# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2085448'
loop_
_audit_author_name
_audit_author_address
'Gavin W. Collie'
;AstraZeneca
United Kingdom
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   54.53
_cell_length_b                   59.373
_cell_length_c                   68.404
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     221465
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OAF O 1.01893 0.258506 0.339482
CAJ C 1.02995 0.252157 0.324863
NAH N 1.02748 0.262582 0.307686
CAL C 1.0116 0.282053 0.304923
CAC C 1.01561 0.291788 0.284442
CAD C 0.984859 0.27513 0.307905
NAI N 1.04518 0.23464 0.325287
CAM C 1.04972 0.221081 0.342699
CAE C 1.07523 0.22605 0.351178
CAG C 1.04791 0.196676 0.33555
CAK C 1.02313 0.185644 0.340184
CAB C 1.00142 0.200684 0.334892
CAA C 1.02117 0.163124 0.329615
OAD O 1.14353 0.30021 0.42436
CAJ C 1.13819 0.305212 0.406949
OAE O 1.14997 0.318265 0.396277
CAF C 1.11661 0.293085 0.397564
CAG C 1.09504 0.309861 0.394932
CAK C 1.07166 0.296892 0.388558
CAA C 1.05011 0.313196 0.383661
NAH N 1.07687 0.283434 0.37103
CAI C 1.0732 0.261033 0.370577
OAC O 1.0657 0.250607 0.38505
NAB N 1.07828 0.250573 0.353838
NAB N 0.887314 0.31301 0.368691
CAE C 0.913539 0.311057 0.373442
CAF C 0.920214 0.286651 0.377521
CAG C 0.946751 0.285118 0.384027
CAH C 0.955719 0.261168 0.380372
CAK C 0.981558 0.258153 0.388602
CAA C 0.989041 0.233006 0.386614
NAI N 0.999145 0.272284 0.377667
CAJ C 1.01464 0.286668 0.38679
OAD O 1.01437 0.28906 0.404669
NAC N 1.03027 0.298593 0.375343
CAA C 1.09007 0.155646 0.378471
CAI C 1.06816 0.166207 0.388968
CAB C 1.04956 0.147629 0.393982
CAF C 1.07736 0.177761 0.407753
CAJ C 1.05625 0.190006 0.418367
CAC C 1.06548 0.199371 0.438453
NAG N 1.04692 0.209106 0.406613
CAH C 1.02251 0.210959 0.402052
OAE O 1.0076 0.196305 0.406861
NAD N 1.01528 0.22925 0.392082
CAG C 0.948933 0.187901 0.503201
CAE C 0.925533 0.181113 0.508785
CAL C 0.906057 0.196086 0.507806
OAD O 0.883206 0.189332 0.513185
CAF C 0.909963 0.217948 0.5013
CAH C 0.933455 0.224804 0.495555
CAM C 0.953023 0.209712 0.496637
CAI C 0.978239 0.216803 0.490584
CAN C 0.984786 0.205047 0.471287
CAA C 0.963311 0.207657 0.456347
NAJ N 1.00692 0.215001 0.462238
CAK C 1.02576 0.201931 0.456434
OAC O 1.02596 0.181517 0.459782
NAB N 1.04468 0.212138 0.447298
CAA C 0.929897 0.173028 0.356192
CAI C 0.934189 0.171159 0.378237
CAB C 0.909669 0.166409 0.388324
CAF C 0.952509 0.152025 0.38217
CAJ C 0.957387 0.148875 0.404274
CAC C 0.977102 0.130348 0.406876
NAG N 0.966795 0.169693 0.413016
CAH C 0.95891 0.177542 0.430486
OAE O 0.941964 0.168262 0.439564
NAD N 0.97006 0.196339 0.437327
NAB N 0.981503 0.10222 0.532746
CAI C 0.990526 0.117194 0.520583
OAD O 0.9939 0.137321 0.525071
CAF C 0.999897 0.10798 0.501169
CAG C 0.979761 0.0944387 0.490248
CAK C 0.96388 0.109783 0.476638
CAA C 0.952986 0.13018 0.488172
NAH N 0.978312 0.118878 0.460118
CAJ C 0.970005 0.118406 0.441465
OAE O 0.950345 0.109008 0.436933
NAC N 0.984236 0.128512 0.427971
NAB N 0.805834 0.199943 0.487017
CAE C 0.8157 0.177188 0.491198
CAF C 0.82553 0.166173 0.472471
CAG C 0.850526 0.175976 0.467501
CAH C 0.860374 0.164708 0.449052
CAK C 0.874459 0.143267 0.454256
CAA C 0.875926 0.127771 0.435061
NAI N 0.899693 0.148724 0.459563
CAJ C 0.91253 0.137489 0.473334
OAD O 0.902994 0.123375 0.484357
NAC N 0.936389 0.142896 0.474942
CAA C 0.943193 0.0188978 0.414756
CAI C 0.926028 0.0363472 0.423995
CAB C 0.899381 0.0300311 0.419609
CAF C 0.930026 0.0370378 0.446143
CAJ C 0.912494 0.054066 0.45623
CAC C 0.920801 0.0573504 0.478231
NAG N 0.913191 0.0765514 0.446698
CAH C 0.892761 0.0900258 0.444798
OAE O 0.872038 0.0835918 0.449754
NAD N 0.896099 0.110743 0.436713
CAA C 0.840238 0.0948092 0.528155
CAG C 0.842439 0.0853603 0.507513
CAB C 0.82531 0.098801 0.492967
NAE N 0.867967 0.0873815 0.500379
CAF C 0.881666 0.0696121 0.494064
OAD O 0.874147 0.0499058 0.494517
NAC N 0.904296 0.0744629 0.487456
CAA C 0.839119 0.04044 0.392476
CAM C 0.824815 0.0482047 0.410443
CAB C 0.797471 0.0504111 0.405209
CAH C 0.828299 0.0307048 0.426568
CAN C 0.815664 0.037762 0.445441
NAJ N 0.826832 0.0583778 0.452897
CAL C 0.817773 0.0693426 0.468451
OAF O 0.79848 0.0635655 0.476594
NAD N 0.829803 0.0874825 0.47405
CAG C 0.819313 0.0187631 0.460703
NAI N 0.845226 0.0188136 0.467954
CAK C 0.861566 0.00165061 0.464811
OAE O 0.856596 -0.0147713 0.454315
NAC N 0.883903 0.0038402 0.472501
OAF O 0.963476 -0.0386042 0.33748
CAJ C 0.984162 -0.0345787 0.331383
NAH N 1.00364 -0.0465372 0.337275
CAL C 1.00168 -0.0650982 0.351236
CAC C 0.989187 -0.0853266 0.341529
CAD C 1.02722 -0.0710775 0.35875
NAI N 0.98849 -0.0180557 0.318563
CAM C 0.969418 -0.0033686 0.310727
CAE C 0.962046 -0.0107964 0.290012
CAG C 0.980971 0.0201274 0.310625
CAK C 0.970995 0.0352019 0.326925
CAB C 0.971875 0.023597 0.346894
CAA C 0.985061 0.0574346 0.327451
OAD O 0.865032 -0.0728123 0.232808
CAJ C 0.87952 -0.0863372 0.24098
OAE O 0.895658 -0.0976726 0.232501
CAF C 0.875394 -0.0912048 0.262689
CAG C 0.900408 -0.0906827 0.273521
CAK C 0.900995 -0.0725765 0.289836
CAA C 0.8941 -0.082817 0.310332
NAH N 0.926193 -0.0633465 0.290465
CAI C 0.930668 -0.0410801 0.289982
OAC O 0.913887 -0.0272688 0.289442
NAB N 0.95416 -0.0346966 0.29026
NAB N 0.886526 -0.0498721 0.441114
CAE C 0.888525 -0.0541166 0.419975
CAF C 0.875724 -0.0356229 0.408294
CAG C 0.880675 -0.0389915 0.386176
CAH C 0.89078 -0.0171462 0.377463
CAK C 0.887057 -0.0168262 0.355286
CAA C 0.897474 0.00576031 0.347055
NAI N 0.900115 -0.0359093 0.346134
CAJ C 0.888818 -0.0501248 0.333679
OAD O 0.866848 -0.0481373 0.329892
NAC N 0.902811 -0.0667151 0.325741
CAA C 0.946567 0.0526344 0.255043
CAI C 0.928485 0.0495016 0.271986
CAB C 0.923699 0.0723407 0.281503
CAF C 0.904388 0.0396484 0.263975
CAJ C 0.885517 0.0367514 0.280524
CAC C 0.860466 0.0289194 0.27165
NAG N 0.894265 0.0194874 0.294471
CAH C 0.891844 0.0220812 0.313987
OAE O 0.882711 0.0392442 0.321136
NAD N 0.899876 0.00525502 0.325317
CAG C 0.754521 0.065553 0.338064
CAE C 0.741666 0.0791453 0.351017
CAL C 0.734862 0.070909 0.369291
OAD O 0.72219 0.0842992 0.381775
CAF C 0.740841 0.0489626 0.374539
CAH C 0.753935 0.0352861 0.361469
CAM C 0.76061 0.0436234 0.343137
CAI C 0.775153 0.0293742 0.329205
CAN C 0.800662 0.0405579 0.325887
CAA C 0.814105 0.0436234 0.345959
NAJ N 0.815884 0.0265951 0.312964
CAK C 0.829858 0.0357072 0.298622
OAC O 0.830133 0.0561714 0.295684
NAB N 0.843557 0.0213906 0.287819
CAA C 0.933015 0.0808127 0.375723
CAI C 0.906148 0.0833897 0.368808
CAB C 0.890065 0.0902953 0.386102
CAF C 0.904993 0.10126 0.352464
CAJ C 0.878897 0.103281 0.343853
CAC C 0.880327 0.116402 0.324103
NAG N 0.8687 0.0804759 0.34052
CAH C 0.845721 0.0744797 0.345944
OAE O 0.831545 0.0878699 0.354014
NAD N 0.839046 0.0530723 0.342026
NAB N 0.766222 0.167638 0.26627
CAI C 0.780801 0.181113 0.275831
OAD O 0.782507 0.201409 0.272337
CAF C 0.795491 0.170653 0.292146
CAG C 0.779976 0.152766 0.302438
CAK C 0.793712 0.143654 0.320185
CAA C 0.776015 0.127939 0.331793
NAH N 0.815132 0.130247 0.313768
CAJ C 0.837487 0.131914 0.322203
OAE O 0.841815 0.145675 0.335491
NAC N 0.855056 0.117867 0.31539
NAB N 0.752119 0.0984642 0.465513
CAE C 0.753843 0.103871 0.444535
CAF C 0.780563 0.10313 0.438117
CAG C 0.783662 0.114448 0.418191
CAH C 0.810969 0.119198 0.414946
CAK C 0.814545 0.134154 0.396862
CAA C 0.842127 0.140858 0.394757
NAI N 0.807796 0.121943 0.378822
CAJ C 0.793235 0.13119 0.365139
OAD O 0.783075 0.149583 0.367668
NAC N 0.789677 0.118979 0.348795
CAA C 0.896704 0.226757 0.324863
CAI C 0.881262 0.216972 0.341675
CAB C 0.886397 0.230176 0.360548
CAF C 0.854322 0.218572 0.336354
CAJ C 0.838074 0.208786 0.35242
CAC C 0.810639 0.209847 0.345388
NAG N 0.843649 0.184953 0.356207
CAH C 0.842127 0.175942 0.374407
OAE O 0.838459 0.187816 0.388909
NAD N 0.845483 0.153406 0.376015
CAA C 0.737723 0.194756 0.410268
CAG C 0.764883 0.200836 0.407943
CAB C 0.780379 0.188692 0.424243
NAE N 0.773906 0.19329 0.388661
CAF C 0.78689 0.206782 0.376249
OAD O 0.79153 0.226623 0.380006
NAC N 0.794666 0.19745 0.359481
CAA C 0.916822 0.222092 0.415223
CAM C 0.891734 0.221064 0.425296
CAB C 0.895237 0.22066 0.44759
CAH C 0.876586 0.241764 0.419171
CAN C 0.850489 0.24072 0.42781
NAJ N 0.83756 0.220711 0.420618
CAL C 0.816232 0.214176 0.428191
OAF O 0.806788 0.224163 0.442049
NAD N 0.806072 0.195733 0.420472
CAG C 0.836295 0.261707 0.421524
NAI N 0.829326 0.259972 0.400517
CAK C 0.839358 0.273193 0.386366
OAE O 0.855734 0.286971 0.390064
NAC N 0.831215 0.270532 0.368106
OAF O 1.13357 -0.0479015 0.278521
CAJ C 1.11298 -0.0416527 0.283521
NAH N 1.0931 -0.0546555 0.280992
CAL C 1.09445 -0.077023 0.272089
CAC C 1.10437 -0.0939503 0.286986
CAD C 1.06905 -0.0839287 0.264619
NAI N 1.10925 -0.0216096 0.291839
CAM C 1.12877 -0.00538976 0.295801
CAE C 1.13617 -0.00633297 0.317583
CAG C 1.11774 0.0176852 0.290553
CAK C 1.12633 0.0267635 0.270861
CAB C 1.12444 0.00929734 0.254575
CAA C 1.11167 0.047851 0.2657
OAD O 1.19568 -0.0960051 0.385912
CAJ C 1.20199 -0.0761809 0.382214
OAE O 1.21503 -0.0639023 0.392929
CAF C 1.19224 -0.065974 0.363414
CAG C 1.19873 -0.0820086 0.34647
CAK C 1.19205 -0.0714143 0.326457
CAA C 1.19053 -0.0900932 0.310215
NAH N 1.16805 -0.060079 0.327466
CAI C 1.16498 -0.0384189 0.321925
OAC O 1.18235 -0.0268309 0.316253
NAB N 1.14224 -0.0299805 0.323182
NAB N 1.19926 -0.107576 0.18303
CAE C 1.20342 -0.102574 0.203789
CAF C 1.19633 -0.0781515 0.208218
CAG C 1.20656 -0.0709932 0.228042
CAH C 1.19933 -0.0464025 0.231726
CAK C 1.20401 -0.0400527 0.252982
CAA C 1.19737 -0.0147208 0.256008
NAI N 1.18864 -0.0540492 0.266066
CAJ C 1.19847 -0.0661256 0.280699
OAD O 1.22079 -0.0661761 0.283667
NAC N 1.18272 -0.07832 0.291912
CAA C 1.16168 0.0611738 0.334936
CAI C 1.17804 0.0524323 0.318358
CAB C 1.18094 0.0707238 0.302935
CAF C 1.20295 0.0458803 0.326881
CAJ C 1.22026 0.0362293 0.311078
CAC C 1.2452 0.030789 0.320843
NAG N 1.20982 0.0153945 0.302584
CAH C 1.20874 0.0117227 0.282951
OAE O 1.21619 0.0258203 0.270978
NAD N 1.19919 -0.00815201 0.277074
CAG C 1.35334 0.0421917 0.249064
CAE C 1.36748 0.0520617 0.234518
CAL C 1.36737 0.0433034 0.21563
OAD O 1.38162 0.0529544 0.201523
CAF C 1.35294 0.0244897 0.211449
CAH C 1.33891 0.0146703 0.22601
CAM C 1.33888 0.0235465 0.244912
CAI C 1.32387 0.0128681 0.261022
CAN C 1.29934 0.0248771 0.263157
CAA C 1.28412 0.0209527 0.244181
NAJ N 1.28556 0.0155124 0.279808
CAK C 1.27337 0.0285826 0.292585
OAC O 1.27372 0.0492152 0.291503
NAB N 1.26077 0.0180894 0.306794
CAA C 1.16088 0.0454929 0.208175
