 3.000
DRJ CAT CAV HAV2 109.470 3.000
DRJ CAT CAV NBF 105.000 3.000
DRJ HAV1 CAV HAV2 107.900 3.000
DRJ HAV1 CAV NBF 109.470 3.000
DRJ HAV2 CAV NBF 109.470 3.000
DRJ CAV NBF CBC 120.000 3.000
DRJ CAV NBF CAU 120.000 3.000
DRJ CBC NBF CAU 120.000 3.000
DRJ NBF CBC NAW 108.000 3.000
DRJ NBF CBC OAY 108.000 3.000
DRJ NAW CBC OAY 108.000 3.000
DRJ CBC NAW CBD 108.000 3.000
DRJ NAW CBD CAL 132.000 3.000
DRJ NAW CBD CBE 108.000 3.000
DRJ CAL CBD CBE 120.000 3.000
DRJ CBD CAL HAL 120.000 3.000
DRJ CBD CAL CAF 120.000 3.000
DRJ HAL CAL CAF 120.000 3.000
DRJ CAL CAF HAF 120.000 3.000
DRJ CAL CAF CAG 120.000 3.000
DRJ HAF CAF CAG 120.000 3.000
DRJ CAF CAG HAG 120.000 3.000
DRJ CAF CAG CAM 120.000 3.000
DRJ HAG CAG CAM 120.000 3.000
DRJ CAG CAM HAM 120.000 3.000
DRJ CAG CAM CBE 120.000 3.000
DRJ HAM CAM CBE 120.000 3.000
DRJ CBD CBE OAY 120.000 3.000
DRJ CBD CBE CAM 120.000 3.000
DRJ OAY CBE CAM 120.000 3.000
DRJ CBE OAY CBC 120.000 3.000
DRJ NBF CAU HAU1 109.470 3.000
DRJ NBF CAU HAU2 109.470 3.000
DRJ NBF CAU CAS 105.000 3.000
DRJ HAU1 CAU HAU2 107.900 3.000
DRJ HAU1 CAU CAS 109.470 3.000
DRJ HAU2 CAU CAS 109.470 3.000
DRJ CAU CAS HAS1 109.470 3.000
DRJ CAU CAS HAS2 109.470 3.000
DRJ CAU CAS CAR 111.000 3.000
DRJ HAS1 CAS HAS2 107.900 3.000
DRJ HAS1 CAS CAR 109.470 3.000
DRJ HAS2 CAS CAR 109.470 3.000
DRJ CAS CAR HAR1 109.470 3.000
DRJ CAS CAR HAR2 109.470 3.000
DRJ CAS CAR CAQ 111.000 3.000
DRJ HAR1 CAR HAR2 107.900 3.000
DRJ HAR1 CAR CAQ 109.470 3.000
DRJ HAR2 CAR CAQ 109.470 3.000
DRJ CAR CAQ HAQ1 109.470 3.000
DRJ CAR CAQ HAQ2 109.470 3.000
DRJ CAR CAQ CAP 111.000 3.000
DRJ HAQ1 CAQ HAQ2 107.900 3.000
DRJ HAQ1 CAQ CAP 109.470 3.000
DRJ HAQ2 CAQ CAP 109.470 3.000
DRJ CAQ CAP HAP1 109.470 3.000
DRJ CAQ CAP HAP2 109.470 3.000
DRJ CAQ CAP CAN 111.000 3.000
DRJ HAP1 CAP HAP2 107.900 3.000
DRJ HAP1 CAP CAN 109.470 3.000
DRJ HAP2 CAP CAN 109.470 3.000
DRJ CAP CAN HAN1 109.470 3.000
DRJ CAP CAN HAN2 109.470 3.000
DRJ CAP CAN CAA 111.000 3.000
DRJ HAN1 CAN HAN2 107.900 3.000
DRJ HAN1 CAN CAA 109.470 3.000
DRJ HAN2 CAN CAA 109.470 3.000
DRJ CAN CAA HAA3 109.470 3.000
DRJ CAN CAA HAA2 109.470 3.000
DRJ CAN CAA HAA1 109.470 3.000
DRJ HAA3 CAA HAA2 109.470 3.000
DRJ HAA3 CAA HAA1 109.470 3.000
DRJ 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
DRJ var_1 OAD CAZ CBG OAX -117.033 20.000 1
