# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0001
_audit_block_doi                 10.5517/cc13w1np
_database_code_depnum_ccdc_archive 'CCDC 1038892'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CC07916K 2016
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_symmetry_Int_Tables_number      173
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -y,x-y,z
4 -x+y,-x,z
5 x-y,x,1/2+z
6 y,-x+y,1/2+z
_cell_length_a                   33.922
_cell_length_b                   33.922
_cell_length_c                   37.979
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     37847.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OAF1 O -0.553475 0.275792 0.864177
CAJ2 C -0.531947 0.268439 0.841454
NAH3 N -0.547001 0.258023 0.808305
CAL4 C -0.58915 0.254143 0.795666
CAC5 C -0.579387 0.281511 0.761727
CAD6 C -0.622824 0.20407 0.788715
NAI7 N -0.491774 0.270312 0.847905
CAM8 C -0.468529 0.28066 0.881976
CAE9 C -0.423848 0.326512 0.880133
CAG10 C -0.460987 0.240561 0.889454
CAK11 C -0.504362 0.194845 0.882977
CAB12 C -0.493708 0.157843 0.872339
CAA13 C -0.53586 0.179663 0.914757
OAD14 O -0.463011 0.565438 0.966917
CAJ15 C -0.45321 0.54607 0.943114
OAE16 O -0.421728 0.565404 0.920813
CAF17 C -0.48171 0.494023 0.941903
CAG18 C -0.465413 0.475028 0.912308
CAK19 C -0.482955 0.424615 0.919496
CAA20 C -0.536168 0.396838 0.917916
NAH21 N -0.466341 0.405076 0.89285
CAI22 C -0.449843 0.37764 0.901302
OAC23 O -0.445754 0.369368 0.932319
NAB24 N -0.437334 0.36062 0.874683
NAB25 N -0.769836 0.10726 0.94501
CAE26 C -0.742739 0.154439 0.957675
CAF27 C -0.699964 0.161928 0.976869
CAG28 C -0.658808 0.205976 0.96402
CAH29 C -0.614842 0.205295 0.97242
CAK30 C -0.575548 0.254109 0.978633
CAA31 C -0.530538 0.254041 0.988955
NAI32 N -0.567175 0.282294 0.946748
CAJ33 C -0.558335 0.325797 0.94817
OAD34 O -0.558182 0.344144 0.976185
NAC35 N -0.54991 0.348365 0.917969
CAA36 C -0.308667 0.438367 1.06829
CAI37 C -0.359867 0.405008 1.06547
CAB38 C -0.377434 0.38084 1.10104
CAF39 C -0.384045 0.431763 1.0546
CAJ40 C -0.436164 0.400753 1.05141
CAC41 C -0.458296 0.431423 1.04741
NAG42 N -0.449447 0.36947 1.0206
CAH43 C -0.482602 0.32515 1.02176
OAE44 O -0.502631 0.307143 1.04946
NAD45 N -0.492613 0.301356 0.991772
CAG46 C -0.722755 0.312794 1.07634
CAG47 C -0.726647 0.303773 1.09857
CAM48 C -0.761845 0.285732 1.0952
CAM49 C -0.766816 0.268065 1.1125
IAE1 I -0.786182 0.317593 1.12874
IAE2 I -0.795129 0.27535 1.15981
CAO50 C -0.783396 0.23862 1.09096
CAO51 C -0.787847 0.227183 1.09464
OAD52 O -0.822152 0.211695 1.10947
OAD53 O -0.827096 0.19202 1.10791
CAN54 C -0.766487 0.218196 1.06831
CAN55 C -0.770822 0.220375 1.06381
IAF3 I -0.799208 0.14627 1.06181
IAF4 I -0.805122 0.157435 1.03888
CAH56 C -0.726895 0.246382 1.04959
CAH57 C -0.730931 0.255879 1.04983
CAL58 C -0.705546 0.293561 1.05354
CAL59 C -0.708561 0.297612 1.06721
CAI60 C -0.662905 0.324129 1.03416
CAI61 C -0.665097 0.336077 1.05173
CAP62 C -0.62373 0.333558 1.05849
CAP63 C -0.623198 0.337098 1.06834
CAA64 C -0.631979 0.286991 1.07234
CAA65 C -0.632185 0.287876 1.07342
NAJ66 N -0.580799 0.355922 1.03903
NAJ67 N -0.582819 0.360313 1.04549
CAK68 C -0.541169 0.38489 1.05436
CAK69 C -0.540732 0.386354 1.05876
OAC70 O -0.539195 0.395443 1.08564
OAC71 O -0.534703 0.394285 1.09056
NAB72 N -0.504265 0.402217 1.0339
NAB73 N -0.505866 0.403851 1.03595
CAA74 C -0.48596 0.209244 1.17795
CAI75 C -0.516505 0.227217 1.16489
CAB76 C -0.559205 0.208087 1.18838
CAF77 C -0.489647 0.2794 1.1661
CAJ78 C -0.520693 0.29979 1.16147
CAC79 C -0.493247 0.35085 1.17124
NAG80 N -0.536543 0.295978 1.12474
CAH81 C -0.577141 0.29237 1.1171
OAE82 O -0.602603 0.290736 1.14083
NAD83 N -0.589046 0.290021 1.08311
OAD84 O -0.501093 0.563975 1.20731
CAJ85 C -0.529748 0.540623 1.18467
OAE86 O -0.552081 0.552912 1.16616
CAF87 C -0.538385 0.492457 1.17922
CAG88 C -0.589453 0.459302 1.17687
CAK89 C -0.599537 0.41042 1.18264
CAA90 C -0.647157 0.377912 1.16731
NAH91 N -0.565572 0.402353 1.16434
CAI92 C -0.545018 0.380908 1.17903
OAC93 O -0.551981 0.367394 1.20984
NAB94 N -0.516136 0.375291 1.15863
NAB95 N -0.860896 0.0623953 1.14944
CAE96 C -0.838525 0.108315 1.16555
CAF97 C -0.788328 0.124518 1.1725
CAG98 C -0.765431 0.17037 1.19162
CAH99 C -0.717535 0.181263 1.20233
CAK100 C -0.690741 0.229191 1.21721
CAA102 C -0.648583 0.23474 1.23783
NAI102 N -0.67377 0.262721 1.18864
CAJ103 C -0.671447 0.30333 1.19177
OAD104 O -0.685934 0.31327 1.21816
NAC105 N -0.653186 0.332367 1.16508
CAA106 C -0.491616 0.412599 1.36087
CAI107 C -0.538168 0.377333 1.34602
CAB108 C -0.566806 0.34588 1.3759
CAF109 C -0.561823 0.401774 1.32995
CAJ110 C -0.60843 0.367224 1.31416
CAC111 C -0.63491 0.391971 1.30297
NAG112 N -0.602466 0.344485 1.28317