CAI C 1.18835 0.0497711 0.212487
CAB C 1.20229 0.0516238 0.192985
CAF C 1.19104 0.0716501 0.224358
CAJ C 1.21835 0.0766862 0.22908
CAC C 1.21993 0.098161 0.242251
NAG N 1.2291 0.0572494 0.239488
CAH C 1.25188 0.0492826 0.235614
OAE O 1.2651 0.0577715 0.222852
NAD N 1.25932 0.031429 0.246228
NAB N 1.33112 0.170956 0.230966
CAI C 1.31379 0.172624 0.244547
OAD O 1.29941 0.188642 0.245351
CAF C 1.31318 0.154383 0.260335
CAG C 1.32483 0.132049 0.253377
CAK C 1.30852 0.119602 0.238465
CAA C 1.32336 0.0994916 0.229723
NAH N 1.28646 0.110271 0.248304
CAJ C 1.26378 0.110221 0.239795
OAE O 1.25996 0.118794 0.223568
NAC N 1.2454 0.10062 0.250146
NAB N 1.32024 0.0258372 0.108999
CAE C 1.31091 0.0444992 0.121221
CAF C 1.31177 0.0382841 0.142725
CAG C 1.30788 0.0593379 0.155341
CAH C 1.28045 0.0659403 0.155385
CAK C 1.27669 0.0861183 0.168747
CAA C 1.24885 0.0931081 0.169668
NAI N 1.28457 0.080678 0.188717
CAJ C 1.30174 0.0927712 0.198219
OAD O 1.31285 0.108705 0.190325
NAC N 1.30656 0.0865056 0.216741
CAA C 1.20366 0.204221 0.212809
CAI C 1.21648 0.187513 0.199198
CAB C 1.21008 0.193341 0.177986
CAF C 1.2441 0.189181 0.202678
CAJ C 1.25866 0.173331 0.189272
CAC C 1.28665 0.176464 0.194126
NAG N 1.25233 0.149347 0.192927
CAH C 1.25177 0.133936 0.178381
OAE O 1.25474 0.139393 0.161277
NAD N 1.24702 0.112595 0.18341
CAA C 1.35402 0.131207 0.136103
CAG C 1.32798 0.140471 0.136688
CAB C 1.31032 0.124318 0.125299
NAE N 1.31966 0.141852 0.157169
CAF C 1.30801 0.16011 0.164771
OAD O 1.3039 0.177188 0.154918
NAC N 1.30128 0.158695 0.183732
CAA C 1.17758 0.172338 0.129831
CAM C 1.20267 0.164455 0.122376
CAB C 1.19965 0.153541 0.102172
CAH C 1.21962 0.185172 0.121235
CAN C 1.2445 0.179226 0.111631
NAJ N 1.25635 0.160766 0.122727
CAL C 1.27716 0.15093 0.116718
OAF O 1.28754 0.156455 0.101383
NAD N 1.28578 0.134272 0.128048
CAG C 1.26051 0.200331 0.111923
NAI N 1.26988 0.203851 0.131951
CAK C 1.26515 0.222378 0.142623
OAE O 1.25211 0.237823 0.136483
NAC N 1.27473 0.223237 0.160487
OAF O 1.0973 0.24867 0.202327
CAJ C 1.08259 0.246565 0.215879
NAH N 1.08037 0.262077 0.23003
CAL C 1.0946 0.282929 0.230659
CAC C 1.07833 0.301944 0.238334
CAD C 1.11716 0.279796 0.243509
NAI N 1.06782 0.228694 0.217428
CAM C 1.06746 0.20978 0.203789
CAE C 1.04266 0.208752 0.193015
CAG C 1.07114 0.188962 0.216654
CAK C 1.09713 0.179361 0.215426
CAB C 1.11663 0.19745 0.218613
CAA C 1.10025 0.160312 0.230162
OAD O 0.959625 0.254144 0.101602
CAJ C 0.972004 0.263121 0.114978
OAE O 0.96465 0.278162 0.12644
CAF C 0.998063 0.25475 0.117493
CAG C 1.01301 0.27193 0.129656
CAK C 1.03674 0.260578 0.136936
CAA C 1.05935 0.276326 0.134495
NAH N 1.03426 0.254868 0.157856
CAI C 1.03967 0.234252 0.164449
OAC O 1.04653 0.219279 0.153207
NAB N 1.03733 0.230682 0.1836
NAB N 1.22866 0.277691 0.154333
CAE C 1.2044 0.273783 0.145737
CAF C 1.1933 0.252291 0.153514
CAG C 1.16687 0.250001 0.146117
CAH C 1.15455 0.230564 0.157008
CAK C 1.12977 0.224871 0.147506
CAA C 1.12176 0.200903 0.154245
NAI N 1.11155 0.242202 0.153207
CAJ C 1.09528 0.250607 0.140182
OAD O 1.0946 0.243752 0.12315
NAC N 1.07964 0.266709 0.146716
CAA C 1.02027 0.138551 0.19243
CAI C 1.04099 0.144008 0.178059
CAB C 1.06031 0.125346 0.178951
CAF C 1.0301 0.145759 0.15733
CAJ C 1.04989 0.151654 0.142184
CAC C 1.03758 0.153406 0.12163
NAG N 1.06153 0.173483 0.147067
CAH C 1.08629 0.175976 0.148281
OAE O 1.10043 0.159958 0.145927
NAD N 1.09495 0.19676 0.152023
CAG C 1.16365 0.150627 0.0530377
CAE C 1.18404 0.138214 0.0469124
CAL C 1.18131 0.115695 0.0414156
OAD O 1.20108 0.103365 0.0354511
CAF C 1.15831 0.10569 0.0419273
CAH C 1.13795 0.118069 0.0479503
CAM C 1.14048 0.140504 0.0533447
CAI C 1.11831 0.153389 0.0599818
CAN C 1.11129 0.145086 0.0803314
CAA C 1.13364 0.147949 0.0939271
NAJ N 1.09084 0.158291 0.0884888
CAK C 1.07379 0.148488 0.100082
OAC O 1.07452 0.128243 0.103795
NAB N 1.05614 0.161794 0.107406
CAA C 1.16222 0.131342 0.194901
CAI C 1.15756 0.124925 0.173469
CAB C 1.18224 0.120798 0.163353
CAF C 1.14162 0.103281 0.172709
CAJ C 1.13509 0.0966114 0.151263
CAC C 1.11395 0.07864 0.151511
NAG N 1.12732 0.116857 0.140401
CAH C 1.13524 0.121522 0.121981
OAE O 1.14923 0.108974 0.113093
NAD N 1.12713 0.140656 0.113984
NAB N 1.12678 -0.011369 0.0723933
CAI C 1.10876 -0.00880889 0.085565
OAD O 1.10474 -0.0226033 0.0986929
CAF C 1.09192 0.0117901 0.0832406
CAG C 1.10441 0.0311764 0.0721886
CAK C 1.12286 0.0438255 0.0852434
CAA C 1.13744 0.0606685 0.0721009
NAH N 1.11006 0.0572662 0.100593
CAJ C 1.11892 0.05954 0.119043
OAE O 1.13771 0.04967 0.124554
NAC N 1.10628 0.0733176 0.131103
NAB N 1.25442 0.0988516 0.0457575
CAE C 1.2701 0.10121 0.0630664
CAF C 1.25519 0.10825 0.08077
CAG C 1.23625 0.0899416 0.0853457
CAH C 1.23242 0.0888468 0.107347
CAK C 1.21268 0.0715659 0.111982
CAA C 1.20973 0.0693426 0.134626
NAI N 1.18897 0.0788926 0.103634
CAJ C 1.17621 0.065873 0.091091
OAD O 1.18404 0.0474636 0.0855942
NAC N 1.15431 0.074025 0.0847463
CAA C 1.13828 -0.0210874 0.189638
CAI C 1.15704 -0.00946577 0.176305
CAB C 1.1827 -0.0173483 0.182021
CAF C 1.15156 -0.0156808 0.155151
CAJ C 1.17041 -0.00567609 0.140825
CAC C 1.16277 -0.0129691 0.119569
NAG N 1.17063 0.0190494 0.141468
CAH C 1.19152 0.0313617 0.13891
OAE O 1.21201 0.0224854 0.13774
NAD N 1.18897 0.0537797 0.138442
CAA C 1.2428 0.00340229 0.0598648
CAG C 1.2405 0.00148218 0.0820272
CAB C 1.25718 0.0195547 0.0923044
NAE N 1.2147 0.00574346 0.0880941
CAF C 1.20192 -0.00776462 0.100593
OAD O 1.21058 -0.0253319 0.107347
NAC N 1.17863 -0.00102742 0.105023
CAA C 1.24558 -0.00395811 0.20392
CAM C 1.258 -0.00232433 0.18379
CAB C 1.28538 0.00293068 0.186626
CAH C 1.25461 -0.0248097 0.173118
CAN C 1.26658 -0.0244055 0.15271
NAJ N 1.25547 -0.00672036 0.140532
CAL C 1.26466 -0.00119585 0.122931
OAF O 1.28355 -0.0102069 0.116236
NAD N 1.25298 0.0151924 0.11321
CAG C 1.26237 -0.0470762 0.142945
NAI N 1.23609 -0.0487605 0.137024
CAK C 1.21995 -0.0633297 0.145518
OAE O 1.2262 -0.0761809 0.158748
NAC N 1.1968 -0.0634307 0.138705
OAF O 1.01297 -0.0474467 0.216083
CAJ C 1.01715 -0.0484068 0.233758
NAH N 1.00553 -0.0630433 0.24519
CAL C 0.987133 -0.07832 0.237705
CAC C 0.983942 -0.0979252 0.251988
CAD C 0.963091 -0.0653508 0.234591
NAI N 1.0336 -0.0350166 0.242339
CAM C 1.04743 -0.0178704 0.23158
CAE C 1.07415 -0.0253487 0.227852
CAG C 1.0462 0.0031328 0.244649
CAK C 1.02577 0.0195379 0.238538
CAB C 1.00133 0.00769725 0.235088
CAA C 1.02277 0.0380483 0.253815
OAD O 1.1482 -0.0846866 0.148427
CAJ C 1.13792 -0.0852593 0.164815
OAE O 1.14553 -0.0956177 0.179653
CAF C 1.11384 -0.072947 0.1667
CAG C 1.09321 -0.0905311 0.165604
CAK C 1.06916 -0.0806948 0.173601
CAA C 1.04835 -0.0988684 0.172797
NAH N 1.07261 -0.0737555 0.19417
CAI C 1.07168 -0.0520786 0.199929
OAC O 1.06814 -0.0365493 0.18822
NAB N 1.07472 -0.048171 0.219022
NAB N 0.882784 -0.103635 0.190939
CAE C 0.905983 -0.102911 0.180194
CAF C 0.922415 -0.0846529 0.188366
CAG C 0.940864 -0.0770736 0.172767
CAH C 0.949282 -0.0532913 0.177796
CAK C 0.975433 -0.0494005 0.170896
CAA C 0.982402 -0.0243718 0.174887
NAI N 0.992837 -0.0644076 0.181232
CAJ C 1.01081 -0.0751366 0.171379
OAD O 1.01273 -0.0732334 0.153558
NAC N 1.02629 -0.0881226 0.181729
CAA C 1.08472 0.045274 0.201172
CAI C 1.06537 0.0353703 0.187489
CAB C 1.04705 0.0537965 0.181933
CAF C 1.07819 0.0262246 0.169156
CAJ C 1.05968 0.0148724 0.155341
CAC C 1.07386 0.00392442 0.138223
NAG N 1.04552 -0.00254329 0.166116
CAH C 1.02066 -0.00429497 0.164537
OAE O 1.00866 0.00850572 0.153909
NAD N 1.00969 -0.0208179 0.174872
CAG C 1.04534 -0.0366841 0.0647037
CAE C 1.06733 -0.0390252 0.0544704
CAL C 1.07237 -0.0249108 0.0385649
OAD O 1.09381 -0.0270499 0.028507
CAF C 1.05552 -0.00855624 0.0329951
CAH C 1.03362 -0.00616454 0.0431991
CAM C 1.02851 -0.0200937 0.0590461
CAI C 1.00481 -0.0172978 0.0699373
CAN C 1.00826 -0.000538976 0.0870854
CAA C 0.983135 0.00340229 0.0969678
NAJ N 1.02588 -0.00995421 0.101397
CAK C 1.04131 0.00316648 0.112172
OAC O 1.04131 0.024035 0.11071
NAB N 1.05644 -0.00776462 0.124744
CAA C 0.946806 0.0457793 0.191217
CAI C 0.952308 0.0464025 0.169376
CAB C 0.928284 0.0490637 0.158046
CAF C 0.969345 0.0665804 0.165239
CAJ C 0.977579 0.0672709 0.143822
CAC C 0.999824 0.0842824 0.141702
NAG N 0.984896 0.0444992 0.13755
CAH C 0.979138 0.036044 0.119788
OAE O 0.967217 0.0469583 0.107727
NAD N 0.986858 0.0151082 0.116016
NAB N 1.05341 0.133969 0.0383456
CAI C 1.04299 0.147258 0.0516782
OAD O 1.04591 0.16779 0.0519121
CAF C 1.02669 0.135923 0.0670135
CAG C 1.01165 0.117025 0.0573942
CAK C 0.992727 0.106734 0.07156
CAA C 0.978477 0.0876678 0.0601426
NAH N 1.00483 0.0959209 0.0885034
CAJ C 0.996156 0.097622 0.106938
OAE O 0.978331 0.10948 0.110929
NAC N 1.00775 0.0853603 0.120782
NAB N 0.81592 0.0199758 0.0708291
CAE C 0.834333 0.0379641 0.0708291
CAF C 0.857092 0.0303848 0.0818079
CAG C 0.877044 0.0479352 0.0795858
CAH C 0.885884 0.055245 0.0996577
CAK C 0.901857 0.0760461 0.0974064
CAA C 0.903819 0.0886279 0.117508
NAI N 0.926798 0.0695784 0.0912079
CAJ C 0.93914 0.0812675 0.0774515
OAD O 0.929604 0.0971167 0.0686654
NAC N 0.962431 0.0748671 0.0736944
CAA C 0.971857 0.194789 0.137565
CAI C 0.952326 0.179007 0.128954
CAB C 0.927055 0.187244 0.13486
CAF C 0.954545 0.179058 0.106558
CAJ C 0.936004 0.163091 0.0970702
CAC C 0.942221 0.161491 0.0745423
NAG N 0.938003 0.140605 0.105593
CAH C 0.918399 0.12708 0.108166
OAE O 0.897474 0.133161 0.103868
NAD N 0.922818 0.106465 0.115724
CAA C 0.861273 0.121809 0.0240336
CAG C 0.864849 0.132386 0.0442079
CAB C 0.848894 0.119754 0.0597332
NAE N 0.890854 0.130752 0.0504209
CAF C 0.903104 0.148252 0.0587391
OAD O 0.893568 0.166931 0.0606396
NAC N 0.926321 0.144243 0.0647183
CAA C 0.868828 0.174696 0.161174
CAM C 0.855973 0.167419 0.142506
CAB C 0.829106 0.162148 0.147228
CAH C 0.85766 0.186671 0.127361
CAN C 0.843979 0.180506 0.108444
NAJ N 0.854579 0.159992 0.0998332
CAL C 0.844034 0.149498 0.0847463
OAF O 0.824558 0.15637 0.0773784
NAD N 0.855203 0.130836 0.0783871
CAG C 0.846345 0.199926 0.0939856
NAI N 0.871726 0.200213 0.0855796
CAK C 0.886892 0.218117 0.0871731
OAE O 0.880932 0.235027 0.0962515
NAC N 0.909138 0.216685 0.0787672
OAF O 0.948952 0.253672 0.219592
CAJ C 0.967052 0.26142 0.227545
NAH N 0.977084 0.280806 0.221624
CAL C 0.967162 0.294146 0.205529
CAC C 0.981705 0.316076 0.203716
CAD C 0.967951 0.280739 0.186436
NAI N 0.977744 0.251011 0.242588
CAM C 0.969234 0.229503 0.250555
CAE C 0.956874 0.232619 0.270671
CAG C 0.992562 0.215102 0.251944
CAK C 0.987042 0.190326 0.256315
CAB C 0.973397 0.179294 0.239298