DRJ var_2 CAZ CBG CAO CAB -179.618 20.000 1
DRJ var_3 CBG CAO CAB HAB1 -177.461 20.000 3
DRJ var_4 CAZ CBG CAC HAC1 -47.013 20.000 1
DRJ var_5 CAZ CBG OAX CBB 60.037 20.000 1
DRJ var_6 CBG OAX CBB CAJ -90.111 20.000 1
DRJ CONST_1 OAX CBB CAK CAI 180.000 0.000 0
DRJ CONST_2 OAX CBB CAJ CAH 180.000 0.000 0
DRJ CONST_3 CBB CAJ CAH CBA 0.000 0.000 0
DRJ CONST_4 CAJ CAH CBA CAT 180.000 0.000 0
DRJ CONST_5 CAH CBA CAI CAK 0.000 0.000 0
DRJ CONST_6 CBA CAI CAK CBB 0.000 0.000 0
DRJ var_7 CAH CBA CAT CAV 89.984 20.000 2
DRJ var_8 CBA CAT CAV NBF 61.131 20.000 3
DRJ var_9 CAT CAV NBF CAU -98.689 20.000 1
DRJ var_10 CAV NBF CBC NAW 0.011 20.000 1
DRJ CONST_7 NBF CBC OAY CBE 180.000 0.000 0
DRJ CONST_8 NBF CBC NAW CBD 180.000 0.000 0
DRJ CONST_9 CBC NAW CBD CBE 0.000 0.000 0
DRJ CONST_10 NAW CBD CAL CAF 180.000 0.000 0
DRJ CONST_11 CBD CAL CAF CAG 0.000 0.000 0
DRJ CONST_12 CAL CAF CAG CAM 0.000 0.000 0
DRJ CONST_13 CAF CAG CAM CBE 0.000 0.000 0
DRJ CONST_14 NAW CBD CBE OAY 0.000 0.000 0
DRJ CONST_15 CBD CBE CAM CAG 0.000 0.000 0
DRJ CONST_16 CBD CBE OAY CBC 0.000 0.000 0
DRJ var_11 CAV NBF CAU CAS -99.576 20.000 1
DRJ var_12 NBF CAU CAS CAR 179.631 20.000 3
DRJ var_13 CAU CAS CAR CAQ 178.579 20.000 3
DRJ var_14 CAS CAR CAQ CAP 176.942 20.000 3
DRJ var_15 CAR CAQ CAP CAN 179.520 20.000 3
DRJ var_16 CAQ CAP CAN CAA -178.651 20.000 3
DRJ var_17 CAP CAN CAA HAA1 -60.397 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
DRJ chir_01 CBG CAO CAZ CAC 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
DRJ plan-1 CAZ 0.020
DRJ plan-1 CBG 0.020
DRJ plan-1 OAE 0.020
DRJ plan-1 OAD 0.020
DRJ plan-2 CBB 0.020
DRJ plan-2 OAX 0.020
DRJ plan-2 CAK 0.020
DRJ plan-2 CAJ 0.020
DRJ plan-2 CAI 0.020
DRJ plan-2 CAH 0.020
DRJ plan-2 CBA 0.020
DRJ plan-2 HAK 0.020
DRJ plan-2 HAI 0.020
DRJ plan-2 HAJ 0.020
DRJ plan-2 HAH 0.020
DRJ plan-2 CAT 0.020
DRJ plan-3 NBF 0.020
DRJ plan-3 CAV 0.020
DRJ plan-3 CAU 0.020
DRJ plan-3 CBC 0.020
DRJ plan-4 CBC 0.020
DRJ plan-4 NBF 0.020
DRJ plan-4 OAY 0.020
DRJ plan-4 NAW 0.020
DRJ plan-4 CBD 0.020
DRJ plan-4 CBE 0.020
DRJ plan-4 CAM 0.020
DRJ plan-4 CAG 0.020
DRJ plan-4 CAF 0.020
DRJ plan-4 CAL 0.020
DRJ plan-4 HAM 0.020
DRJ plan-4 HAG 0.020
DRJ plan-4 HAF 0.020
DRJ plan-4 HAL 0.020
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