CAH113 C -0.628399 0.29928 1.27735
OAE114 O -0.65853 0.274158 1.2982
NAD115 N -0.620281 0.282736 1.24804
CAA116 C -0.827939 0.263912 1.26816
CAG117 C -0.789044 0.262993 1.28717
CAB118 C -0.790936 0.216937 1.28117
NAE119 N -0.744519 0.299688 1.27445
CAF120 C -0.71225 0.329677 1.29604
OAD121 O -0.71831 0.329643 1.32816
NAC122 N -0.673343 0.36062 1.28138
CAA123 C -0.599769 0.223473 1.40829
CAM124 C -0.64859 0.201415 1.39454
CAB125 C -0.678431 0.157061 1.41447
CAH126 C -0.66592 0.234025 1.40099
CAN127 C -0.715353 0.213397 1.38988
NAJ128 N -0.716908 0.220545 1.35202
CAL129 C -0.755168 0.212239 1.33567
OAF130 O -0.79159 0.197058 1.35199
NAD131 N -0.752579 0.220307 1.30107
CAG132 C -0.735215 0.239233 1.40934
NAI133 N -0.7136 0.286651 1.39588
CAK134 C -0.681852 0.322495 1.41411
OAE135 O -0.669646 0.3179 1.44352
NAC136 N -0.663778 0.363241 1.39899
O20 O -0.819829 0.0751944 1.04314
OAF137 O -0.540623 0.163358 1.63907
CAJ138 C -0.519705 0.193756 1.66084
NAH139 N -0.527116 0.186539 1.69563
CAL140 C -0.559759 0.142832 1.71142
CAC141 C -0.542635 0.1397 1.74789
CAD142 C -0.606648 0.138611 1.71377
NAI143 N -0.488095 0.23634 1.65121
CAM144 C -0.475296 0.2505 1.61456
CAE145 C -0.430476 0.251113 1.60652
CAG146 C -0.471648 0.297476 1.61055
CAK147 C -0.512237 0.299722 1.6268
CAB148 C -0.501402 0.348808 1.63167
CAA149 C -0.555787 0.273409 1.60539
OAD150 O -0.464036 -0.0333252 1.54223
CAJ151 C -0.446852 0.00558256 1.555
OAE152 O -0.410394 0.025496 1.57214
CAF153 C -0.47197 0.031521 1.54836
CAG154 C -0.464866 0.0625315 1.57925
CAK155 C -0.484756 0.092793 1.57082
CAA156 C -0.538297 0.0651866 1.57382
NAH157 N -0.467266 0.130543 1.59618
CAI158 C -0.454446 0.1734 1.5867
OAC159 O -0.455194 0.183578 1.5556
NAB160 N -0.440297 0.20441 1.61242
NAB161 N -0.775974 0.127412 1.54083
CAE162 C -0.737401 0.118834 1.53862
CAF163 C -0.694225 0.160907 1.52543
CAG164 C -0.659074 0.147666 1.51305
CAH165 C -0.611068 0.185722 1.52303
CAK166 C -0.576199 0.170915 1.51503
CAA167 C -0.529586 0.213907 1.50537
NAI168 N -0.570266 0.148585 1.54639
CAJ169 C -0.560091 0.114987 1.54431
OAD170 O -0.555921 0.100452 1.51592
NAC171 N -0.554573 0.0981373 1.57417
CAA172 C -0.311729 0.249888 1.42767
CAI173 C -0.36268 0.231234 1.4324
CAB174 C -0.38176 0.23971 1.39844
CAF175 C -0.385656 0.179799 1.4413
CAJ176 C -0.437924 0.157333 1.44431
CAC177 C -0.459833 0.104435 1.44849
NAG178 N -0.451502 0.175102 1.4748
CAH179 C -0.483379 0.187935 1.47285
OAE280 O -0.502027 0.187016 1.44462
NAD281 N -0.493677 0.201653 1.50278
CAG182 C -0.72422 -0.0313849 1.4041
CAG183 C -0.726962 -0.028083 1.39038
CAM184 C -0.762195 -0.03741 1.38572
CAM185 C -0.767514 -0.0316572 1.37774
IAE186 I -0.786389 -0.0826151 1.34304
IAE187 I -0.795207 -0.0611018 1.32777
CAO188 C -0.782969 -0.0128671 1.39617
CAO189 C -0.789281 -0.0151138 1.39875
OAD190 O -0.820307 -0.0186199 1.37827
OAD191 O -0.828833 -0.0182795 1.3872
CAN192 C -0.767018 0.0173264 1.42437
CAN193 C -0.772689 0.00439116 1.43122
IAF194 I -0.799504 0.0540555 1.43949
IAF195 I -0.80775 0.0277766 1.46095
CAH196 C -0.728877 0.022977 1.44262
CAH197 C -0.732597 0.00793132 1.44373
CAL198 C -0.707719 -0.00156584 1.43254
CAL199 C -0.709288 -0.0078292 1.42332
CAI200 C -0.666289 0.0047656 1.45173
CAI201 C -0.665613 -0.00384652 1.43759
CAP202 C -0.624459 0.0414948 1.4324
CAP203 C -0.623215 0.0402693 1.42477
CAA204 C -0.632384 0.0818322 1.42482
CAA205 C -0.632479 0.0806408 1.42374
NAJ206 N -0.583062 0.057902 1.454
NAJ207 N -0.583904 0.0539194 1.44841
CAK208 C -0.542007 0.0709734 1.43957
CAK209 C -0.541229 0.0707011 1.43591
OAC210 O -0.537637 0.0682162 1.40763
OAC211 O -0.533721 0.0729818 1.40407
NAB212 N -0.506443 0.0865637 1.46131
NAB213 N -0.507566 0.0843171 1.45934
CAA214 C -0.49342 0.30316 1.31218
CAI215 C -0.520551 0.257036 1.33048
CAB216 C -0.565871 0.228715 1.311
CAF217 C -0.491999 0.233072 1.33069
CAJ218 C -0.521588 0.181263 1.33567
CAC219 C -0.492875 0.158388 1.3259
NAG220 N -0.537317 0.169145 1.37237
CAH221 C -0.577738 0.131871 1.38003
OAE222 O -0.60307 0.107975 1.35623
NAD223 N -0.589698 0.122101 1.41416
OAD224 O -0.52238 -0.0868701 1.275
CAJ225 C -0.553628 -0.0868701 1.29222
OAE226 O -0.58374 -0.119855 1.30947
CAF227 C -0.555907 -0.0427883 1.29167
CAG228 C -0.590982 -0.0466688 1.31845
CAK229 C -0.600289 -0.00738668 1.31395
CAA230 C -0.646574 -0.0210708 1.33175
NAH231 N -0.563923 0.03404 1.33143
CAI232 C -0.545132 0.0766921 1.3179
OAC233 O -0.556405 0.084215 1.28893
NAB234 N -0.51315 0.110528 1.33725
NAB235 N -0.852145 0.0992947 1.33564
CAE236 C -0.825715 0.0861212 1.31258
CAF237 C -0.779027 0.101201 1.32845
CAG238 C -0.758942 0.0745136 1.31113
CAH239 C -0.712617 0.108145 1.29604
CAK240 C -0.690616 0.0829895 1.27993
CAA241 C -0.649867 0.116791 1.25631