CAA C 1.01063 0.177441 0.261242
OAD O 0.852397 0.291923 0.327524
CAJ C 0.87378 0.296201 0.321954
OAE O 0.888415 0.309524 0.329907
CAF C 0.883225 0.283501 0.304616
CAG C 0.873835 0.294803 0.285772
CAK C 0.882968 0.281009 0.2682
CAA C 0.878126 0.293456 0.248567
NAH N 0.909633 0.277051 0.270218
CAI C 0.919261 0.256199 0.269472
OAC O 0.906258 0.239491 0.267031
NAB N 0.943578 0.254464 0.271358
NAB N 0.907432 0.266995 0.11951
CAE C 0.908973 0.262279 0.14062
CAF C 0.88603 0.249984 0.147623
CAG C 0.883958 0.251533 0.169946
CAH C 0.900463 0.233949 0.179477
CAK C 0.893109 0.231086 0.201143
CAA C 0.906625 0.210436 0.209724
NAI N 0.899748 0.251668 0.212019
CAJ C 0.883976 0.261976 0.224314
OAD O 0.863125 0.254632 0.227004
NAC N 0.892174 0.280941 0.233305
CAA C 0.947558 0.158964 0.301034
CAI C 0.931126 0.16139 0.283009
CAB C 0.931731 0.139359 0.271197
CAF C 0.90481 0.166779 0.289675
CAJ C 0.887846 0.170502 0.271943
CAC C 0.861383 0.174409 0.279501
NAG N 0.89608 0.190343 0.260554
CAH C 0.897034 0.190056 0.240702
OAE O 0.891495 0.173079 0.231346
NAD N 0.904113 0.20914 0.23158
CAG C 0.76149 0.144665 0.201289
CAE C 0.750744 0.134003 0.185486
CAL C 0.750267 0.144715 0.167373
OAD O 0.739722 0.134559 0.151716
CAF C 0.760555 0.165904 0.165165
CAH C 0.771357 0.176599 0.180925
CAM C 0.771962 0.166055 0.199023
CAI C 0.784102 0.177778 0.21601
CAN C 0.809392 0.167133 0.220148
CAA C 0.825787 0.168632 0.201464
NAJ N 0.821771 0.179513 0.23598
CAK C 0.834718 0.169238 0.250394
OAC O 0.836112 0.148505 0.251827
NAB N 0.845703 0.182915 0.263332
CAA C 0.950034 0.130264 0.185179
CAI C 0.92214 0.128108 0.188483
CAB C 0.910275 0.118389 0.170048
CAF C 0.917353 0.112629 0.206347
CAJ C 0.889625 0.110743 0.211376
CAC C 0.886195 0.097942 0.231521
NAG N 0.879282 0.133649 0.212765
CAH C 0.857495 0.138871 0.205324
OAE O 0.844658 0.124706 0.197079
NAD N 0.850526 0.16048 0.206961
NAB N 0.764535 0.0451729 0.276387
CAI C 0.778967 0.0318838 0.266227
OAD O 0.779371 0.0114701 0.2682
CAF C 0.796444 0.0433034 0.252426
CAG C 0.782562 0.0607527 0.240512
CAK C 0.799379 0.0711111 0.224972
CAA C 0.783791 0.0874825 0.212005
NAH N 0.819295 0.0846529 0.234006
CAJ C 0.843392 0.0828002 0.22832
OAE O 0.850178 0.0685342 0.216186
NAC N 0.859549 0.0968472 0.236989
NAB N 0.779426 0.129135 0.0827728
CAE C 0.779683 0.121185 0.103254
CAF C 0.805009 0.111619 0.108254
CAG C 0.80499 0.100199 0.128252
CAH C 0.831729 0.0949271 0.133647
CAK C 0.832994 0.0804422 0.151994
CAA C 0.860503 0.0739408 0.156336
NAI N 0.823476 0.0929902 0.168791
CAJ C 0.806934 0.0839792 0.181115
OAD O 0.798022 0.0650814 0.178264
NAC N 0.800351 0.0965272 0.196596
CAA C 0.906185 -0.0148555 0.228013
CAI C 0.892871 -0.00198747 0.211639
CAB C 0.899638 -0.0122449 0.19186
CAF C 0.865307 -0.00367177 0.215236
CAJ C 0.850324 0.00643403 0.198424
CAC C 0.822522 0.00592874 0.204417
NAG N 0.857036 0.0302163 0.194681
CAH C 0.856981 0.0392273 0.176481
OAE O 0.853277 0.027673 0.161642
NAD N 0.86186 0.061258 0.175136
CAA C 0.755842 0.0212896 0.13565
CAG C 0.782709 0.0157145 0.13948
CAB C 0.799177 0.0283468 0.124583
NAE N 0.789916 0.0229907 0.159318
CAF C 0.801781 0.00941524 0.172036
OAD O 0.806714 -0.0102069 0.168104
NAC N 0.807888 0.0183083 0.189331
CAA C 0.932758 -0.00821938 0.138574
CAM C 0.908202 -0.00705722 0.127697
CAB C 0.912805 -0.00695616 0.105578
CAH C 0.892284 -0.0276057 0.133501
CAN C 0.866719 -0.0261067 0.124013
NAJ N 0.854726 -0.00527186 0.130299
CAL C 0.833306 0.00139797 0.122668
OAF O 0.822889 -0.00941524 0.109452
NAD N 0.824283 0.0206832 0.129378
CAG C 0.851095 -0.0463519 0.130197
NAI N 0.842219 -0.0430507 0.150634
CAK C 0.848931 -0.056643 0.165619
OAE O 0.862905 -0.0726102 0.163177
NAC N 0.839871 -0.0520617 0.183235
OAF O 1.1655 0.252477 0.306955
CAJ C 1.14384 0.254851 0.302716
NAH N 1.13146 0.273042 0.308373
CAL C 1.143 0.290879 0.319878
CAC C 1.12789 0.312404 0.318153
CAD C 1.14523 0.283485 0.341178
NAI N 1.13186 0.239423 0.292219
CAM C 1.14373 0.218521 0.285743
CAE C 1.15266 0.219953 0.264443
CAG C 1.12413 0.200331 0.288316
CAK C 1.12842 0.185795 0.306575
CAB C 1.13348 0.199977 0.324805
CAA C 1.10669 0.170097 0.309937
OAD O 1.26178 0.258894 0.196289
CAJ C 1.2454 0.27188 0.203116
OAE O 1.22789 0.280183 0.193556
CAF C 1.24843 0.279695 0.224343
CAG C 1.22286 0.285 0.233173
CAK C 1.21984 0.274996 0.253874
CAA C 1.22609 0.292512 0.270291
NAH N 1.19402 0.267888 0.255584
CAI C 1.18749 0.246565 0.259794
OAC O 1.20289 0.231827 0.263317
NAB N 1.16348 0.242287 0.260291
NAB N 1.20229 0.31077 0.396979
CAE C 1.20498 0.300816 0.377419
CAF C 1.22668 0.284714 0.376775
CAG C 1.23071 0.276309 0.355812
CAH C 1.21303 0.257176 0.351412
CAK C 1.21929 0.2468 0.331442
CAA C 1.20678 0.223254 0.329819
NAI N 1.21019 0.261555 0.315683
CAJ C 1.22505 0.270296 0.301751
OAD O 1.24744 0.266759 0.301619
NAC N 1.21404 0.283552 0.288287
CAA C 1.15985 0.142155 0.255262
CAI C 1.1768 0.150037 0.271782
CAB C 1.17867 0.131375 0.287351
CAF C 1.20219 0.155225 0.263113
CAJ C 1.2196 0.165112 0.278463
CAC C 1.24536 0.16752 0.268946
NAG N 1.21124 0.187783 0.285261
CAH C 1.21285 0.194099 0.304382
OAE O 1.22041 0.181079 0.316998
NAD N 1.20603 0.215102 0.309119
CAG C 1.34517 0.159486 0.350096
CAE C 1.35525 0.152412 0.367697
CAL C 1.35569 0.166864 0.38372
OAD O 1.36558 0.159924 0.400897
CAF C 1.34592 0.188322 0.382155
CAH C 1.33579 0.195463 0.364539
CAM C 1.33548 0.181012 0.348371
CAI C 1.32419 0.188524 0.329395
CAN C 1.29846 0.177845 0.327319
CAA C 1.28213 0.185222 0.344804
NAJ N 1.28643 0.185374 0.309221
CAK C 1.27263 0.171243 0.297964
OAC O 1.27014 0.150997 0.302029
NAB N 1.26194 0.180287 0.282161
CAA C 1.15763 0.158055 0.375942
CAI C 1.18538 0.15445 0.372785
CAB C 1.1982 0.153271 0.392549
CAF C 1.18936 0.132521 0.361235
CAJ C 1.21699 0.128293 0.356733
CAC C 1.21909 0.107526 0.342523
NAG N 1.22747 0.148286 0.347479
CAH C 1.25019 0.156404 0.351952
OAE O 1.26361 0.147292 0.364086
NAD N 1.25738 0.174813 0.342362
NAB N 1.36868 0.0942197 0.324059
CAI C 1.36736 0.082817 0.340827
OAD O 1.38212 0.0854614 0.354321
CAF C 1.34713 0.0648624 0.342421
CAG C 1.32252 0.0731491 0.333693
CAK C 1.30631 0.0845855 0.349423
CAA C 1.3209 0.104275 0.359467
NAH N 1.285 0.0945061 0.339556
CAJ C 1.26203 0.0941018 0.346821
OAE O 1.2567 0.0842824 0.362244
NAC N 1.24507 0.104881 0.336164
NAB N 1.32646 0.180001 0.477778
CAE C 1.32743 0.169323 0.458247
CAF C 1.30154 0.167268 0.4499
CAG C 1.30055 0.148488 0.434594
CAH C 1.2737 0.141751 0.431597
CAK C 1.27181 0.120781 0.419054
CAA C 1.24401 0.113808 0.417548
NAI N 1.28087 0.12543 0.399099
CAJ C 1.2977 0.11236 0.390137
OAD O 1.30726 0.0960219 0.398412
NAC N 1.30381 0.118103 0.371717
CAA C 1.1917 0.00518764 0.374319
CAI C 1.20542 0.0221317 0.386965
CAB C 1.19733 0.0193189 0.408396
CAF C 1.23315 0.0180389 0.384816
CAJ C 1.24815 0.0335344 0.398529
CAC C 1.27623 0.0295426 0.394771
NAG N 1.24348 0.0575188 0.394596
CAH C 1.24445 0.0731491 0.408879
OAE O 1.24733 0.0679278 0.426158
NAD N 1.24181 0.094944 0.403441
CAA C 1.34183 0.0748166 0.454139
CAG C 1.31509 0.0669172 0.452926
CAB C 1.29776 0.0843666 0.463335
NAE N 1.30788 0.0648287 0.432108
CAF C 1.29618 0.0464867 0.424711
OAD O 1.29085 0.0300816 0.435047
NAC N 1.29063 0.0471941 0.405546
CAA C 1.16421 0.0393116 0.459037
CAM C 1.18919 0.046234 0.467092
CAB C 1.18662 0.0539144 0.488509
CAH C 1.20617 0.026073 0.465791
CAN C 1.23024 0.0312101 0.475951
NAJ N 1.24296 0.049131 0.46522
CAL C 1.26328 0.0586979 0.471887
OAF O 1.27216 0.0535776 0.48788
NAD N 1.27302 0.0749177 0.460557
CAG C 1.2456 0.00988684 0.475746
NAI N 1.25464 0.00559188 0.455601
CAK C 1.2478 -0.0126154 0.444871
OAE O 1.23227 -0.0259887 0.450631
NAC N 1.25824 -0.0152934 0.427693
OAF O 1.08787 -0.0135418 0.396657
CAJ C 1.08215 -0.0261572 0.383383
NAH N 1.09506 -0.0448192 0.379626
CAL C 1.11677 -0.050748 0.391029
CAC C 1.12268 -0.0757767 0.388719
CAD C 1.13819 -0.0361282 0.384246
NAI N 1.06267 -0.0218959 0.372185
CAM C 1.0476 -0.0018022 0.37467
CAE C 1.02101 -0.00800043 0.379436
CAG C 1.04941 0.0101563 0.354891
CAK C 1.06522 0.0314459 0.355329
CAB C 1.08888 0.0284141 0.367083
CAA C 1.07109 0.0389579 0.33441
OAD O 0.93947 -0.0269993 0.471711
CAJ C 0.949557 -0.0338039 0.456391
OAE O 0.940882 -0.0479352 0.444754
CAF C 0.974039 -0.0233444 0.451055
CAG C 0.994726 -0.0396316 0.457165
CAK C 1.01945 -0.031328 0.448759
CAA C 1.04109 -0.0439939 0.458847
NAH N 1.01952 -0.0356735 0.427474
CAI C 1.02062 -0.0188136 0.414142
OAC O 1.02203 0.00111164 0.418966
NAB N 1.02025 -0.0247255 0.395429
NAB N 1.19847 -0.0636497 0.430954
CAE C 1.18265 -0.0434549 0.4305
CAF C 1.158 -0.0483057 0.440266
CAG C 1.14896 -0.0270667 0.450645
CAH C 1.14118 -0.00946577 0.435398
CAK C 1.11609 -0.000101058 0.440924
CAA C 1.10879 0.0194368 0.426816
NAI N 1.09808 -0.0184599 0.439126
CAJ C 1.07927 -0.0213064 0.451786
OAD O 1.07606 -0.00850572 0.465864
NAC N 1.06418 -0.0387389 0.447941
CAA C 0.989077 0.0666646 0.408046
CAI C 1.01321 0.0625886 0.419273
CAB C 1.02904 0.0837939 0.418381
CAF C 1.0071 0.0565925 0.44069
CAJ C 1.03063 0.0515396 0.452517
CAC C 1.02354 0.0408106 0.472647
NAG N 1.04595 0.0356061 0.44145
CAH C 1.07061 0.037543 0.439754
OAE O 1.08218 0.0529544 0.447561
NAD N 1.0818 0.0220138 0.42841
CAG C 1.12121 0.0966788 0.536283
CAE C 1.13775 0.110709 0.545771
CAL C 1.15292 0.10217 0.560507
OAD O 1.16885 0.115981 0.56998
CAF C 1.15125 0.0794821 0.565755
CAH C 1.1346 0.0653677 0.556165
CAM C 1.11976 0.073806 0.54121
CAI C 1.10172 0.0579062 0.53124
CAN C 1.09733 0.063936 0.509881
CAA C 1.12193 0.0641718 0.498157
NAJ N 1.08116 0.0471772 0.500759
CAK C 1.05935 0.0528533 0.492763
OAC O 1.0511 0.0722733 0.493757
NAB N 1.04674 0.0362125 0.483874
CAA C 1.15473 0.0707406 0.393222
CAI C 1.15066 0.0792463 0.414317
CAB C 1.17469 0.0885605 0.42227
CAF C 1.13076 0.097841 0.413995
CAJ C 1.1251 0.106953 0.434637
CAC C 1.10458 0.125042 0.432459
NAG N 1.11683 0.0882573 0.447575
CAH C 1.12468 0.0861014 0.466595
OAE O 1.13935 0.0994916 0.473992
NAD N 1.11595 0.0682142 0.476886
NAB N 1.04622 0.210807 0.508171
CAI C 1.06612 0.219414 0.499619
OAD O 1.07221 0.239457 0.500832
CAF C 1.08149 0.202638 0.488289
CAG C 1.09317 0.186469 0.502821
CAK C 1.11208 0.171327 0.492514
CAA C 1.12607 0.157263 0.508156
NAH N 1.10017 0.15541 0.479415
CAJ C 1.10903 0.15024 0.461741
OAE O 1.12721 0.159975 0.454636
NAC N 1.09693 0.133868 0.452034
NAB N 1.22202 0.130719 0.545727
CAE C 1.23273 0.11625 0.530582
CAF C 1.22875 0.126424 0.510145
CAG C 1.21749 0.108722 0.4969
CAH C 1.21874 0.116419 0.475498
CAK C 1.20223 0.137018 0.471784
CAA C 1.20073 0.14074 0.449213
NAI N 1.17746 0.132925 0.479679
CAJ C 1.16515 0.147898 0.491242
OAD O 1.17381 0.166274 0.496008
NAC N 1.14292 0.141549 0.497499
CAA C 1.13297 0.229974 0.389743
CAI C 1.15178 0.22002 0.403923
CAB C 1.17672 0.230749 0.399874
CAF C 1.14377 0.224955 0.425004
CAJ C 1.16253 0.216028 0.439783
CAC C 1.15426 0.223827 0.460586
NAG N 1.16288 0.191286 0.439959
CAH C 1.18351 0.179058 0.443336
OAE O 1.20397 0.187783 0.444827
NAD N 1.18054 0.156573 0.444578
CAA C 1.22499 0.210891 0.52684
CAG C 1.22604 0.21143 0.504472
CAB C 1.24472 0.193156 0.496578
NAE N 1.20161 0.206243 0.496081
CAF C 1.19055 0.219447 0.482778
OAD O 1.19946 0.237621 0.477471
NAC N 1.16902 0.211935 0.475702
CAA C 1.2381 0.206108 0.382565
CAM C 1.25094 0.205114 0.402593
CAB C 1.27775 0.198192 0.399567
CAH C 1.2492 0.228644 0.412285
CAN C 1.26114 0.229048 0.432752
NAJ N 1.2489 0.212677 0.445792
CAL C 1.25549 0.210184 0.464533
OAF O 1.27269 0.220946 0.471653
NAD N 1.24296 0.194874 0.475044
CAG C 1.25813 0.252931 0.441304
NAI N 1.23172 0.256452 0.446947
CAK C 1.21687 0.271711 0.438029
OAE O 1.22427 0.283956 0.424697
NAC N 1.1935 0.272907 0.444111
OAF O 1.64075 -0.205131 0.382989
CAJ C 1.64281 -0.209443 0.365417
NAH N 1.6647 -0.211076 0.356762
CAL C 1.68722 -0.206024 0.367171
CAC C 1.70923 -0.217275 0.357318
CAD C 1.68994 -0.180439 0.367083
NAI N 1.62333 -0.213451 0.354248
CAM C 1.59815 -0.212053 0.361674
CAE C 1.5864 -0.235347 0.363487
CAG C 1.58431 -0.198377 0.34609
CAK C 1.58251 -0.172775 0.349453
CAB C 1.60415 -0.162434 0.360241
CAA C 1.57855 -0.160851 0.329907
OAD O 1.55335 -0.314695 0.452107
CAJ C 1.56822 -0.310972 0.438731
OAE O 1.57528 -0.32512 0.426568
CAF C 1.57719 -0.286819 0.436304
CAG C 1.60565 -0.286398 0.436743
CAK C 1.6153 -0.263643 0.428454
CAA C 1.64314 -0.260208 0.433658
NAH N 1.61282 -0.263728 0.407051
CAI C 1.60004 -0.247946 0.39695
OAC O 1.58926 -0.232248 0.405166
NAB N 1.60006 -0.250203 0.377419
NAB N 1.74532 -0.143132 0.41094
CAE C 1.72264 -0.156202 0.413001
CAF C 1.71112 -0.152328 0.433146
CAG C 1.69032 -0.169154 0.436509
CAH C 1.66777 -0.160969 0.425749
CAK C 1.64607 -0.17707 0.428629
CAA C 1.62427 -0.167436 0.416495
NAI N 1.65174 -0.200095 0.421597
CAJ C 1.64596 -0.218336 0.432094
OAD O 1.63672 -0.216702 0.448394
NAC N 1.65104 -0.238716 0.4242
CAA C 1.5016 -0.183302 0.37198
CAI C 1.52289 -0.17889 0.386351
CAB C 1.52359 -0.153676 0.390854
CAF C 1.51834 -0.192734 0.404888
CAJ C 1.53611 -0.186839 0.42148
CAC C 1.52923 -0.201055 0.43993
NAG N 1.56169 -0.192111 0.415911
CAH C 1.58003 -0.176986 0.418674
OAE O 1.57589 -0.157903 0.425223
NAD N 1.60318 -0.183471 0.414317
CAG C 1.56501 -0.197114 0.52662
CAE C 1.54895 -0.210773 0.537058
CAL C 1.52659 -0.202268 0.543534
OAD O 1.51091 -0.215793 0.554002
CAF C 1.52012 -0.180069 0.539324
CAH C 1.53617 -0.166291 0.528755
CAM C 1.55847 -0.174881 0.522161
CAI C 1.57616 -0.160194 0.511563
CAN C 1.56749 -0.15413 0.490979
CAA C 1.58665 -0.137624 0.482003
NAJ N 1.56608 -0.17446 0.478626
CAK C 1.54741 -0.177913 0.46601
OAC O 1.53011 -0.164741 0.464592
NAB N 1.54803 -0.196659 0.455367
CAA C 1.59397 -0.0878026 0.384494
CAI C 1.58649 -0.0901943 0.405911
CAB C 1.59839 -0.0713806 0.417826
CAF C 1.55841 -0.0885437 0.407198
CAJ C 1.54889 -0.0917944 0.428147
CAC C 1.52052 -0.095264 0.427094
NAG N 1.56067 -0.111888 0.436918
CAH C 1.56813 -0.113033 0.455894
OAE O 1.56522 -0.0972852 0.467443
NAD N 1.57921 -0.132403 0.461419
NAB N 1.42412 -0.0447519 0.488026
CAI C 1.44108 -0.054386 0.499604
OAD O 1.45118 -0.0445834 0.513273
CAF C 1.44741 -0.0784547 0.494546
CAG C 1.47046 -0.085933 0.505905
CAK C 1.49393 -0.0784547 0.495058
CAA C 1.51647 -0.0800716 0.509428
NAH N 1.49839 -0.0933439 0.478056
CAJ C 1.50629 -0.0855288 0.460528
OAE O 1.50941 -0.0651824 0.457209
NAC N 1.51062 -0.101075 0.446727
NAB N 1.67431 0.0111838 0.504049
CAE C 1.65302 0.00591189 0.491812
CAF C 1.64538 -0.0187631 0.494517
CAG C 1.61737 -0.0204306 0.495993
CAH C 1.60734 -0.0330797 0.478465
CAK C 1.57926 -0.0310922 0.478012
CAA C 1.5707 -0.0249782 0.456712
NAI N 1.5682 -0.052786 0.48348
CAJ C 1.54831 -0.0545882 0.495467
OAD O 1.53892 -0.0380483 0.503435
NAC N 1.5395 -0.0755745 0.498464
CAA C 1.44374 -0.0152598 0.418133
CAI C 1.46725 -0.0103921 0.429375
CAB C 1.4786 0.0113017 0.421568
CAF C 1.46105 -0.00800043 0.451055
CAJ C 1.48363 -0.00163377 0.463101
CAC C 1.47627 -0.00224012 0.485219
NAG N 1.50352 -0.0179883 0.459519
CAH C 1.5274 -0.0118575 0.458861
OAE O 1.53393 0.00789937 0.460849
NAD N 1.54376 -0.0282794 0.455557
CAA C 1.55069 0.0364651 0.541195
CAG C 1.54418 0.0375094 0.519486
CAB C 1.56806 0.0382168 0.50649
NAE N 1.52984 0.0173483 0.513916
CAF C 1.50954 0.0188305 0.502674
OAD O 1.50134 0.0372062 0.497441
NAC N 1.49853 -0.00067372 0.49785
CAA C 1.52802 0.047312 0.39635
CAM C 1.54181 0.0554977 0.414361
CAB C 1.56296 0.0709259 0.407987
CAH C 1.52382 0.0684163 0.427518
CAN C 1.5358 0.0754061 0.447034
NAJ N 1.54304 0.0554808 0.45851
CAL C 1.55375 0.0575357 0.47617
OAF O 1.55876 0.0762146 0.482997
NAD N 1.55929 0.0384863 0.485819
CAG C 1.51686 0.0888805 0.458671
NAI N 1.49848 0.072947 0.466945
CAK C 1.47537 0.0710775 0.460177
OAE O 1.46802 0.0823454 0.446391
NAC N 1.46074 0.0559693 0.468861
OAF O 1.3973 -0.0331976 0.316633
CAJ C 1.4017 -0.0435223 0.301356
NAH N 1.38439 -0.0554303 0.292131
CAL C 1.35907 -0.056003 0.298944
CAC C 1.34588 -0.0349829 0.291444
CAD C 1.34661 -0.0775452 0.291766
NAI N 1.42395 -0.0438255 0.293316
CAM C 1.44537 -0.0322375 0.301561
CAE C 1.45601 -0.0162535 0.286138
CAG C 1.46426 -0.0508153 0.306034
CAK C 1.46894 -0.056323 0.327714
CAB C 1.49591 -0.0630433 0.330199
CAA C 1.46266 -0.0373072 0.341909
OAD O 1.45698 0.0879878 0.209373
CAJ C 1.4409 0.0813517 0.220908
OAE O 1.41867 0.0796 0.217019
CAF C 1.44896 0.0787073 0.241944
CAG C 1.4274 0.0732334 0.255409
CAK C 1.43769 0.0639529 0.275042
CAA C 1.42692 0.0765851 0.29333
NAH N 1.43085 0.0403558 0.277089
CAI C 1.44774 0.0241865 0.280495
OAC O 1.46983 0.028532 0.281357
NAB N 1.43939 0.0032507 0.283097
NAB N 1.43328 0.0863877 0.421919
CAE C 1.43462 0.082396 0.400619
CAF C 1.45047 0.0620159 0.396014
CAG C 1.45344 0.06018 0.373749
CAH C 1.4642 0.0371388 0.368077
CAK C 1.47253 0.0384526 0.346573
CAA C 1.48669 0.0170283 0.340667
NAI N 1.45083 0.041737 0.334073
CAJ C 1.45034 0.0581084 0.320361
OAD O 1.4684 0.0702185 0.317291
NAC N 1.42932 0.0608874 0.310376
CAA C 1.51093 -0.0438086 0.248289
CAI C 1.51796 -0.0335344 0.268069
CAB C 1.53301 -0.0504616 0.279764
CAF C 1.53265 -0.0125143 0.264151
CAJ C 1.54033 -0.000303174 0.283243
CAC C 1.55836 0.0182915 0.276548
NAG N 1.51871 0.00993737 0.293082
CAH C 1.5141 0.00741092 0.312554
OAE O 1.52727 -0.00424444 0.323358
NAD N 1.49424 0.0183252 0.319688
CAG C 1.63533 0.064475 0.301239
CAE C 1.65702 0.0623865 0.290509
CAL C 1.67617 0.0775452 0.293491
OAD O 1.69751 0.0756251 0.283053
CAF C 1.67378 0.0943882 0.307335
CAH C 1.65211 0.0966114 0.317861
CAM C 1.63279 0.0817896 0.314996
CAI C 1.60972 0.0851919 0.326925
CAN C 1.59524 0.0634476 0.330141
CAA C 1.57838 0.0660751 0.348663
NAJ N 1.57868 0.0592705 0.31349
CAK C 1.578 0.0395474 0.303651
OAC O 1.59234 0.0237149 0.307291
NAB N 1.56059 0.0378294 0.28988
CAA C 1.51119 -0.0352187 0.391453
CAI C 1.53142 -0.0187631 0.385795
CAB C 1.54726 -0.0135081 0.403718
CAF C 1.54682 -0.0296774 0.369817
CAJ C 1.56831 -0.0149397 0.363925
CAC C 1.58242 -0.0273867 0.347099
NAG N 1.55971 0.0070909 0.356367
CAH C 1.57303 0.0260898 0.358239
OAE O 1.59271 0.0264435 0.367156
NAD N 1.56389 0.0448698 0.349891
NAB N 1.71937 0.0283468 0.300947
CAI C 1.71864 0.0122785 0.31406
OAD O 1.72995 -0.00550766 0.31273
CAF C 1.70349 0.017702 0.331734
CAG C 1.67725 0.014805 0.325726
CAK C 1.66049 0.0145524 0.343488
CAA C 1.66032 0.0383178 0.354072
NAH N 1.63571 0.00885942 0.336719
CAJ C 1.62232 -0.00771409 0.345052
OAE O 1.63028 -0.0190326 0.358794
NAC N 1.59993 -0.0112848 0.337889
NAB N 1.61092 0.0968136 0.475615
CAE C 1.62616 0.084434 0.461449
CAF C 1.61348 0.0625381 0.455762
CAG C 1.6285 0.0504785 0.440339
CAH C 1.61515 0.0289531 0.434652
CAK C 1.6305 0.0160514 0.419799
CAA C 1.62109 -0.00897732 0.4186
NAI N 1.62786 0.0258877 0.400239
CAJ C 1.64714 0.0291215 0.388251
OAD O 1.66841 0.0257698 0.393646
NAC N 1.64196 0.0368862 0.370197
CAA C 1.67149 -0.106633 0.35894
CAI C 1.66912 -0.0869941 0.373574
CAB C 1.67389 -0.095803 0.394391
CAF C 1.68779 -0.0688373 0.368238
CAJ C 1.68794 -0.0494847 0.383266
CAC C 1.7071 -0.0314627 0.376629
NAG N 1.66346 -0.0386547 0.384334
CAH C 1.65427 -0.0304521 0.401452
OAE O 1.66555 -0.0324059 0.41689
NAD N 1.63217 -0.0200769 0.400868
CAA C 1.73388 0.0376273 0.436523
CAG C 1.72051 0.0149734 0.43626
CAB C 1.69872 0.0149566 0.451084
NAE N 1.71042 0.0105606 0.416525
CAF C 1.71543 -0.00848887 0.406481
OAD O 1.72962 -0.0228391 0.41287
NAC N 1.70444 -0.0108974 0.388968
CAA C 1.63892 -0.105353 0.449534
CAM C 1.65262 -0.0852424 0.458028
CAB C 1.64983 -0.0855119 0.480234
CAH C 1.67996 -0.0870783 0.452677
CAN C 1.69445 -0.0674394 0.461873
NAJ N 1.68673 -0.0462172 0.45278
CAL C 1.6957 -0.0261403 0.458627
OAF O 1.71033 -0.024675 0.472369
NAD N 1.68768 -0.00789937 0.448979
CAG C 1.7219 -0.0713806 0.458452
NAI N 1.72849 -0.0657382 0.437722
CAK C 1.73808 -0.0813012 0.425018
OAE O 1.74087 -0.101142 0.429696
NAC N 1.74386 -0.0743113 0.406964
OAF O 1.31982 -0.111113 0.23041
CAJ C 1.34005 -0.103029 0.234591
NAH N 1.34595 -0.0816212 0.230235
CAL C 1.32908 -0.0662772 0.220148
CAC C 1.31087 -0.0562051 0.234693
CAD C 1.34372 -0.0477162 0.209578
NAI N 1.35701 -0.11492 0.243962
CAM C 1.35437 -0.138551 0.24978
CAE C 1.34355 -0.140774 0.270539
CAG C 1.38091 -0.147124 0.249576
CAK C 1.38801 -0.161726 0.23196
CAB C 1.37625 -0.154737 0.21256
CAA C 1.41577 -0.162316 0.230015
OAD O 1.21775 -0.159672 0.328387
CAJ C 1.23238 -0.144968 0.322583
OAE O 1.23702 -0.126963 0.331091
CAF C 1.24716 -0.150492 0.304601
CAG C 1.23554 -0.138955 0.286722
CAK C 1.25199 -0.143115 0.268595
CAA C 1.23935 -0.133818 0.249766
NAH N 1.27614 -0.131881 0.271431
CAI C 1.29802 -0.142845 0.26915
OAC O 1.29904 -0.162872 0.26456
NAB N 1.31856 -0.130887 0.27206
NAB N 1.25523 -0.131796 0.123194
CAE C 1.24951 -0.14202 0.142272
CAF C 1.27218 -0.153591 0.150693
CAG C 1.26899 -0.158139 0.172621
CAH C 1.29207 -0.170316 0.179975
CAK C 1.29042 -0.175942 0.20202
CAA C 1.3165 -0.183521 0.208979
NAI N 1.28267 -0.155916 0.213028
CAJ C 1.26284 -0.155899 0.224986
OAD O 1.25017 -0.172826 0.22753
NAC N 1.25789 -0.136428 0.233948
CAA C 1.38905 -0.193408 0.304017
CAI C 1.37592 -0.198916 0.285012
CAB C 1.39294 -0.212222 0.271899
CAF C 1.35267 -0.21239 0.289734
CAJ C 1.34049 -0.221536 0.271168