NAI242 N -0.671796 0.0673311 1.30768
CAJ243 C -0.672376 0.0274362 1.30623
OAD244 O -0.692103 -0.00057868 1.28238
NAC245 N -0.651523 0.0190284 1.33219
CAA246 C -0.484017 0.0914995 1.14715
CAI247 C -0.531644 0.0830916 1.15626
CAB248 C -0.552447 0.0922484 1.12332
CAF249 C -0.561137 0.0335975 1.16874
CAJ250 C -0.607563 0.0244067 1.18235
CAC251 C -0.637406 -0.0267895 1.19293
NAG252 N -0.601997 0.0529322 1.21302
CAH253 C -0.628075 0.0722329 1.21795
OAE254 O -0.657086 0.0673311 1.19617
NAD255 N -0.621274 0.0967417 1.24728
CAA256 C -0.833198 -0.0909208 1.21905
CAG257 C -0.792498 -0.0494942 1.20268
CAB258 C -0.793313 -0.00490176 1.21055
NAE259 N -0.748802 -0.0429925 1.21645
CAF260 C -0.715403 -0.0405757 1.19609
OAD261 O -0.719812 -0.0463284 1.16384
NAC262 N -0.677175 -0.0327465 1.21247
CAA263 C -0.608833 0.179697 1.08867
CAM264 C -0.654955 0.148653 1.10631
CAB265 C -0.685228 0.170234 1.10423
CAH267 C -0.677351 0.104333 1.08653
CAN268 C -0.724702 0.0716542 1.1007
NAJ269 N -0.72262 0.0620209 1.1379
CAL270 C -0.760438 0.036559 1.15639
OAF271 O -0.798726 0.0218877 1.14304
NAD272 N -0.755235 0.0286276 1.18988
CAG273 C -0.741776 0.0262448 1.081
NAI274 N -0.720039 0.00132756 1.09662
CAK275 C -0.683834 0.00139564 1.08198
OAE276 O -0.666808 0.0218877 1.05425
NAC277 N -0.666688 -0.0212069 1.09883
CAA278 C -0.537701 0.3436 1.51292
CAD279 C -0.584851 0.33526 1.50181
CAB280 C -0.620438 0.285017 1.50681
OAC281 O -0.583828 0.347446 1.46561
O1 O -0.724915 0.277698 1.49731
O2 O -0.835754 0.13296 1.43822
O3 O -0.817857 0.228715 1.49778
O4 O -0.783113 0.337881 1.37727
O5 O -0.84458 0.238178 1.38064
O6 O -0.779225 0.149504 1.61087
O7 O -0.800914 -0.122748 1.12879
O8 O -0.627293 -0.210912 1.30278
O9 O -0.855029 0.0551448 1.56866
O10 O -0.875512 0.0699522 0.981029
O11 O -0.574587 0.0845213 1.01871
O12 O -0.458002 0.253428 0.76902
O13 O -0.611188 0.600193 1.2046
O14 O -0.776998 0.177246 1.4843
O15 O -0.94402 0.107158 1.36984
O16 O -0.623646 0.153078 1.62109
O17 O -0.879659 0.0291723 1.24006
O18 O -0.914079 0.0429925 1.38783
O19 O -0.899225 -0.0659695 1.31676

#END
_chemical_name_systematic        H1-I2
#HEADER    ----                                    29-OCT-14   xxxx              
#COMPND    H1-I2                                                                   
#REMARK   3
#REMARK   3 REFINEMENT.
#REMARK   3   PROGRAM     : REFMAC 5.8.0073  
#REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK   3
#REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK   3
#REMARK   3  DATA USED IN REFINEMENT.
#REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.64
#REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :  29.38
#REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK   3   COMPLETENESS FOR RANGE        (%) :  99.71
#REMARK   3   NUMBER OF REFLECTIONS             :    2963
#REMARK   3
#REMARK   3  FIT TO DATA USED IN REFINEMENT.
#REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK   3   R VALUE     (WORKING + TEST SET) : 0.18492
#REMARK   3   R VALUE            (WORKING SET) :  0.18219
#REMARK   3   FREE R VALUE                     :  0.25560
#REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  4.5
#REMARK   3   FREE R VALUE TEST SET COUNT      :   141
#REMARK   3
#REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK   3   TOTAL NUMBER OF BINS USED           :      20
#REMARK   3   BIN RESOLUTION RANGE HIGH           :    1.638
#REMARK   3   BIN RESOLUTION RANGE LOW            :    1.681
#REMARK   3   REFLECTION IN BIN     (WORKING SET) :      217
#REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) :    97.89
#REMARK   3   BIN R VALUE           (WORKING SET) :    0.300
#REMARK   3   BIN FREE R VALUE SET COUNT          :       15
#REMARK   3   BIN FREE R VALUE                    :    0.330
#REMARK   3
#REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK   3   ALL ATOMS                :      304
#REMARK   3
#REMARK   3  B VALUES.
#REMARK   3   FROM WILSON PLOT           (A**2) : NULL
#REMARK   3   MEAN B VALUE      (OVERALL, A**2) :  17.370
#REMARK   3   OVERALL ANISOTROPIC B VALUE.
#REMARK   3    B11 (A**2) :    -4.73
#REMARK   3    B22 (A**2) :    -4.73
#REMARK   3    B33 (A**2) :     9.47
#REMARK   3    B12 (A**2) :    -0.00
#REMARK   3    B13 (A**2) :    -0.00
#REMARK   3    B23 (A**2) :    -0.00
#REMARK   3
#REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK   3   ESU BASED ON R VALUE                            (A):   0.027
#REMARK   3   ESU BASED ON FREE R VALUE                       (A):   0.029
#REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.070
#REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):   2.276
#REMARK   3
#REMARK   3 CORRELATION COEFFICIENTS.