CAC C 1.3192 -0.237621 0.277483
NAG N 1.32956 -0.203261 0.259473
CAH C 1.33053 -0.203009 0.239605
OAE O 1.34258 -0.217106 0.230205
NAD N 1.31784 -0.186368 0.230659
CAG C 1.29118 -0.327866 0.201377
CAE C 1.29497 -0.344641 0.187372
CAL C 1.28613 -0.341829 0.168338
OAD O 1.28971 -0.358385 0.154727
CAF C 1.27377 -0.322122 0.163207
CAH C 1.26983 -0.305263 0.177241
CAM C 1.27878 -0.307991 0.196275
CAI C 1.27463 -0.28975 0.211435
CAN C 1.29904 -0.277893 0.216142
CAA C 1.30874 -0.266035 0.197459
NAJ N 1.29514 -0.260848 0.231302
CAK C 1.30946 -0.259045 0.247412
OAC O 1.32661 -0.272183 0.250716
NAB N 1.30376 -0.242522 0.260072
CAA C 1.40878 -0.191404 0.16863
CAI C 1.39419 -0.212491 0.175209
CAB C 1.38857 -0.227178 0.157549
CAF C 1.40972 -0.225545 0.190296
CAJ C 1.39807 -0.248148 0.195909
CAC C 1.41324 -0.258506 0.21294
NAG N 1.37238 -0.244847 0.20221
CAH C 1.35375 -0.2579 0.195792
OAE O 1.35698 -0.273092 0.18379
NAD N 1.33125 -0.253066 0.202649
NAB N 1.45769 -0.363186 0.230176
CAI C 1.43477 -0.368053 0.225834
OAD O 1.4289 -0.382521 0.213861
CAF C 1.41588 -0.354646 0.236886
CAG C 1.3907 -0.356853 0.226858
CAK C 1.38771 -0.339218 0.210397
CAA C 1.36204 -0.342435 0.200368
NAH N 1.38863 -0.316278 0.218788
CAJ C 1.40251 -0.299435 0.211113
OAE O 1.41647 -0.302467 0.196903
NAC N 1.40064 -0.279307 0.220001
NAB N 1.32547 -0.308294 0.0606835
CAE C 1.34012 -0.310534 0.0785625
CAF C 1.32433 -0.305465 0.0964123
CAG C 1.33726 -0.312909 0.115329
CAH C 1.35611 -0.295393 0.12144
CAK C 1.37432 -0.306037 0.135825
CAA C 1.39758 -0.290255 0.137536
NAI N 1.36394 -0.307671 0.1554
CAJ C 1.36666 -0.326148 0.166876
OAD O 1.37539 -0.344052 0.160575
NAC N 1.35861 -0.324245 0.1855
CAA C 1.5144 -0.315368 0.19224
CAI C 1.49663 -0.319461 0.175179
CAB C 1.51137 -0.324362 0.156701
CAF C 1.48036 -0.33942 0.180238
CAJ C 1.45984 -0.342351 0.165268
CAC C 1.44576 -0.364651 0.170326
NAG N 1.4422 -0.323487 0.166481
CAH C 1.43024 -0.31552 0.150503
OAE O 1.4346 -0.322712 0.133881
NAD N 1.41379 -0.298946 0.1535
CAA C 1.37885 -0.397394 0.105622
CAG C 1.39945 -0.380248 0.108078
CAB C 1.39391 -0.358402 0.0957983
NAE N 1.40203 -0.373561 0.129086
CAF C 1.42384 -0.373763 0.138822
OAD O 1.44304 -0.380416 0.131147
NAC N 1.42334 -0.366672 0.157637
CAA C 1.5115 -0.286752 0.109964
CAM C 1.49419 -0.299199 0.0960322
CAB C 1.49886 -0.291317 0.0747762
CAH C 1.49919 -0.324312 0.0979765
CAN C 1.48038 -0.338224 0.0866907
NAJ N 1.45632 -0.336422 0.0960322
CAL C 1.43675 -0.347067 0.0889712
OAF O 1.43772 -0.3582 0.073709
NAD N 1.4159 -0.344338 0.0987367
CAG C 1.48878 -0.362731 0.0873047
NAI N 1.48509 -0.371641 0.107435
CAK C 1.50378 -0.376306 0.119686
OAE O 1.52524 -0.373325 0.114876
NAC N 1.49808 -0.384256 0.137389
OAF O 1.60917 -0.248518 0.189711
CAJ C 1.61314 -0.24552 0.207093
NAH N 1.62218 -0.262094 0.218189
CAL C 1.62742 -0.284394 0.210119
CAC C 1.64475 -0.297329 0.223715
CAD C 1.60336 -0.297144 0.207254
NAI N 1.60888 -0.225511 0.215616
CAM C 1.59821 -0.20631 0.205017
CAE C 1.61693 -0.187311 0.200558
CAG C 1.57802 -0.19772 0.218773
CAK C 1.55183 -0.205855 0.213788
CAB C 1.55086 -0.228913 0.203847
CAA C 1.53613 -0.206007 0.232194
OAD O 1.72715 -0.1608 0.125826
CAJ C 1.72082 -0.17035 0.14122
OAE O 1.73392 -0.172994 0.156102
CAF C 1.69542 -0.180018 0.141804
CAG C 1.6979 -0.205586 0.142901
CAK C 1.67378 -0.216416 0.149523
CAA C 1.67728 -0.242404 0.150415
NAH N 1.66709 -0.208365 0.169244
CAI C 1.64426 -0.201594 0.173922
OAC O 1.62762 -0.201274 0.161788
NAB N 1.64044 -0.195749 0.19262
NAB N 1.58992 -0.358082 0.16999
CAE C 1.58541 -0.334367 0.164858
CAF C 1.58297 -0.33115 0.142491
CAG C 1.59355 -0.307941 0.136512
CAH C 1.57882 -0.289279 0.146351
CAK C 1.59014 -0.26585 0.142477
CAA C 1.57119 -0.248417 0.149596
NAI N 1.61334 -0.262987 0.1535
CAJ C 1.63424 -0.254498 0.145284
OAD O 1.63549 -0.249158 0.127829
NAC N 1.65381 -0.252578 0.157067
CAA C 1.54959 -0.137927 0.192313
CAI C 1.54798 -0.15573 0.176071
CAB C 1.52098 -0.159857 0.171203
CAF C 1.56226 -0.147679 0.157695
CAJ C 1.56215 -0.166072 0.14157
CAC C 1.57411 -0.156455 0.122229
NAG N 1.57616 -0.186334 0.14809
CAH C 1.56694 -0.207674 0.145751
OAE O 1.54649 -0.211043 0.138515
NAD N 1.58084 -0.225039 0.151511
CAG C 1.56637 -0.247019 0.0436377
CAG C 1.51079 -0.226993 0.0412987
CAE C 1.58687 -0.260561 0.0405531
CAE C 1.49452 -0.24227 0.0330828
CAL C 1.61022 -0.251399 0.042132
CAL C 1.50303 -0.262683 0.0260511
OAD O 1.63019 -0.264553 0.0390912
OAD O 1.48711 -0.277589 0.0182007
CAF C 1.61317 -0.228745 0.04662
CAF C 1.52777 -0.267938 0.0272498
CAH C 1.59269 -0.215254 0.0497631
CAH C 1.54411 -0.252611 0.0355973
CAM C 1.56932 -0.22445 0.0483012
CAM C 1.5356 -0.232046 0.0424243
CAI C 1.54724 -0.209813 0.0513273
CAI C 1.55285 -0.215439 0.0516782
CAN C 1.54044 -0.208937 0.072978
CAN C 1.54369 -0.211093 0.0724225
CAA C 1.53563 -0.233023 0.081077
CAA C 1.53549 -0.233629 0.0812232
NAJ N 1.56039 -0.198899 0.084337
NAJ N 1.56294 -0.200903 0.0847463
CAK C 1.55623 -0.182073 0.0970848
CAK C 1.55801 -0.183184 0.0967193
OAC O 1.5356 -0.173904 0.0991899
OAC O 1.53741 -0.174611 0.0973625
NAB N 1.57561 -0.174628 0.107245
NAB N 1.57664 -0.175352 0.107786
CAA C 1.47664 -0.254211 0.179507
CAI C 1.48082 -0.247963 0.157914
CAB C 1.46336 -0.261521 0.145181
CAF C 1.47598 -0.222782 0.155751
CAJ C 1.47752 -0.214664 0.134509
CAC C 1.47537 -0.188254 0.135036
NAG N 1.50132 -0.220256 0.125972
CAH C 1.50459 -0.225376 0.106996
OAE O 1.48722 -0.226673 0.0951551
NAD N 1.52815 -0.229654 0.101704
NAB N 1.43217 -0.129573 0.0100579
CAI C 1.43825 -0.122617 0.0274837
OAD O 1.44687 -0.103736 0.0306707
CAF C 1.43108 -0.138702 0.043974
CAG C 1.45239 -0.14106 0.0589
CAK C 1.45184 -0.164927 0.0679053
CAA C 1.46048 -0.183387 0.0526138
NAH N 1.46861 -0.166628 0.0845563
CAJ C 1.46186 -0.175757 0.101938
OAE O 1.44051 -0.181163 0.105549
NAC N 1.4797 -0.178553 0.115066
NAB N 1.43277 -0.287864 0.0159639
CAE C 1.42606 -0.305852 0.0295158
CAF C 1.41359 -0.296572 0.0479065
CAG C 1.4289 -0.278061 0.0566632
CAH C 1.4216 -0.274356 0.0781093
CAK C 1.41715 -0.249243 0.0814424
CAA C 1.41109 -0.244544 0.103576
NAI N 1.43943 -0.236257 0.0763112
CAJ C 1.4384 -0.21714 0.0654346
OAD O 1.41894 -0.210302 0.0583883
NAC N 1.45945 -0.205939 0.0627155
CAA C 1.35648 -0.139073 0.146775
CAI C 1.3594 -0.159638 0.133632
CAB C 1.33664 -0.174595 0.135255
CAF C 1.36295 -0.151654 0.112566
CAJ C 1.36631 -0.171445 0.0987221
CAC C 1.37121 -0.161962 0.0776123
NAG N 1.38777 -0.185745 0.103956
CAH C 1.38709 -0.208601 0.102655
OAE O 1.36789 -0.218875 0.0988829
NAD N 1.40823 -0.21965 0.106032
CAA C 1.35822 -0.232703 0.0161394
CAG C 1.35201 -0.230277 0.0379363
CAB C 1.35492 -0.253487 0.0486374
NAE N 1.36847 -0.213502 0.0471463
CAF C 1.36013 -0.194958 0.0570433
OAD O 1.33803 -0.190528 0.0588415
NAC N 1.37719 -0.18145 0.0647183
CAA C 1.31157 -0.231861 0.154347
CAM C 1.31071 -0.241444 0.133866
CAB C 1.29884 -0.264839 0.134612
CAH C 1.29569 -0.225561 0.120753
CAN C 1.29437 -0.234488 0.0997016
NAJ N 1.31927 -0.237436 0.0916904
CAL C 1.32358 -0.247542 0.0742938
OAF O 1.307 -0.255828 0.0642359
NAD N 1.34694 -0.248721 0.0688993
CAG C 1.27988 -0.217376 0.0871731
NAI N 1.29459 -0.196457 0.083533
CAK C 1.28912 -0.175993 0.0916173
OAE O 1.27256 -0.173517 0.103605
NAC N 1.30315 -0.158661 0.0867053
OAF O 1.4062 -0.0438086 0.192561
CAJ C 1.4077 -0.0542008 0.20816
NAH N 1.4049 -0.043556 0.225264
CAL C 1.40081 -0.0191505 0.226083
CAC C 1.39169 -0.012127 0.246374
CAD C 1.42487 -0.00715827 0.221025
NAI N 1.41142 -0.0765177 0.208832
CAM C 1.41632 -0.090329 0.191626
CAE C 1.39488 -0.106077 0.186275
CAG C 1.43875 -0.104662 0.197342
CAK C 1.46162 -0.0907669 0.202268
CAB C 1.48296 -0.106145 0.208145
CAA C 1.46886 -0.0756924 0.185281
OAD O 1.30368 -0.106161 0.100403
CAJ C 1.3066 -0.0990368 0.117317
OAE O 1.2916 -0.101344 0.130899
CAF C 1.33022 -0.086034 0.121586
CAG C 1.32419 -0.0630265 0.131439
CAK C 1.3465 -0.0547734 0.143602
CAA C 1.34205 -0.0305869 0.15195
NAH N 1.35019 -0.0703701 0.160107
CAI C 1.37196 -0.0799369 0.164084
OAC O 1.39041 -0.0763156 0.153894
NAB N 1.37264 -0.0934113 0.179872
NAB N 1.4419 0.0993232 0.170341
CAE C 1.42611 0.0795326 0.166613
CAF C 1.44101 0.0578389 0.167373
CAG C 1.42501 0.0378968 0.160312
CAH C 1.43967 0.0163546 0.16328
CAK C 1.42811 -0.00309911 0.152169
CAA C 1.44658 -0.0230749 0.150956
NAI N 1.40563 -0.011369 0.161876
CAJ C 1.38463 -0.0147713 0.15176
OAD O 1.38282 -0.00943208 0.134246
NAC N 1.3653 -0.0234623 0.161818
CAA C 1.43308 -0.139847 0.147301
CAI C 1.44082 -0.117682 0.137696
CAB C 1.46853 -0.118204 0.133764
CAF C 1.42659 -0.114819 0.118472
CAJ C 1.43123 -0.0915417 0.109219
CAC C 1.41489 -0.0887121 0.0906378
NAG N 1.42542 -0.0743113 0.123984
CAH C 1.44068 -0.0571315 0.128823
OAE O 1.46013 -0.0535776 0.12008
NAD N 1.43325 -0.0438929 0.143909
CAG C 1.51667 -0.0404906 0.024326
CAE C 1.53837 -0.0346292 0.0145167
CAL C 1.53994 -0.0142492 0.00444418
OAD O 1.56114 -0.00860677 -0.00518974
CAF C 1.52005 0.000421075 0.00440032
CAH C 1.49846 -0.0054066 0.0141366
CAM C 1.49676 -0.0258372 0.0243991
CAI C 1.47282 -0.031648 0.0347347
CAN C 1.47704 -0.0442634 0.0542511
CAA C 1.49408 -0.0302332 0.0680807
NAJ N 1.45337 -0.0476152 0.0642359
CAK C 1.44594 -0.0679447 0.0710045
OAC O 1.45817 -0.0851919 0.0685485
NAB N 1.4241 -0.0684163 0.0801998
CAA C 1.52711 -0.0348313 0.175033
CAI C 1.52757 -0.037223 0.15252
CAB C 1.54827 -0.0224686 0.14407
CAF C 1.53138 -0.0623865 0.147637
CAJ C 1.53538 -0.0668162 0.125402
CAC C 1.53853 -0.0928723 0.122624
NAG N 1.51418 -0.0585631 0.114057
CAH C 1.51651 -0.0484068 0.0962954
OAE O 1.53673 -0.0456108 0.0884596
NAD N 1.49551 -0.0415012 0.0877286
NAB N 1.62946 -0.141279 0.0495438
CAI C 1.61191 -0.147663 0.0622331
OAD O 1.61645 -0.156775 0.078197
CAF C 1.58559 -0.145288 0.0552598
CAG C 1.58115 -0.122752 0.0440909
CAK C 1.58134 -0.102473 0.0582421
CAA C 1.57831 -0.0804085 0.0460352
NAH N 1.56058 -0.103803 0.071867
CAJ C 1.56219 -0.0980431 0.0911495
OAE O 1.58201 -0.0931923 0.0989852
NAC N 1.5409 -0.0985989 0.101368
NAB N 1.59307 0.0212222 0.0311823
CAE C 1.60479 0.0384694 0.0439886
CAF C 1.60079 0.0333155 0.0657855
CAG C 1.61082 0.0100216 0.0705074
CAH C 1.60336 0.002897 0.091281
CAK C 1.60752 -0.0222833 0.0930646
CAA C 1.60661 -0.0298458 0.115081
NAI N 1.58836 -0.034545 0.0822173
CAJ C 1.59381 -0.0504953 0.0683877
OAD O 1.61502 -0.0547566 0.0635927
NAC N 1.57479 -0.0611569 0.059894
CAA C 1.64055 -0.140134 0.16192
CAI C 1.64838 -0.118996 0.1504
CAB C 1.67411 -0.111972 0.156716
CAF C 1.64833 -0.124419 0.128486
CAJ C 1.65176 -0.103045 0.116221
CAC C 1.65574 -0.110254 0.0942926
NAG N 1.62955 -0.0887289 0.116777
CAH C 1.63054 -0.0659067 0.117025
OAE O 1.65012 -0.0556156 0.118297
NAD N 1.60883 -0.0548577 0.115856
CAA C 1.68935 -0.0356735 0.0427313
CAG C 1.68656 -0.0390758 0.0648353
CAB C 1.67886 -0.0169609 0.0752732
NAE N 1.66746 -0.056323 0.0690455
CAF C 1.67241 -0.0753893 0.0790011
OAD O 1.69333 -0.0800042 0.0847756
NAC N 1.6535 -0.0894869 0.0821295
CAA C 1.68664 -0.051708 0.184419
CAM C 1.69351 -0.0373072 0.166861
CAB C 1.70397 -0.0145018 0.173878
CAH C 1.71268 -0.0501921 0.155195
CAN C 1.71967 -0.0381157 0.136308
NAJ N 1.69825 -0.0357577 0.123399
CAL C 1.69949 -0.024456 0.106587
OAF O 1.71836 -0.014485 0.101427
NAD N 1.67906 -0.0237149 0.095886
CAG C 1.73907 -0.0527354 0.125943
NAI N 1.72722 -0.0739408 0.118721
CAK C 1.73214 -0.0947587 0.126133
OAE O 1.74706 -0.0978073 0.139378
NAC N 1.71989 -0.111989 0.118633
OAF O 1.67266 -0.166358 0.255949
CAJ C 1.65537 -0.179007 0.259823
NAH N 1.65563 -0.200701 0.254356
CAL C 1.67611 -0.210504 0.243596
CAC C 1.69779 -0.21394 0.257338
CAD C 1.66815 -0.232686 0.234138
NAI N 1.63553 -0.17195 0.269838
CAM C 1.63182 -0.148808 0.276811
CAE C 1.63789 -0.146517 0.298842
CAG C 1.60448 -0.144024 0.273127
CAK C 1.59933 -0.130415 0.254531
CAB C 1.61506 -0.137439 0.23712
CAA C 1.57226 -0.1321 0.249342
OAD O 1.75348 -0.13599 0.371074
CAJ C 1.75112 -0.150004 0.357683
OAE O 1.75987 -0.169575 0.35761
CAF C 1.73522 -0.142997 0.340491
CAG C 1.7443 -0.154888 0.321852
CAK C 1.72854 -0.147578 0.304119
CAA C 1.74035 -0.156791 0.284734
NAH N 1.70378 -0.157213 0.305873
CAI C 1.68337 -0.145389 0.301882
OAC O 1.68416 -0.125413 0.297175
NAB N 1.66217 -0.156573 0.303257
NAB N 1.76427 -0.134306 0.161818
CAE C 1.76122 -0.127215 0.182314
CAF C 1.73441 -0.121691 0.186699
CAG C 1.73157 -0.116705 0.208628
CAH C 1.70478 -0.111113 0.212838
CAK C 1.7008 -0.107829 0.234913
CAA C 1.67417 -0.0995253 0.238407
NAI N 1.70433 -0.129118 0.245438
CAJ C 1.72198 -0.131628 0.25899
OAD O 1.73654 -0.116234 0.262645
NAC N 1.72319 -0.151856 0.268127
CAA C 1.58845 -0.0909185 0.324016
CAI C 1.60574 -0.0849898 0.307116
CAB C 1.59184 -0.0706395 0.292351
CAF C 1.6274 -0.0719533 0.315449
CAJ C 1.64426 -0.0629928 0.299178
CAC C 1.66566 -0.04967 0.308695
NAG N 1.65511 -0.0815875 0.287863
CAH C 1.65759 -0.0806274 0.268288
OAE O 1.64932 -0.0646434 0.258581
NAD N 1.66914 -0.098161 0.25978
CAG C 1.7111 0.0431855 0.239869
CAE C 1.71055 0.0607359 0.226302
CAL C 1.72156 0.058142 0.208087
OAD O 1.72091 0.0754735 0.194681
CAF C 1.73313 0.0379304 0.203409
CAH C 1.73379 0.0203969 0.216961
CAM C 1.72262 0.0228896 0.235176
CAI C 1.72335 0.00390758 0.249824
CAN C 1.69821 -0.00727618 0.251271
CAA C 1.6917 -0.0177694 0.231083
NAJ N 1.69885 -0.0250455 0.266358
CAK C 1.68147 -0.0270162 0.280495
OAC O 1.66423 -0.013626 0.281957
NAB N 1.68418 -0.0442802 0.293243
CAA C 1.59711 -0.0913564 0.1861
CAI C 1.61037 -0.069629 0.192591
CAB C 1.61653 -0.0553293 0.174551
CAF C 1.59335 -0.0568451 0.206669
CAJ C 1.60479 -0.0346292 0.214271
CAC C 1.58693 -0.0243213 0.229708
NAG N 1.62841 -0.0387726 0.224182
CAH C 1.64833 -0.0255171 0.221434
OAE O 1.64862 -0.00980263 0.2093
NAD N 1.66802 -0.03057 0.232223
NAB N 1.57719 0.101176 0.2331
CAI C 1.56844 0.0846024 0.244123
OAD O 1.54603 0.0803074 0.245482
CAF C 1.58671 0.0723912 0.256958
CAG C 1.61297 0.0727618 0.248435
CAK C 1.61645 0.0550261 0.232369
CAA C 1.6433 0.0567778 0.22427
NAH N 1.61244 0.0322375 0.240541
CAJ C 1.60059 0.015765 0.230615
OAE O 1.59197 0.0187968 0.214022
NAC N 1.59861 -0.00427812 0.239532
NAB N 1.70476 0.0345955 0.0941317
CAE C 1.68548 0.0390589 0.108809
CAF C 1.69436 0.0327933 0.129261
CAG C 1.67431 0.037223 0.143953
CAH C 1.65603 0.0173146 0.144626
CAK C 1.63492 0.0240686 0.157885
CAA C 1.61286 0.0072088 0.156262
NAI N 1.64277 0.0238665 0.178381
CAJ C 1.64052 0.0419222 0.189974
OAD O 1.6341 0.060399 0.183468
NAC N 1.6469 0.0390589 0.208803
CAA C 1.49329 0.0337028 0.208438
CAI C 1.51572 0.0341239 0.194988
CAB C 1.50741 0.0316143 0.17382
CAF C 1.52907 0.0564914 0.197737
CAJ C 1.54946 0.0594558 0.182533
CAC C 1.5632 0.0823791 0.187386
NAG N 1.56698 0.0405243 0.183644
CAH C 1.57869 0.0320185 0.167621
OAE O 1.57431 0.03884 0.15081
NAD N 1.59478 0.0154282 0.17094
CAA C 1.64239 0.110423 0.129568
CAG C 1.61776 0.0983294 0.130051
CAB C 1.61838 0.0770736 0.115958
NAE N 1.61222 0.0905817 0.150166
CAF C 1.58955 0.0927544 0.158645
OAD O 1.57222 0.102557 0.150386
NAC N 1.587 0.0837266 0.176641
CAA C 1.49824 0.00805095 0.120139
CAM C 1.51829 0.0241697 0.112844
CAB C 1.52338 0.0197905 0.0909448
CAH C 1.5097 0.0485078 0.116133
CAN C 1.52843 0.0657382 0.108356
NAJ N 1.55273 0.0618307 0.117142
CAL C 1.57363 0.0706732 0.109569
OAF O 1.57349 0.0827665 0.0950381
NAD N 1.59452 0.0653845 0.118779
CAG C 1.51918 0.0897395 0.113005
NAI N 1.52326 0.0960893 0.133939
CAK C 1.50453 0.0996937 0.146906
OAE O 1.48313 0.0948261 0.143003
NAC N 1.51029 0.107694 0.164566
OAF O 1.57492 -0.287561 0.317188
CAJ C 1.58533 -0.270667 0.311326
NAH N 1.60906 -0.266945 0.315171
CAL C 1.62412 -0.282356 0.326793
CAC C 1.63039 -0.303494 0.314952
CAD C 1.64714 -0.269892 0.333562
NAI N 1.57383 -0.25502 0.300552
CAM C 1.54774 -0.255811 0.295172
CAE C 1.54438 -0.261319 0.273361
CAG C 1.53829 -0.232012 0.299967
CAK C 1.51964 -0.231524 0.316648
CAB C 1.52835 -0.244308 0.334687
CAA C 1.51348 -0.207102 0.32194
OAD O 1.53688 -0.372197 0.203409
CAJ C 1.55172 -0.363539 0.215031
OAE O 1.57426 -0.359463 0.211625
CAF C 1.54192 -0.35916 0.235147
CAG C 1.56312 -0.356499 0.249459
CAK C 1.55405 -0.344389 0.267747
CAA C 1.5658 -0.355168 0.286605
NAH N 1.56184 -0.320741 0.266475
CAI C 1.54682 -0.30309 0.270378
OAC O 1.52492 -0.305515 0.274881
NAB N 1.55722 -0.282659 0.269004
NAB N 1.54776 -0.363826 0.416715
CAE C 1.54688 -0.363085 0.395122
CAF C 1.53114 -0.343446 0.388134
CAG C 1.52779 -0.344793 0.36587
CAH C 1.517 -0.322695 0.35875
CAK C 1.51086 -0.324565 0.33707
CAA C 1.49525 -0.303797 0.330989
NAI N 1.53342 -0.324885 0.32558
CAJ C 1.53831 -0.341408 0.312861
OAD O 1.52428 -0.357425 0.310551
NAC N 1.55946 -0.339993 0.303081
CAA C 1.47181 -0.229183 0.255774
CAI C 1.46653 -0.248013 0.270349
CAB C 1.4568 -0.237705 0.289193
CAF C 1.44741 -0.264166 0.2613
CAJ C 1.44102 -0.284327 0.275144
CAC C 1.42643 -0.302366 0.263084
NAG N 1.46382 -0.294281 0.283462
CAH C 1.46809 -0.294382 0.302964
OAE O 1.45329 -0.286011 0.314484
NAD N 1.48926 -0.303595 0.30947
CAG C 1.32164 -0.370428 0.293535
CAE C 1.30532 -0.37159 0.277659
CAL C 1.31419 -0.37506 0.258756
OAD O 1.29833 -0.376289 0.243158
CAF C 1.3393 -0.377452 0.255759
CAH C 1.35549 -0.376273 0.271636
CAM C 1.34689 -0.372331 0.290392
CAI C 1.36481 -0.371877 0.307364
CAN C 1.37724 -0.34865 0.310069
CAA C 1.39019 -0.348246 0.33055
NAJ N 1.39679 -0.344608 0.295757
CAK C 1.39961 -0.324632 0.286328
OAC O 1.38399 -0.309591 0.287307
NAB N 1.41988 -0.32256 0.27529
CAA C 1.45856 -0.243651 0.370299
CAI C 1.43833 -0.260528 0.36527
CAB C 1.42096 -0.263054 0.382857
CAF C 1.42467 -0.251634 0.347347
CAJ C 1.40323 -0.266978 0.341105
CAC C 1.39088 -0.256014 0.322466
NAG N 1.41175 -0.289615 0.335638
CAH C 1.39719 -0.307941 0.337655
OAE O 1.37676 -0.306559 0.345198
NAD N 1.40598 -0.327765 0.331281
NAB N 1.283 -0.323285 0.256037
CAI C 1.27979 -0.306475 0.268376
OAD O 1.26191 -0.293826 0.268229
CAF C 1.30102 -0.302618 0.282381
CAG C 1.29057 -0.294079 0.301298
CAK C 1.30984 -0.295005 0.317817
CAA C 1.30972 -0.318922 0.327393
NAH N 1.3355 -0.290053 0.310961
CAJ C 1.34968 -0.274305 0.31982
OAE O 1.34164 -0.26238 0.333269
NAC N 1.37286 -0.27188 0.313285
NAB N 1.33897 -0.376357 0.44759
CAE C 1.32525 -0.35916 0.436933
CAF C 1.34251 -0.340347 0.430603
CAG C 1.33165 -0.327798 0.413265
CAH C 1.34705 -0.306711 0.409434
CAK C 1.3355 -0.293237 0.393017
CAA C 1.34744 -0.269 0.392008
NAI N 1.33963 -0.304622 0.3741
CAJ C 1.32121 -0.30784 0.361045
OAD O 1.2999 -0.302618 0.364788
NAC N 1.32727 -0.317288 0.343941
CAA C 1.30995 -0.169036 0.328942
CAI C 1.30937 -0.188288 0.343722
CAB C 1.30216 -0.178805 0.363896
CAF C 1.29075 -0.206007 0.336822
CAJ C 1.2871 -0.22482 0.352142
CAC C 1.26757 -0.241647 0.343868
NAG N 1.31039 -0.237267 0.355373
CAH C 1.31714 -0.245621 0.373135
OAE O 1.30462 -0.242522 0.387915
NAD N 1.33836 -0.257412 0.373808
CAA C 1.22877 -0.309019 0.401058
CAG C 1.24285 -0.286853 0.401701
CAB C 1.2624 -0.287089 0.418483
NAE N 1.25567 -0.283198 0.382959
CAF C 1.25358 -0.263913 0.372726
OAD O 1.24021 -0.24835 0.378223
NAC N 1.26677 -0.262397 0.356177
CAA C 1.32604 -0.169794 0.41879
CAM C 1.31104 -0.189753 0.426758
CAB C 1.31439 -0.190966 0.448862
CAH C 1.28404 -0.186132 0.42151
CAN C 1.26759 -0.205097 0.429258
NAJ N 1.27557 -0.226623 0.421013
CAL C 1.26537 -0.246363 0.426188
OAF O 1.24876 -0.247525 0.438614
NAD N 1.27438 -0.264789 0.417358
CAG C 1.24118 -0.200314 0.422767
NAI N 1.23858 -0.205316 0.401365
CAK C 1.23335 -0.189197 0.387842
OAE O 1.23066 -0.169205 0.392389
NAC N 1.23157 -0.195716 0.369276
OAF O 1.3371 -0.0482889 0.368794
CAJ C 1.34938 -0.0417706 0.355052
NAH N 1.34029 -0.0270499 0.342099
CAL C 1.31511 -0.0188473 0.343371
CAC C 1.31492 0.00688879 0.343035
CAD C 1.30031 -0.0289194 0.326486
NAI N 1.37253 -0.0484068 0.352347
CAM C 1.38577 -0.0637508 0.365241
CAE C 1.4057 -0.0503774 0.376629
CAG C 1.39734 -0.0812506 0.351602
CAK C 1.3826 -0.103012 0.34954
CAB C 1.35553 -0.0989021 0.345652
CAA C 1.39365 -0.117514 0.333357
OAD O 1.40946 0.0413496 0.464095
CAJ C 1.39914 0.0378799 0.448102
OAE O 1.39776 0.051607 0.434316
CAF C 1.38995 0.014266 0.444418
CAG C 1.3636 0.0148724 0.436085
CAK C 1.35813 -0.0080678 0.426275
CAA C 1.33035 -0.0104595 0.421597
NAH N 1.37205 -0.0100553 0.407812
CAI C 1.38271 -0.0296268 0.402315
OAC O 1.38194 -0.0465877 0.412782
NAB N 1.3943 -0.0297111 0.385108
NAB N 1.23121 -0.129506 0.3722
CAE C 1.25182 -0.115442 0.378793
CAF C 1.2627 -0.124739 0.397695
CAG C 1.27845 -0.106869 0.407636
CAH C 1.30234 -0.104494 0.396584
CAK C 1.32175 -0.0928723 0.409624
CAA C 1.34638 -0.105993 0.406949
NAI N 1.32424 -0.0690058 0.40347
CAJ C 1.32481 -0.0517754 0.416378
OAD O 1.32362 -0.054925 0.434082
NAC N 1.3271 -0.0307722 0.408996
CAA C 1.47686 -0.0957861 0.378091
CAI C 1.45293 -0.100789 0.388792
CAB C 1.44722 -0.125885 0.38695
CAF C 1.45584 -0.0936471 0.410253
CAJ C 1.43453 -0.101883 0.423103
CAC C 1.44001 -0.0952472 0.444739
NAG N 1.41084 -0.0912722 0.417723
CAH C 1.39037 -0.10382 0.414361
OAE O 1.39105 -0.124621 0.413849
NAD N 1.36904 -0.0927881 0.411086
CAG C 1.37403 -0.180759 0.514764
CAE C 1.36372 -0.201425 0.519852
CAL C 1.33884 -0.205282 0.516767
OAD O 1.32883 -0.225444 0.521577
CAF C 1.32415 -0.18849 0.508712