#REMARK   3   CORRELATION COEFFICIENT FO-FC      :   0.965
#REMARK   3   CORRELATION COEFFICIENT FO-FC FREE :   0.928
#REMARK   3
#REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   287 ; 0.013 ; 0.022
#REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   371 ; 1.876 ; 2.749
#REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    37 ; 0.056 ; 0.200
#REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   332 ; 0.026 ; 0.028
#REMARK   3
#REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   287 ; 0.889 ; 1.663
#REMARK   3   LONG RANGE B REFINED ATOMS (A**2)    :   435 ; 3.283 ;17.639
#REMARK   3
#REMARK   3  NCS RESTRAINTS STATISTICS
#REMARK   3   NUMBER OF NCS GROUPS : NULL
#REMARK   3
#REMARK   3  TWIN DETAILS
#REMARK   3   NUMBER OF TWIN DOMAINS  :    2
#REMARK   3      TWIN DOMAIN   :    1
#REMARK   3      TWIN OPERATOR :  H,  K,  L
#REMARK   3      TWIN FRACTION : 0.500
#REMARK   3      TWIN DOMAIN   :    2
#REMARK   3      TWIN OPERATOR :  K,  H, -L
#REMARK   3      TWIN FRACTION : 0.500
#REMARK   3
#REMARK   3
#REMARK   3  TLS DETAILS
#REMARK   3   NUMBER OF TLS GROUPS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  BULK SOLVENT MODELLING.
#REMARK   3   METHOD USED :  MASK
#REMARK   3   PARAMETERS FOR MASK CALCULATION
#REMARK   3   VDW PROBE RADIUS   :   1.20
#REMARK   3   ION PROBE RADIUS   :   0.80
#REMARK   3   SHRINKAGE RADIUS   :   0.80
#REMARK   3
#REMARK   3  OTHER REFINEMENT REMARKS:
#REMARK   3  HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
#REMARK   3  U VALUES      : REFINED INDIVIDUALLY
#REMARK   3
#LINKR        CAE ULN A   1                 NAB URG A   2                ULN-URG
#LINKR        CAA URG A   2                 NAC URK A   3                URG-URK
#LINKR        CAA URK A   3                 NAD URL A   4                URK-URL
#LINKR        CAC URL A   6                 NAB URG A   7                URL-URG
#LINKR        CAA URG A   7                 NAC URK A   8                URG-URK
#LINKR        CAA URK A   8                 NAD URL A   9                URK-URL
#LINKR        CAC URL A   9                 NAC URA A  10                URL-URA
#LINKR        CAB URA A  10                 NAD ULC A  11                URA-ULC
#LINKR        CAC URL A   4                 NAB UIY A   5                URL-UIY
#LINKR        CAA UIY A   5                 NAD URL A   6                UIY-URL
#LINKR        CAE ULN B   1                 NAB URG B   2                ULN-URG
#LINKR        CAA URG B   2                 NAC URK B   3                URG-URK
#LINKR        CAA URK B   3                 NAD URL B   4                URK-URL
#LINKR        CAC URL B   6                 NAB URG B   7                URL-URG
#LINKR        CAA URG B   7                 NAC URK B   8                URG-URK
#LINKR        CAA URK B   8                 NAD URL B   9                URK-URL
#LINKR        CAC URL B   9                 NAC URA B  10                URL-URA
#LINKR        CAB URA B  10                 NAD ULC B  11                URA-ULC
#LINKR        CAC URL B   4                 NAB UIY B   5                URL-UIY
#LINKR        CAA UIY B   5                 NAD URL B   6                UIY-URL
#CRYST1   33.922   33.922   37.979  90.00  90.00 120.00 P 63                     
#SCALE1      0.029479  0.017020  0.000000        0.00000                         
#SCALE2     -0.000000  0.034040  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.026330        0.00000                         
#HETATM    1  OAF ULN A   1     -23.453   8.102  32.821  1.00 22.76           O
#HETATM    2  CAJ ULN A   1     -22.598   7.886  31.958  1.00 24.47           C
#HETATM    3  NAH ULN A   1     -22.932   7.580  30.699  1.00 25.22           N
#HETATM    4  CAL ULN A   1     -24.296   7.466  30.219  1.00 25.55           C
#HETATM    5  CAC ULN A   1     -24.429   8.270  28.930  1.00 26.06           C
#HETATM    6  CAD ULN A   1     -24.589   5.995  29.955  1.00 25.46           C
#HETATM    7  NAI ULN A   1     -21.267   7.941  32.203  1.00 24.18           N
#HETATM    8  CAM ULN A   1     -20.654   8.245  33.497  1.00 23.37           C
#HETATM    9  CAE ULN A   1     -19.916   9.592  33.427  1.00 22.57           C
#HETATM   10  CAG ULN A   1     -19.718   7.067  33.781  1.00 24.43           C
#HETATM   11  CAK ULN A   1     -20.414   5.724  33.535  1.00 25.07           C
#HETATM   12  CAB ULN A   1     -19.425   4.637  33.131  1.00 25.22           C
#HETATM   13  CAA ULN A   1     -21.225   5.278  34.742  1.00 25.75           C
#HETATM   14  OAD URG A   2     -25.297  16.611  36.723  1.00 17.10           O
#HETATM   15  CAJ URG A   2     -24.636  16.042  35.819  1.00 17.51           C
#HETATM   16  OAE URG A   2     -23.896  16.610  34.972  1.00 18.00           O
#HETATM   17  CAF URG A   2     -24.720  14.513  35.773  1.00 17.29           C
#HETATM   18  CAG URG A   2     -23.845  13.955  34.649  1.00 17.25           C
#HETATM   19  CAK URG A   2     -23.585  12.474  34.922  1.00 17.11           C
#HETATM   20  CAA URG A   2     -24.919  11.658  34.862  1.00 16.02           C
#HETATM   21  NAH URG A   2     -22.690  11.900  33.910  1.00 18.38           N
#HETATM   22  CAI URG A   2     -21.665  11.094  34.231  1.00 20.08           C
#HETATM   23  OAC URG A   2     -21.386  10.851  35.409  1.00 20.05           O
#HETATM   24  NAB URG A   2     -20.952  10.594  33.220  1.00 21.20           N
#HETATM   25  NAB URK A   3     -27.934   3.151  35.891  1.00 17.14           N
#HETATM   26  CAE URK A   3     -27.815   4.537  36.372  1.00 16.16           C