CAH C 1.3344 -0.167756 0.503873
CAM C 1.35942 -0.163899 0.50687
CAI C 1.37051 -0.141397 0.501388
CAN C 1.38379 -0.143789 0.481945
CAA C 1.36602 -0.154231 0.466682
NAJ N 1.39154 -0.121943 0.474255
CAK C 1.41271 -0.119787 0.464548
OAC O 1.42712 -0.13567 0.463159
NAB N 1.4177 -0.099559 0.456712
CAA C 1.38315 -0.189501 0.364686
CAI C 1.38626 -0.187496 0.386833
CAB C 1.37383 -0.207624 0.396701
CAF C 1.41392 -0.186772 0.391833
CAJ C 1.41839 -0.186519 0.414449
CAC C 1.44623 -0.181517 0.418396
NAG N 1.40339 -0.168868 0.423483
CAH C 1.39132 -0.171815 0.440734
OAE O 1.39195 -0.189736 0.449914
NAD N 1.37841 -0.154231 0.447341
NAB N 1.5287 -0.238227 0.484518
CAI C 1.51001 -0.230968 0.495248
OAD O 1.49839 -0.243179 0.506548
CAF C 1.50405 -0.206158 0.492763
CAG C 1.47893 -0.200735 0.501768
CAK C 1.45819 -0.207051 0.487412
CAA C 1.43332 -0.20791 0.498654
NAH N 1.4559 -0.19004 0.471638
CAJ C 1.45344 -0.195682 0.452531
OAE O 1.45481 -0.215506 0.446888
NAC N 1.45028 -0.178401 0.439871
NAB N 1.27043 -0.262886 0.481813
CAE C 1.29604 -0.257209 0.485848
CAF C 1.31201 -0.264081 0.468817
CAG C 1.33875 -0.257159 0.472837
CAH C 1.35114 -0.253336 0.45335
CAK C 1.37878 -0.253773 0.455484
CAA C 1.3903 -0.255491 0.43455
NAI N 1.38753 -0.232602 0.464431
CAJ C 1.40528 -0.232063 0.478348
OAD O 1.41383 -0.249377 0.485512
NAC N 1.413 -0.211481 0.484123
CAA C 1.52403 -0.267181 0.404157
CAI C 1.49864 -0.270128 0.413235
CAB C 1.4866 -0.29103 0.40461
CAF C 1.50129 -0.272436 0.435529
CAJ C 1.47667 -0.279055 0.445324
CAC C 1.48014 -0.279004 0.468232
NAG N 1.45716 -0.262582 0.440631
CAH C 1.43341 -0.268578 0.438409
OAE O 1.42677 -0.288571 0.438731
NAD N 1.41727 -0.25182 0.435778
CAA C 1.39584 -0.321028 0.511797
CAG C 1.40636 -0.321314 0.491198
CAB C 1.38502 -0.321145 0.475688
NAE N 1.42151 -0.300968 0.488172
CAF C 1.44431 -0.301591 0.480483
OAD O 1.45426 -0.319495 0.475717
NAC N 1.45569 -0.281632 0.478085
CAA C 1.44673 -0.327916 0.371995
CAM C 1.43165 -0.332565 0.390371
CAB C 1.40822 -0.345046 0.38467
CAH C 1.44724 -0.346797 0.404449
CAN C 1.43211 -0.355438 0.421802
NAJ N 1.42102 -0.336321 0.432547
CAL C 1.40636 -0.339319 0.447941
OAF O 1.40112 -0.358318 0.454022
NAD N 1.39763 -0.32064 0.456581
CAG C 1.44924 -0.368609 0.435354
NAI N 1.46543 -0.352743 0.44607
CAK C 1.48984 -0.350806 0.442444
OAE O 1.50035 -0.362411 0.430106
NAC N 1.50218 -0.335799 0.452809
O O 0.827621 -0.0153103 0.329059
O O 0.821716 0.227246 0.236068
O O 1.50352 -0.103517 0.0697326
O O 1.51517 -0.148387 0.0685631
O O 1.26756 -0.202116 0.265423
O O 1.30645 0.084434 0.281591
O O 1.0096 0.261201 0.450338
O O 1.03151 0.291283 0.442327
O O 1.05919 0.111147 0.473159
O O 1.02631 0.138315 0.453364
O O 1.02631 0.166476 0.500847
O O 1.77413 -0.147056 0.114233
O O 1.62522 -0.193694 0.118604
O O 1.7144 -0.0865393 0.303651
O O 1.74026 -0.0569462 0.262689
O O 1.76412 -0.025315 0.286927
O O 1.62366 0.00768041 0.277205
O O 1.39109 -0.0531734 0.453628
O O 1.3589 -0.0845687 0.48136
O O 1.50022 -0.138551 0.490365
O O 1.28564 -0.0854277 0.290158
O O 1.27012 -0.0324059 0.28412
O O 1.67167 -0.254329 0.38698
O O 0.753128 0.185408 0.47022
O O 0.812729 0.209257 0.540859
O O 0.800057 0.120495 0.258464
O O 0.799232 0.091727 0.290713
O O 0.747736 0.0878362 0.285787
O O 1.3022 -0.094085 0.170545
O O 1.32409 -0.122213 0.191407
O O 1.26286 -0.112798 0.0811062
O O 1.30102 -0.036583 0.0841762
O O 1.28113 -0.0610053 0.0753756
O O 1.30882 -0.164472 0.0346324
O O 1.35721 0.0759956 0.288447
O O 1.38276 0.113084 0.230059
O O 1.0403 0.0576199 0.0869684
O O 1.55506 0.135771 0.212809
O O 1.23616 -0.0177357 0.515714
O O 1.35969 -0.311158 0.033229
O O 1.26722 -0.361872 0.122434
O O 0.750432 0.122735 0.255628
O O 0.85788 0.0901269 0.282322
O O 0.718962 0.136125 0.416437
O O 0.688886 0.0677931 0.405633
O O 0.768881 0.26142 0.39521
O O 0.774841 0.262448 0.358575
O O 0.768147 0.306509 0.377448
O O 1.39057 -0.399785 0.429258
O O 1.59338 -0.397293 0.378194
O O 1.58671 -0.366234 0.34745
O O 1.55045 -0.420064 0.383749
O O 1.20735 0.27417 0.501037
O O 1.2684 -0.269656 0.0439447
O O 1.68447 -0.244409 0.0971725
O O 1.67622 -0.163764 0.211844
O O 1.70982 -0.189517 0.19129
O O 1.30583 0.12036 0.306619
O O 1.35969 0.0837434 0.173951
O O 1.35584 0.146416 0.207926
O O 1.49745 0.10126 0.233641
O O 0.861163 -0.026494 0.291225
O O 1.00725 -0.062218 0.287848
O O 1.01389 -0.0767536 0.408557
O O 1.07026 -0.0649298 0.415867
O O 1.09796 0.000151587 0.505247
O O 1.16497 -0.171765 0.152315
O O 1.03795 -0.0531734 0.123881
O O 1.53798 0.0877689 0.302029
O O 1.50946 0.057182 0.271446
O O 1.41781 -0.0115206 0.067876
O O 1.49584 -0.412957 0.440719
O O 0.908532 -0.0511522 0.491622
O O 0.700256 0.0999295 0.0990583
O O 0.728829 0.161912 0.120373
O O 1.33565 -0.3693 0.140562
O O 1.3753 -0.268848 0.257192
O O 1.10245 -0.0637002 0.338444
O O 1.15756 -0.122634 0.374743
O O 1.18321 -0.156034 0.354715
O O 1.1589 -0.198528 0.352347
O O 1.18144 -0.233309 0.333255
O O 1.18879 -0.250085 0.370738
O O 1.2158 -0.201948 0.319484
O O 1.25463 -0.223321 0.295962
O O 1.25118 -0.228745 0.225323
O O 1.21784 -0.245925 0.250745
O O 1.13087 -0.195867 0.385211
O O 1.16223 -0.239979 0.401292
O O 1.19996 -0.263542 0.438
O O 1.34056 -0.417942 0.430003
O O 1.27031 -0.356364 0.416071
O O 1.35076 -0.314492 0.248187
O O 1.45008 -0.357897 0.327904
O O 1.49056 -0.358402 0.282541
O O 1.48528 -0.325575 0.254151
O O 1.50174 -0.395743 0.223364
O O 1.53503 -0.387018 0.168499
O O 1.61781 -0.38872 0.231974
O O 1.37033 0.0720038 0.134553
O O 1.43798 0.035404 0.103064
O O 1.46402 0.0768209 0.0768813
O O 1.5517 0.0721386 0.0586514
O O 1.67661 0.0365662 0.0582275
O O 1.65715 0.0104595 0.0235366
O O 1.62489 -0.0262582 0.0276445
O O 1.57154 0.0851245 0.0214461
O O 1.59775 0.114465 0.0117244
O O 1.6299 -0.145557 0.0106865
O O 1.67668 -0.15669 0.047848
O O 1.66113 -0.172422 0.0930938
O O 1.61143 -0.220071 0.0916027
O O 1.73346 -0.0905648 0.0649522
O O 1.77305 -0.108418 0.0858866
O O 1.80127 -0.081638 0.111251
O O 1.79168 -0.0786063 0.150064
O O 1.77279 -0.0435897 0.17477
O O 1.77545 -0.0544703 0.219417
O O 1.76104 -0.0964262 0.368136
O O 1.77063 -0.194772 0.391175
O O 1.77712 -0.164354 0.43474
O O 1.5799 -0.317575 0.3528
O O 1.61732 -0.299384 0.376849
O O 1.6681 -0.299014 0.376088
O O 1.67716 -0.316429 0.411788
O O 1.7023 -0.280453 0.433146
O O 1.71235 -0.241478 0.409303
O O 1.75911 -0.237318 0.395751
O O 1.59566 -0.215708 0.469767
O O 1.59564 -0.255054 0.490453
O O 1.63168 -0.288824 0.485936
O O 1.55177 -0.282659 0.483348
O O 1.63318 -0.181517 0.491184
O O 1.6327 -0.194806 0.534792
O O 1.68161 -0.185964 0.546648
O O 1.68339 -0.162754 0.489079
O O 1.75895 -0.00821938 0.471156
O O 1.77894 -0.0117227 0.407753
O O 1.81873 -0.0335849 0.432255
O O 1.78706 -0.0234286 0.368472
O O 1.74288 -0.0769388 0.334424
O O 1.45131 -0.148033 0.497938
O O 1.49457 -0.149465 0.438409
O O 1.42323 -0.0930239 0.539894
O O 1.48065 0.0685173 0.525085
O O 1.6769 0.0871962 0.172782
O O 1.07718 0.285843 0.314089
O O 1.14833 0.29738 0.497938
O O 1.28069 0.255963 0.496797
O O 1.06583 0.255171 0.427182
O O 1.10458 0.269437 0.441377
O O 1.09783 0.252847 0.466595
O O 0.879795 0.307216 0.423834
O O 0.873487 0.36172 0.37489
O O 0.867655 0.358992 0.326369
O O 0.808511 0.332144 0.383091
O O 0.767652 0.255003 0.438702
O O 0.781131 0.297498 0.440894
O O 0.855533 0.231355 0.270773
O O 1.2357 -0.0243044 0.322407
O O 1.35478 0.13306 0.302306
O O 1.21595 -0.0452235 0.483947
O O 1.28683 -0.0676583 0.459387
O O 1.31161 -0.107863 0.472618
O O 1.27335 -0.136799 0.453993
O O 1.20284 -0.152311 0.179448
O O 1.2578 -0.0893016 0.183834
O O 1.12574 -0.0681131 0.115914
O O 1.15519 -0.0535776 0.0741768
O O 1.16495 0.0130702 0.0541634
O O 1.1995 0.0503606 0.0449388
O O 1.21041 -0.0574683 0.048345
O O 1.41016 0.0114701 0.0395152
O O 1.20797 -0.122263 0.112274
O O 1.26954 -0.0945398 0.226214
O O 1.269 -0.0913564 0.325872
O O 1.3856 0.174696 0.234211
O O 1.28045 0.231793 0.293871
O O 1.25516 0.225309 0.258581
O O 1.28388 0.229233 0.22313
O O 1.20357 0.315503 0.202473
O O 1.30543 0.0482889 0.0682707
O O 1.37722 0.0317322 0.114335
O O 1.0973 0.203362 0.0825535
O O 1.07474 0.217056 0.0490906
O O 1.01424 0.192229 0.0819687
O O 1.07762 0.0894026 0.0820564
O O 1.05842 0.097841 0.130299
O O 0.91838 0.0851077 0.0285509
O O 0.794317 -0.0410295 0.0958714
O O 0.756942 -0.0202453 0.0795274
O O 0.78634 0.0864551 0.0598648
O O 0.765268 0.0596074 0.0920705
O O 0.742858 0.0699153 0.113195
O O 0.873927 0.0599442 0.0324396
O O 0.748506 0.0752545 0.161774
O O 1.47524 -0.0469414 0.548476
O O 1.31958 -0.366638 0.101163
O O 1.28567 -0.338814 0.0513419
O O 1.45735 -0.356583 0.0357288
O O 1.42316 -0.312118 -0.016344
O O 1.38736 -0.349273 0.0402607
O O 1.35241 -0.263509 0.530377
O O 1.40468 -0.256081 0.526869
O O 1.46921 -0.342502 0.505262
O O 1.67818 -0.230294 0.47098
O O 1.71358 -0.0452066 0.51051
O O 1.69355 -0.0139292 0.538886
O O 1.55705 -0.355 0.472369
O O 1.6032 -0.333441 0.398485
O O 1.5093 -0.388214 0.4781
O O 1.05026 0.211599 0.109482
O O 1.60679 -0.265951 0.0910325
O O 1.7385 -0.0926028 0.026475
O O 1.70197 0.0506132 0.496286
O O 1.55144 0.103248 0.514706
O O 1.65405 0.132504 0.438146
O O 0.766112 0.0352524 0.490818
O O 1.72939 0.0252813 0.0523945
O O 1.64345 0.0476657 0.000306999
O O 1.35986 0.00281278 0.0509326
O O 1.44807 0.0285657 0.0645575
O O 1.70533 0.0977231 0.141585
O O 1.51911 0.0665299 0.327992
O O 0.768844 0.13087 0.488991
O O 0.801854 -0.0231254 0.243903
O O 0.836478 -0.0817728 0.351119
O O 0.790191 -0.092367 0.322027
O O 1.0941 -0.00557503 -0.00675398
O O 1.39954 0.0121775 0.330258
O O 1.40244 0.0198242 0.366688
O O 1.37891 0.0307048 0.293579
O O 1.28639 -0.0666478 0.360695
O O 1.32939 0.0392273 0.502557
O O 1.28657 -0.0343092 0.488699
O O 0.955113 -0.0600958 0.406949
O O 1.6402 -0.326552 0.468671
O O 1.64277 -0.343294 0.428454
O O 1.61148 -0.379624 0.409624
O O 1.57424 -0.398573 0.433263
O O 1.66102 -0.41198 0.406803
O O 1.38304 -0.0736544 0.520115
O O 1.35566 -0.0338544 0.520349
O O 1.35573 -0.0223338 0.47598
O O 1.32949 -0.298711 0.520656
O O 1.32063 -0.324514 0.484561
O O 0.807668 0.235465 0.193906
O O 1.14026 -0.100519 0.337173
O O 1.25657 -0.0695447 0.258698
O O 1.68611 -0.208432 0.309206
O O 1.63632 -0.214411 0.311458
O O 1.59999 -0.216011 0.270276
O O 1.61664 -0.261471 0.261856
O O 1.13889 0.279173 0.192328
O O 1.13643 0.282727 0.463408
O O 1.81083 -0.155764 0.155897
O O 0.811464 0.264755 0.320258
O O 0.774896 0.257294 0.315829
O O 0.809282 0.242522 0.300801
O O 0.927752 0.373814 0.373223
O O 1.17276 -0.122668 0.143193