#HETATM   27  CAF URK A   3     -26.491   4.757  37.101  1.00 16.02           C
#HETATM   28  CAG URK A   3     -25.842   6.051  36.613  1.00 15.22           C
#HETATM   29  CAH URK A   3     -24.339   6.031  36.932  1.00 14.59           C
#HETATM   30  CAK URK A   3     -23.834   7.465  37.168  1.00 14.37           C
#HETATM   31  CAA URK A   3     -22.306   7.463  37.560  1.00 13.67           C
#HETATM   32  NAI URK A   3     -24.028   8.293  35.957  1.00 14.39           N
#HETATM   33  CAJ URK A   3     -24.466   9.571  36.011  1.00 14.72           C
#HETATM   34  OAD URK A   3     -24.772  10.110  37.075  1.00 14.35           O
#HETATM   35  NAC URK A   3     -24.563  10.234  34.864  1.00 15.26           N
#HETATM   36  CAA URL A   4     -17.906  12.878  40.573  1.00 12.50           C
#HETATM   37  CAI URL A   4     -19.077  11.898  40.466  1.00 12.64           C
#HETATM   38  CAB URL A   4     -19.263  11.188  41.817  1.00 12.35           C
#HETATM   39  CAF URL A   4     -20.351  12.684  40.053  1.00 12.67           C
#HETATM   40  CAJ URL A   4     -21.593  11.773  39.932  1.00 13.02           C
#HETATM   41  CAC URL A   4     -22.864  12.674  39.780  1.00 13.68           C
#HETATM   42  NAG URL A   4     -21.513  10.854  38.762  1.00 12.72           N
#HETATM   43  CAH URL A   4     -21.886   9.552  38.806  1.00 12.88           C
#HETATM   44  OAE URL A   4     -22.260   9.023  39.858  1.00 12.71           O
#HETATM   45  NAD URL A   4     -21.822   8.853  37.667  1.00 12.97           N
#HETATM   46  CAGAUIY A   5     -29.823   9.189  40.879  0.50 23.49           C
#HETATM   47  CAGBUIY A   5     -29.802   8.924  41.723  0.50 17.09           C
#HETATM   48  CAMAUIY A   5     -30.690   8.394  41.595  0.50 25.05           C
#HETATM   49  CAMBUIY A   5     -30.559   7.875  42.252  0.50 17.54           C
#HETATM   50  IAEAUIY A   5     -32.056   9.330  42.869  0.50 30.82           I
#HETATM   51  IAEBUIY A   5     -31.643   8.089  44.049  0.50 18.34           I
#HETATM   52  CAOAUIY A   5     -30.622   7.010  41.434  0.50 24.86           C
#HETATM   53  CAOBUIY A   5     -30.579   6.674  41.574  0.50 18.06           C
#HETATM   54  OADAUIY A   5     -31.480   6.219  42.137  0.50 24.99           O
#HETATM   55  OADBUIY A   5     -31.314   5.641  42.078  0.50 17.84           O
#HETATM   56  CANAUIY A   5     -29.702   6.410  40.574  0.50 24.19           C
#HETATM   57  CANBUIY A   5     -29.886   6.474  40.403  0.50 18.44           C
#HETATM   58  IAFAUIY A   5     -29.592   4.297  40.327  0.50 26.46           I
#HETATM   59  IAFBUIY A   5     -29.982   4.625  39.456  0.50 22.20           I
#HETATM   60  CAHAUIY A   5     -28.837   7.238  39.863  0.50 23.21           C
#HETATM   61  CAHBUIY A   5     -29.135   7.517  39.872  0.50 17.91           C
#HETATM   62  CALAUIY A   5     -28.913   8.624  40.013  0.50 21.47           C
#HETATM   63  CALBUIY A   5     -29.084   8.743  40.532  0.50 16.72           C
#HETATM   64  CAIAUIY A   5     -27.985   9.522  39.277  0.50 19.09           C
#HETATM   65  CAIBUIY A   5     -28.262   9.873  39.944  0.50 15.90           C
#HETATM   66  CAPAUIY A   5     -26.816   9.799  40.201  0.50 17.00           C
#HETATM   67  CAPBUIY A   5     -26.858   9.903  40.575  0.50 15.22           C
#HETATM   68  CAAAUIY A   5     -26.306   8.431  40.727  0.50 16.19           C
#HETATM   69  CAABUIY A   5     -26.328   8.457  40.768  0.50 15.14           C
#HETATM   70  NAJAUIY A   5     -25.739  10.456  39.462  0.50 15.80           N
#HETATM   71  NAJBUIY A   5     -25.882  10.585  39.707  0.50 14.59           N
#HETATM   72  CAKAUIY A   5     -24.886  11.307  40.044  0.50 15.08           C
#HETATM   73  CAKBUIY A   5     -24.896  11.350  40.211  0.50 14.36           C
#HETATM   74  OACAUIY A   5     -24.998  11.617  41.232  0.50 14.95           O
#HETATM   75  OACBUIY A   5     -24.826  11.583  41.419  0.50 14.49           O
#HETATM   76  NABAUIY A   5     -23.928  11.816  39.267  0.50 14.32           N
#HETATM   77  NABBUIY A   5     -24.010  11.864  39.345  0.50 13.92           N
#HETATM   78  CAA URL A   6     -20.034   6.147  44.738  1.00 13.95           C
#HETATM   79  CAI URL A   6     -21.375   6.675  44.242  1.00 13.93           C
#HETATM   80  CAB URL A   6     -22.499   6.113  45.134  1.00 14.01           C
#HETATM   81  CAF URL A   6     -21.349   8.208  44.288  1.00 13.83           C
#HETATM   82  CAJ URL A   6     -22.748   8.807  44.112  1.00 13.57           C
#HETATM   83  CAC URL A   6     -22.683  10.307  44.483  1.00 13.72           C
#HETATM   84  NAG URL A   6     -23.221   8.695  42.717  1.00 13.86           N
#HETATM   85  CAH URL A   6     -24.537   8.589  42.427  1.00 14.61           C
#HETATM   86  OAE URL A   6     -25.373   8.541  43.328  1.00 15.10           O
#HETATM   87  NAD URL A   6     -24.901   8.520  41.136  1.00 15.30           N
#HETATM   88  OAD URG A   7     -26.564  16.568  45.853  1.00 19.13           O
#HETATM   89  CAJ URG A   7     -27.140  15.882  44.993  1.00 18.29           C
#HETATM   90  OAE URG A   7     -28.106  16.243  44.290  1.00 19.18           O
#HETATM   91  CAF URG A   7     -26.616  14.467  44.786  1.00 17.38           C
#HETATM   92  CAG URG A   7     -27.786  13.493  44.697  1.00 15.58           C
#HETATM   93  CAK URG A   7     -27.299  12.057  44.916  1.00 14.44           C
#HETATM   94  CAA URG A   7     -28.363  11.102  44.334  1.00 13.94           C
#HETATM   95  NAH URG A   7     -26.010  11.820  44.221  1.00 13.84           N
#HETATM   96  CAI URG A   7     -24.949  11.190  44.779  1.00 13.47           C
#HETATM   97  OAC URG A   7     -24.956  10.793  45.949  1.00 13.33           O
#HETATM   98  NAB URG A   7     -23.874  11.025  44.004  1.00 13.58           N
#HETATM   99  NAB URK A   8     -30.262   1.833  43.655  1.00 16.38           N
#HETATM  100  CAE URK A   8     -30.282   3.182  44.267  1.00 15.63           C
#HETATM  101  CAF URK A   8     -28.854   3.658  44.531  1.00 15.02           C
#HETATM  102  CAG URK A   8     -28.855   5.005  45.257  1.00 14.33           C
#HETATM  103  CAH URK A   8     -27.415   5.325  45.664  1.00 13.92           C
#HETATM  104  CAK URK A   8     -27.319   6.733  46.229  1.00 13.47           C
#HETATM  105  CAA URK A   8     -25.983   6.896  47.012  1.00 13.21           C
#HETATM  106  NAI URK A   8     -27.312   7.718  45.144  1.00 13.50           N
#HETATM  107  CAJ URK A   8     -27.922   8.911  45.263  1.00 13.89           C
#HETATM  108  OAD URK A   8     -28.582   9.203  46.265  1.00 14.10           O
#HETATM  109  NAC URK A   8     -27.795   9.764  44.249  1.00 14.17           N
#HETATM  110  CAA URL A   9     -23.675  12.121  51.685  1.00 15.35           C
#HETATM  111  CAI URL A   9     -24.656  11.085  51.121  1.00 14.95           C
#HETATM  112  CAB URL A   9     -25.094  10.161  52.256  1.00 15.33           C
#HETATM  113  CAF URL A   9     -25.873  11.803  50.511  1.00 14.73           C
#HETATM  114  CAJ URL A   9     -26.868  10.788  49.911  1.00 14.22           C
#HETATM  115  CAC URL A   9     -28.186  11.515  49.486  1.00 14.20           C
#HETATM  116  NAG URL A   9     -26.280  10.120  48.734  1.00 13.56           N
#HETATM  117  CAH URL A   9     -26.393   8.792  48.513  1.00 13.20           C
#HETATM  118  OAE URL A   9     -26.989   8.054  49.305  1.00 12.61           O
#HETATM  119  NAD URL A   9     -25.837   8.306  47.400  1.00 12.94           N
#HETATM  120  CAA URA A  10     -32.562   7.753  48.164  1.00 14.64           C
#HETATM  121  CAG URA A  10     -31.227   7.726  48.886  1.00 14.42           C
#HETATM  122  CAB URA A  10     -30.510   6.373  48.658  1.00 14.41           C
#HETATM  123  NAE URA A  10     -30.339   8.804  48.403  1.00 13.83           N
#HETATM  124  CAF URA A  10     -29.753   9.685  49.223  1.00 14.07           C
#HETATM  125  OAD URA A  10     -29.958   9.684  50.443  1.00 14.27           O
#HETATM  126  NAC URA A  10     -28.958  10.594  48.666  1.00 13.83           N
#HETATM  127  CAA ULC A  11     -24.136   6.565  53.486  1.00 16.08           C
#HETATM  128  CAM ULC A  11     -25.418   5.917  52.964  1.00 16.22           C
#HETATM  129  CAB ULC A  11     -25.678   4.614  53.721  1.00 16.52           C
#HETATM  130  CAH ULC A  11     -26.559   6.875  53.209  1.00 16.07           C
#HETATM  131  CAN ULC A  11     -27.886   6.269  52.787  1.00 15.52           C
#HETATM  132  NAJ ULC A  11     -28.060   6.479  51.349  1.00 15.08           N
#HETATM  133  CAL ULC A  11     -29.217   6.235  50.728  1.00 15.49           C
#HETATM  134  OAF ULC A  11     -30.195   5.789  51.348  1.00 16.63           O
#HETATM  135  NAD ULC A  11     -29.266   6.472  49.414  1.00 14.83           N
#HETATM  136  CAG ULC A  11     -28.998   7.028  53.526  1.00 15.78           C
#HETATM  137  NAI ULC A  11     -29.069   8.421  53.015  1.00 15.89           N
#HETATM  138  CAK ULC A  11     -28.600   9.474  53.707  1.00 16.43           C
#HETATM  139  OAE ULC A  11     -28.108   9.339  54.824  1.00 17.04           O
#HETATM  140  NAC ULC A  11     -28.678  10.671  53.133  1.00 16.53           N
#HETATM  141  OAF ULN B   1     -21.110   4.799  62.251  1.00 21.73           O
#HETATM  142  CAJ ULN B   1     -20.916   5.692  63.078  1.00 22.04           C
#HETATM  143  NAH ULN B   1     -21.045   5.480  64.399  1.00 23.07           N
#HETATM  144  CAL ULN B   1     -21.411   4.196  64.999  1.00 23.27           C
#HETATM  145  CAC ULN B   1     -20.777   4.104  66.384  1.00 22.81           C
#HETATM  146  CAD ULN B   1     -22.930   4.072  65.088  1.00 23.40           C
#HETATM  147  NAI ULN B   1     -20.566   6.943  62.712  1.00 21.98           N
#HETATM  148  CAM ULN B   1     -20.372   7.359  61.320  1.00 20.93           C
#HETATM  149  CAE ULN B   1     -18.862   7.377  61.015  1.00 20.62           C
#HETATM  150  CAG ULN B   1     -21.045   8.739  61.168  1.00 20.67           C
#HETATM  151  CAK ULN B   1     -22.460   8.805  61.785  1.00 20.67           C
#HETATM  152  CAB ULN B   1     -22.925  10.247  61.970  1.00 20.59           C
#HETATM  153  CAA ULN B   1     -23.491   8.032  60.972  1.00 20.14           C
#HETATM  154  OAD URG B   2     -15.176  -0.979  58.573  1.00 16.93           O
#HETATM  155  CAJ URG B   2     -15.253   0.164  59.058  1.00 16.88           C
#HETATM  156  OAE URG B   2     -14.354   0.749  59.709  1.00 17.66           O
#HETATM  157  CAF URG B   2     -16.545   0.926  58.806  1.00 16.31           C
#HETATM  158  CAG URG B   2     -16.830   1.837  59.979  1.00 15.91           C
#HETATM  159  CAK URG B   2     -18.018   2.726  59.659  1.00 15.86           C
#HETATM  160  CAA URG B   2     -19.366   1.915  59.773  1.00 14.75           C
#HETATM  161  NAH URG B   2     -18.065   3.835  60.622  1.00 17.26           N
#HETATM  162  CAI URG B   2     -18.357   5.094  60.262  1.00 19.00           C
#HETATM  163  OAC URG B   2     -18.555   5.393  59.081  1.00 19.33           O
#HETATM  164  NAB URG B   2     -18.403   6.005  61.239  1.00 19.72           N
#HETATM  165  NAB URK B   3     -28.484   3.743  58.520  1.00 15.39           N
#HETATM  166  CAE URK B   3     -27.030   3.491  58.436  1.00 14.67           C
#HETATM  167  CAF URK B   3     -26.279   4.727  57.935  1.00 14.74           C
#HETATM  168  CAG URK B   3     -24.862   4.338  57.465  1.00 14.27           C
#HETATM  169  CAH URK B   3     -23.879   5.456  57.844  1.00 13.91           C
#HETATM  170  CAK URK B   3     -22.445   5.021  57.540  1.00 13.68           C
#HETATM  171  CAA URK B   3     -21.593   6.284  57.173  1.00 13.60           C
#HETATM  172  NAI URK B   3     -21.865   4.365  58.731  1.00 13.53           N
#HETATM  173  CAJ URK B   3     -20.950   3.378  58.652  1.00 13.49           C
#HETATM  174  OAD URK B   3     -20.562   2.951  57.574  1.00 13.41           O
#HETATM  175  NAC URK B   3     -20.477   2.883  59.786  1.00 13.92           N
#HETATM  176  CAA URL B   4     -14.813   7.341  54.222  1.00 14.93           C
#HETATM  177  CAI URL B   4     -16.225   6.793  54.402  1.00 14.72           C
#HETATM  178  CAB URL B   4     -17.016   7.042  53.112  1.00 14.31           C
#HETATM  179  CAF URL B   4     -16.132   5.282  54.740  1.00 14.60           C
#HETATM  180  CAJ URL B   4     -17.524   4.622  54.854  1.00 14.56           C
#HETATM  181  CAC URL B   4     -17.370   3.068  55.013  1.00 15.02           C
#HETATM  182  NAG URL B   4     -18.286   5.144  56.012  1.00 14.20           N
#HETATM  183  CAH URL B   4     -19.585   5.521  55.938  1.00 13.76           C
#HETATM  184  OAE URL B   4     -20.202   5.494  54.866  1.00 13.65           O
#HETATM  185  NAD URL B   4     -20.167   5.924  57.075  1.00 13.48           N
#HETATM  186  CAGAUIY B   5     -24.035  -0.922  53.327  0.50 21.58           C
#HETATM  187  CAGBUIY B   5     -24.184  -0.825  52.806  0.50 20.62           C
#HETATM  188  CAMAUIY B   5     -25.221  -1.099  52.629  0.50 22.78           C
#HETATM  189  CAMBUIY B   5     -25.499  -0.930  52.326  0.50 21.32           C
#HETATM  190  IAEAUIY B   5     -25.275  -2.427  51.008  0.50 27.74           I
#HETATM  191  IAEBUIY B   5     -25.939  -1.795  50.428  0.50 22.10           I
#HETATM  192  CAOAUIY B   5     -26.342  -0.378  53.026  0.50 22.60           C
#HETATM  193  CAOBUIY B   5     -26.518  -0.444  53.124  0.50 22.32           C
#HETATM  194  OADAUIY B   5     -27.511  -0.547  52.346  0.50 22.85           O
#HETATM  195  OADBUIY B   5     -27.806  -0.537  52.685  0.50 22.08           O
#HETATM  196  CANAUIY B   5     -26.313   0.509  54.097  0.50 21.72           C
#HETATM  197  CANBUIY B   5     -26.286   0.129  54.357  0.50 22.69           C
#HETATM  198  IAFAUIY B   5     -28.038   1.588  54.671  0.50 21.83           I
#HETATM  199  IAFBUIY B   5     -27.872   0.816  55.486  0.50 27.34           I
#HETATM  200  CAHAUIY B   5     -25.115   0.675  54.790  0.50 20.92           C
#HETATM  201  CAHBUIY B   5     -24.986   0.233  54.832  0.50 21.54           C
#HETATM  202  CALAUIY B   5     -23.981  -0.046  54.407  0.50 19.93           C
#HETATM  203  CALBUIY B   5     -23.928  -0.230  54.057  0.50 19.83           C
#HETATM  204  CAIAUIY B   5     -22.683   0.140  55.136  0.50 18.24           C
#HETATM  205  CAIBUIY B   5     -22.514  -0.113  54.599  0.50 18.21           C
#HETATM  206  CAPAUIY B   5     -21.887   1.219  54.402  0.50 16.76           C
#HETATM  207  CAPBUIY B   5     -21.824   1.183  54.112  0.50 16.74           C
#HETATM  208  CAAAUIY B   5     -22.840   2.404  54.114  0.50 16.10           C
#HETATM  209  CAABUIY B   5     -22.823   2.369  54.073  0.50 16.12           C
#HETATM  210  NAJAUIY B   5     -20.761   1.701  55.222  0.50 16.01           N
#HETATM  211  NAJBUIY B   5     -20.722   1.584  55.010  0.50 16.10           N
#HETATM  212  CAKAUIY B   5     -19.590   2.085  54.674  0.50 15.67           C
#HETATM  213  CAKBUIY B   5     -19.559   2.077  54.535  0.50 15.79           C
#HETATM  214  OACAUIY B   5     -19.395   2.004  53.461  0.50 15.73           O
#HETATM  215  OACBUIY B   5     -19.343   2.144  53.326  0.50 16.02           O
#HETATM  216  NABAUIY B   5     -18.648   2.543  55.500  0.50 15.12           N
#HETATM  217  NABBUIY B   5     -18.648   2.477  55.425  0.50 15.21           N
#HETATM  218  CAA URL B   6     -21.880   8.906  49.836  1.00 15.34           C
#HETATM  219  CAI URL B   6     -22.018   7.551  50.531  1.00 15.25           C
#HETATM  220  CAB URL B   6     -23.075   6.719  49.791  1.00 15.46           C
#HETATM  221  CAF URL B   6     -20.643   6.847  50.539  1.00 14.89           C
#HETATM  222  CAJ URL B   6     -20.768   5.325  50.728  1.00 14.58           C
#HETATM  223  CAC URL B   6     -19.406   4.653  50.357  1.00 14.43           C
#HETATM  224  NAG URL B   6     -21.096   4.969  52.122  1.00 14.62           N
#HETATM  225  CAH URL B   6     -21.835   3.874  52.413  1.00 15.22           C
#HETATM  226  OAE URL B   6     -22.289   3.172  51.509  1.00 15.19           O
#HETATM  227  NAD URL B   6     -22.075   3.587  53.709  1.00 15.43           N
#HETATM  228  OAD URG B   7     -16.247  -2.552  48.424  1.00 18.18           O
#HETATM  229  CAJ URG B   7     -17.307  -2.552  49.078  1.00 17.53           C
#HETATM  230  OAE URG B   7     -17.769  -3.521  49.733  1.00 18.78           O
#HETATM  231  CAF URG B   7     -18.132  -1.257  49.057  1.00 16.18           C
#HETATM  232  CAG URG B   7     -19.256  -1.371  50.074  1.00 15.18           C
#HETATM  233  CAK URG B   7     -20.238  -0.217  49.903  1.00 14.47           C
#HETATM  234  CAA URG B   7     -21.576  -0.619  50.579  1.00 13.82           C
#HETATM  235  NAH URG B   7     -19.707   1.000  50.567  1.00 14.18           N
#HETATM  236  CAI URG B   7     -19.793   2.253  50.053  1.00 14.04           C
#HETATM  237  OAC URG B   7     -20.303   2.474  48.953  1.00 13.48           O
#HETATM  238  NAB URG B   7     -19.282   3.247  50.788  1.00 14.08           N
#HETATM  239  NAB URK B   8     -30.591   2.917  50.727  1.00 17.58           N
#HETATM  240  CAE URK B   8     -29.471   2.530  49.851  1.00 17.66           C
#HETATM  241  CAF URK B   8     -28.143   2.973  50.454  1.00 16.58           C
#HETATM  242  CAG URK B   8     -27.009   2.189  49.796  1.00 16.02           C
#HETATM  243  CAH URK B   8     -26.008   3.177  49.223  1.00 14.79           C
#HETATM  244  CAK URK B   8     -24.835   2.438  48.611  1.00 14.30           C
#HETATM  245  CAA URK B   8     -24.026   3.431  47.714  1.00 13.57           C
#HETATM  246  NAI URK B   8     -23.931   1.978  49.665  1.00 13.97           N
#HETATM  247  CAJ URK B   8     -23.274   0.806  49.610  1.00 14.10           C
#HETATM  248  OAD URK B   8     -23.468  -0.017  48.704  1.00 14.45           O
#HETATM  249  NAC URK B   8     -22.424   0.559  50.596  1.00 14.12           N
#HETATM  250  CAA URL B   9     -17.971   2.688  43.568  1.00 14.37           C
#HETATM  251  CAI URL B   9     -19.444   2.441  43.914  1.00 14.11           C
#HETATM  252  CAB URL B   9     -20.305   2.710  42.663  1.00 14.35           C
#HETATM  253  CAF URL B   9     -19.605   0.987  44.388  1.00 13.97           C
#HETATM  254  CAJ URL B   9     -21.024   0.717  44.905  1.00 13.53           C
#HETATM  255  CAC URL B   9     -21.168  -0.787  45.307  1.00 13.62           C
#HETATM  256  NAG URL B   9     -21.319   1.555  46.070  1.00 13.22           N
#HETATM  257  CAH URL B   9     -22.531   2.122  46.257  1.00 12.97           C
#HETATM  258  OAE URL B   9     -23.432   1.978  45.430  1.00 12.76           O
#HETATM  259  NAD URL B   9     -22.716   2.842  47.371  1.00 13.22           N
#HETATM  260  CAA URA B  10     -26.722  -2.671  46.299  1.00 13.59           C
#HETATM  261  CAG URA B  10     -26.044  -1.454  45.677  1.00 13.68           C
#HETATM  262  CAB URA B  10     -26.828  -0.144  45.976  1.00 13.90           C
#HETATM  263  NAE URA B  10     -24.672  -1.263  46.200  1.00 13.60           N
#HETATM  264  CAF URA B  10     -23.580  -1.192  45.427  1.00 13.77           C
#HETATM  265  OAD URA B  10     -23.632  -1.361  44.202  1.00 14.24           O
#HETATM  266  NAC URA B  10     -22.416  -0.962  46.049  1.00 13.33           N
#HETATM  267  CAA ULC B  11     -23.701   5.279  41.347  1.00 14.88           C
#HETATM  268  CAM ULC B  11     -24.739   4.367  42.017  1.00 15.03           C
#HETATM  269  CAB ULC B  11     -26.132   5.001  41.938  1.00 14.54           C
#HETATM  270  CAH ULC B  11     -24.747   3.065  41.266  1.00 14.89           C
#HETATM  271  CAN ULC B  11     -25.799   2.105  41.804  1.00 15.02           C
#HETATM  272  NAJ ULC B  11     -25.565   1.822  43.217  1.00 14.32           N
#HETATM  273  CAL ULC B  11     -26.416   1.074  43.919  1.00 14.39           C
#HETATM  274  OAF ULC B  11     -27.466   0.643  43.412  1.00 14.21           O
#HETATM  275  NAD ULC B  11     -26.105   0.841  45.191  1.00 14.00           N
#HETATM  276  CAG ULC B  11     -25.608   0.771  41.056  1.00 15.74           C
#HETATM  277  NAI ULC B  11     -24.448   0.039  41.649  1.00 16.77           N
#HETATM  278  CAK ULC B  11     -23.221   0.041  41.093  1.00 17.49           C
#HETATM  279  OAE ULC B  11     -22.991   0.643  40.040  1.00 18.63           O
#HETATM  280  NAC ULC B  11     -22.256  -0.623  41.733  1.00 17.09           N
#HETATM  281  CAA ISO C   1     -24.068  10.094  57.460  1.00 16.96           C
#HETATM  282  CAD ISO C   1     -25.526   9.849  57.038  1.00 16.85           C
#HETATM  283  CAB ISO C   1     -25.881   8.373  57.228  1.00 16.84           C
#HETATM  284  OAC ISO C   1     -25.698  10.207  55.663  1.00 16.42           O
#HETATM  285  O   HOH D   1     -29.301   8.158  56.867  1.00 30.40           O
#HETATM  286  O   HOH D   3     -30.606   3.906  54.623  1.00 17.79           O
#HETATM  287  O   HOH D   5     -31.623   6.719  56.885  1.00 32.77           O
#HETATM  288  O   HOH D   6     -32.296   9.926  52.308  1.00 23.63           O
#HETATM  289  O   HOH D   7     -32.690   6.997  52.436  1.00 15.81           O
#HETATM  290  O   HOH D   8     -28.969   4.392  61.180  1.00 29.51           O
#HETATM  291  O   HOH D   9     -25.087  -3.606  42.871  1.00 28.90           O
#HETATM  292  O   HOH D  12     -17.702  -6.196  49.479  1.00 29.67           O
#HETATM  293  O   HOH D  13     -29.940   1.620  59.577  1.00 26.03           O
#HETATM  294  O   HOH D  14     -29.086   2.209  39.618  1.00 20.62           O
#HETATM  295  O   HOH D  17     -30.886   2.055  37.259  1.00 27.78           O
#HETATM  296  O   HOH D  19     -20.925   2.483  38.690  1.00 35.73           O
#HETATM  297  O   HOH D  24     -19.835   7.445  29.207  1.00 28.14           O
#HETATM  298  O   HOH D  27     -30.913  17.632  45.750  1.00 27.50           O
#HETATM  299  O   HOH D  28     -29.364   5.207  56.373  1.00 19.72           O
#HETATM  300  O   HOH D  30     -33.841   3.148  52.026  1.00 36.42           O
#HETATM  301  O   HOH D  32     -23.752   4.497  61.568  1.00 15.18           O
#HETATM  302  O   HOH D  33     -30.335   0.857  47.097  1.00 25.31           O
#HETATM  303  O   HOH D  35     -31.737   1.263  52.709  1.00 25.74           O
#HETATM  304  O   HOH D  36     -29.385  -1.938  50.010  1.00 25.74           O