O O 1.04993 -0.026174 0.309616
O O 1.04254 -0.0272014 0.289281
O O 1.44271 -0.0105437 0.102158
O O 1.38918 0.0363135 0.0768375
O O 0.952711 0.303275 0.255935
O O 0.950565 0.357678 0.227822
O O 1.02456 0.258961 0.23291
O O 1.09145 -0.165802 0.370109
O O 1.20087 -0.178047 0.212312
O O 1.22726 -0.0890658 0.49899
O O 1.31111 0.00801727 0.476009
O O 1.02029 0.27156 0.485307
O O 0.870791 -0.109698 0.138515
O O 0.907909 -0.154669 0.207137
O O 0.978899 -0.119501 0.200704
O O 0.977579 -0.146416 0.165078
O O 1.01462 -0.11209 0.29352
O O 1.01255 -0.184279 0.159917
O O 0.940992 0.302399 0.324074
O O 1.51306 -0.284984 0.521255
O O 1.44005 -0.29327 0.544616
O O 1.4525 -0.337601 0.544762
O O 1.52472 -0.255491 0.561516
O O 1.34852 -0.412502 0.475907
O O 1.70795 0.00148218 0.00805507
O O 1.24392 0.0834065 0.288842
O O 1.24256 0.110456 0.296839
O O 1.19737 -0.198107 0.26649
O O 1.23489 -0.26681 0.28624
O O 1.49558 -0.326619 0.0332875
O O 1.5252 -0.368777 0.0429799
O O 1.7628 -0.121758 0.460045
O O 1.82192 -0.194166 0.396804
O O 1.68944 -0.0816885 0.523843
O O 1.17991 0.328826 0.303564
O O 0.913961 0.303982 0.187693
O O 1.21334 -0.144412 0.427445
O O 1.14953 -0.01083 0.498347
O O 1.3856 0.123695 0.181933
O O 1.48436 0.039699 0.0434184
O O 1.47834 0.0478846 0.0041518
O O 1.53002 0.0593042 0.00267528
O O 1.3081 -0.00264435 0.0289164
O O 1.19801 -0.00700669 0.0309192
O O 1.37733 0.0440444 0.396336
O O 1.27285 0.156337 0.541839
O O 0.84838 0.219397 0.504443
O O 0.823183 0.244762 0.475878
O O 0.813701 0.291704 0.471726
O O 0.875596 0.286584 0.463276
O O 0.899638 0.280049 0.499312
O O 0.833453 0.320522 0.416481
O O 1.02816 0.283181 0.199111
O O 0.795362 -0.0457287 0.311034
O O 1.75326 -0.0338881 0.342903
O O 1.80547 -0.0959883 0.216727
O O 0.816012 -0.0814527 0.279091
O O 1.65618 -0.210554 0.0753609
O O 1.70668 -0.151351 0.0819687
O O 1.70914 -0.135131 0.0239021
O O 1.28019 -0.321684 0.457151
O O 1.53461 0.0324228 0.0419127
O O 1.79145 -0.252914 0.421261
O O 1.75994 -0.302366 0.43876
O O 1.73256 -0.343479 0.441479
O O 1.61636 -0.24072 0.535611
O O 1.57505 -0.266423 0.565068
O O 1.47 -0.238598 0.546853
O O 1.43717 0.085613 0.509326
O O 1.34504 -0.372365 0.00995554
O O 1.70344 0.0786063 0.463802
O O 1.68257 0.0900764 0.435749
O O 1.80513 -0.173685 0.334161
O O 1.39114 -0.0319512 0.0963977
O O 1.56602 -0.361164 0.0884596
O O 1.55163 -0.00640034 0.053681
O O 1.84863 -0.0949777 0.100316
O O 1.42595 -0.358284 0.00423951
O O 1.41927 -0.38397 0.0460645

#END
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2085450'
loop_
_audit_author_name
_audit_author_address
'Gavin W. Collie'
;AstraZeneca
United Kingdom
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2021-08-17 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                   33.888
_cell_length_b                   33.888
_cell_length_c                   38.075
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     37867.1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OAF O 1.55977 0.723118 0.830284
CAJ C 1.54421 0.731126 0.801709
NAH N 1.56681 0.745641 0.771426
CAL C 1.61332 0.755795 0.768563
CAC C 1.6244 0.757533 0.729877
CAD C 1.64007 0.800671 0.789864
NAI N 1.5028 0.726798 0.802339
CAM C 1.47526 0.722233 0.834171
CAE C 1.43028 0.68073 0.836824
CAG C 1.46936 0.766495 0.838084
CAK C 1.51166 0.813449 0.831807
CAB C 1.50165 0.852157 0.831781
CAA C 1.55256 0.825375 0.855156
OAD O 1.46527 0.431956 0.921078
CAJ C 1.45016 0.452366 0.902011
OAE O 1.41665 0.433455 0.883836
CAF C 1.47867 0.503307 0.901564
CAG C 1.46248 0.526239 0.875721
CAK C 1.48278 0.577214 0.883127
CAA C 1.53613 0.602837 0.879608
NAH N 1.46424 0.594557 0.856968
CAI C 1.44767 0.622566 0.867185
OAC O 1.44769 0.633879 0.897362
NAB N 1.43452 0.63899 0.839949
NAB N 1.77367 0.895669 0.91031
CAE C 1.73795 0.848954 0.917428
CAF C 1.69346 0.844729 0.919949
CAG C 1.65757 0.794844 0.929719
CAH C 1.61031 0.792732 0.932004
CAK C 1.57213 0.743052 0.940225
CAA C 1.52889 0.744619 0.948419
NAI N 1.56601 0.715758 0.909601
CAJ C 1.55872 0.673745 0.911098
OAD O 1.55902 0.654153 0.939174
NAC N 1.55436 0.652449 0.88008
CAA C 1.31392 0.562868 1.02887
CAI C 1.36506 0.596806 1.02955
CAB C 1.38069 0.621203 1.06501
CAF C 1.38861 0.569649 1.02028
CAJ C 1.43984 0.600043 1.01395
CAC C 1.46011 0.569002 1.0067
NAG N 1.44893 0.631323 0.983193
CAH C 1.48183 0.675244 0.983324
OAE O 1.50321 0.694326 1.01082
NAD N 1.48904 0.698687 0.953383
CAG C 1.72798 0.695212 1.04938
CAE C 1.76898 0.729831 1.06406
CAL C 1.78916 0.773378 1.04988
OAD O 1.82847 0.807383 1.06409
CAF C 1.77135 0.784315 1.01978
CAH C 1.73261 0.748333 1.00494
CAM C 1.71063 0.70431 1.02028
CAI C 1.66687 0.668021 1.00504
CAN C 1.62508 0.664341 1.02393
CAA C 1.6276 0.711704 1.02682
NAJ N 1.58393 0.632516 1.00449
CAK C 1.54275 0.608051 1.01739
OAC O 1.53597 0.595545 1.04943
NAB N 1.50783 0.593262 0.995747
CAA C 1.49097 0.790892 1.13881
CAI C 1.52313 0.772594 1.12528
CAB C 1.57097 0.797809 1.14314
CAF C 1.49741 0.722505 1.12919
CAJ C 1.52476 0.698721 1.12126
CAC C 1.4945 0.647645 1.13009
NAG N 1.53936 0.705775 1.08389
CAH C 1.57923 0.710273 1.07509
OAE O 1.60894 0.714464 1.09629
NAD N 1.5867 0.708637 1.04053
NAB N 1.63304 0.469097 1.17135
CAI C 1.61563 0.482556 1.15236
OAD O 1.58556 0.457818 1.12988
CAF C 1.62811 0.533906 1.15451
CAG C 1.59293 0.542151 1.1361
CAK C 1.60333 0.590741 1.13923
CAA C 1.64698 0.622089 1.12244
NAH N 1.56657 0.595477 1.12271
CAJ C 1.54632 0.617012 1.1372
OAE O 1.55586 0.632788 1.16801
NAC N 1.51589 0.62059 1.11808
NAB N 1.86257 0.945383 1.1112
CAE C 1.83485 0.893488 1.11388
CAF C 1.79432 0.881665 1.13576
CAG C 1.76599 0.829191 1.1423
CAH C 1.7223 0.818832 1.16216
CAK C 1.69487 0.771231 1.17329
CAA C 1.65157 0.763769 1.19459
NAI N 1.68063 0.738963 1.14443
CAJ C 1.67966 0.699846 1.14564
OAD O 1.70119 0.691396 1.16925
NAC N 1.65607 0.670679 1.12124
CAA C 1.4948 0.572579 1.3132
CAI C 1.53753 0.614013 1.29839
CAB C 1.55955 0.651802 1.32575
CAF C 1.57088 0.59868 1.28904
CAJ C 1.61407 0.634526 1.27015
CAC C 1.63985 0.612685 1.25665
NAG N 1.60526 0.656163 1.24063
CAH C 1.63062 0.700561 1.23527
OAE O 1.66087 0.727787 1.25594
NAD N 1.62115 0.717155 1.2057
CAA C 1.83423 0.74312 1.23115
CAG C 1.79489 0.745164 1.24875
CAB C 1.79766 0.789358 1.24082
NAE N 1.75114 0.706831 1.23614
CAF C 1.71858 0.673813 1.25521
OAD O 1.72329 0.673098 1.2888
NAC N 1.68242 0.644987 1.23866
CAA C 1.61074 0.782612 1.36704
CAM C 1.65818 0.799955 1.34524
CAB C 1.68745 0.853997 1.34923
CAH C 1.67863 0.775286 1.36397
CAN C 1.72571 0.792834 1.35049
NAJ N 1.72612 0.787927 1.31097
CAL C 1.76396 0.802238 1.29311
OAF O 1.80148 0.825579 1.30719
NAD N 1.7589 0.791403 1.25889
CAG C 1.74511 0.766665 1.36675
NAI N 1.71972 0.719234 1.35425
CAK C 1.6863 0.686387 1.37153
OAE O 1.67232 0.689658 1.40147
NAC N 1.66875 0.645873 1.35556
OAF O 1.56034 0.837982 1.57978
CAJ C 1.54493 0.813653 1.60728
NAH N 1.57251 0.824897 1.63449
CAL C 1.61946 0.861902 1.63793
CAC C 1.62817 0.867354 1.67648
CAD C 1.64317 0.840572 1.61566
NAI N 1.50231 0.776581 1.60681
CAM C 1.47597 0.753581 1.5745
CAE C 1.42975 0.750787 1.5735
CAG C 1.47181 0.702878 1.57377
CAK C 1.51359 0.69821 1.57876
CAB C 1.50379 0.648803 1.57983
CAA C 1.55186 0.726764 1.55404
OAD O 1.46487 1.03295 1.4888
CAJ C 1.45078 0.997993 1.50858
OAE O 1.41729 0.982592 1.52717
CAF C 1.47854 0.97455 1.50661
CAG C 1.4638 0.936626 1.534
CAK C 1.48204 0.904528 1.52604
CAA C 1.53575 0.933287 1.52943
NAH N 1.46468 0.870216 1.55247
CAI C 1.44784 0.826329 1.54382
OAC O 1.45021 0.813721 1.5147
NAB N 1.43442 0.796548 1.57111
NAB N 1.77474 0.880268 1.49786
CAE C 1.73705 0.890354 1.49056
CAF C 1.69247 0.848238 1.48885
CAG C 1.65631 0.862072 1.48
CAH C 1.61101 0.818219 1.47596
CAK C 1.57258 0.828577 1.46921
CAA C 1.5292 0.784383 1.45918
NAI N 1.56744 0.850521 1.50009
CAJ C 1.55863 0.88497 1.49836
OAD O 1.55871 0.904426 1.47065
NAC N 1.55458 0.9017 1.52909
CAA C 1.314 0.751161 1.38036
CAI C 1.36446 0.769221 1.38038
CAB C 1.37949 0.759271 1.34451
CAF C 1.38882 0.819071 1.38944
CAJ C 1.43911 0.839617 1.39562
CAC C 1.45923 0.891478 1.40376
NAG N 1.44863 0.818594 1.42608
CAH C 1.48095 0.806736 1.42506
OAE O 1.50273 0.808338 1.39816
NAD N 1.48984 0.791232 1.45634
CAG C 1.72719 1.03363 1.36011
CAE C 1.76896 1.04099 1.34377
CAL C 1.78882 1.01755 1.35853
OAD O 1.82801 1.02181 1.34304
CAF C 1.76971 0.988248 1.38598
CAH C 1.73208 0.984875 1.40381
CAM C 1.7103 1.00736 1.38845
CAI C 1.66713 0.998436 1.40484
CAN C 1.62365 0.961125 1.38403
CAA C 1.6272 0.916931 1.38227
NAJ N 1.58334 0.951619 1.40473
CAK C 1.54266 0.934991 1.39183
OAC O 1.53546 0.940306 1.35929
NAB N 1.50724 0.913319 1.41332
CAA C 1.49178 0.700868 1.27052
CAI C 1.52398 0.750855 1.28402
CAB C 1.57032 0.772424 1.26711
CAF C 1.49823 0.774911 1.27898
CAJ C 1.52405 0.826022 1.28825
CAC C 1.49257 0.846807 1.28074
NAG N 1.53858 0.833654 1.32481
CAH C 1.5791 0.869432 1.33384
OAE O 1.60861 0.894749 1.31302
NAD N 1.58642 0.8787 1.36901
NAB N 1.59389 1.13684 1.28108
NAB N 1.51136 1.07854 1.24329
CAI C 1.61814 1.13306 1.25634
CAI C 1.54834 1.08257 1.26041
OAD O 1.63571 1.16465 1.23428
OAD O 1.57551 1.11879 1.27717
CAF C 1.62532 1.09347 1.25319
CAF C 1.55137 1.04035 1.25555
CAG C 1.58867 1.04839 1.27412
CAG C 1.59747 1.05347 1.27302
CAK C 1.60144 1.0119 1.26989
CAK C 1.60449 1.01322 1.26979
CAA C 1.64666 1.02491 1.28833
CAA C 1.64785 1.02522 1.28956
NAH N 1.56614 0.970802 1.2857
NAH N 1.56783 0.972302 1.28591
CAJ C 1.54637 0.929368 1.2717
CAJ C 1.54714 0.930391 1.27186
OAE O 1.55467 0.922315 1.24079
OAE O 1.55529 0.923678 1.24084
NAC N 1.51588 0.895601 1.2914
NAC N 1.51613 0.896044 1.29135
NAB N 1.86304 0.917068 1.28977
CAE C 1.83585 0.941124 1.29476
CAF C 1.79228 0.911922 1.27664
CAG C 1.76597 0.936217 1.26758
CAH C 1.72212 0.902757 1.2462
CAK C 1.69615 0.924053 1.23464
CAA C 1.65141 0.887457 1.21579
NAI N 1.68026 0.940715 1.26422
CAJ C 1.67953 0.979696 1.26317
OAD O 1.70022 1.01026 1.23927
NAC N 1.65719 0.98559 1.2883
CAA C 1.49513 0.921259 1.09629
CAI C 1.53712 0.923269 1.11063
CAB C 1.5594 0.906811 1.08428
CAF C 1.57019 0.971586 1.12097
CAJ C 1.61379 0.980002 1.13854
CAC C 1.64082 1.02951 1.15089
NAG N 1.60487 0.948995 1.16799
CAH C 1.63101 0.929982 1.17348
OAE O 1.66089 0.932674 1.1533
NAD N 1.62184 0.903915 1.20378
CAA C 1.83367 1.09044 1.17828
CAG C 1.7956 1.04941 1.16181
CAB C 1.79764 1.0074 1.16843
NAE N 1.75251 1.04444 1.17332
CAF C 1.71931 1.04525 1.15404
OAD O 1.72339 1.04965 1.12097
NAC N 1.68205 1.03827 1.17119
CAA C 1.60899 0.828748 1.04155
CAM C 1.65738 0.858017 1.0607
CAB C 1.68712 0.834166 1.05366
CAH C 1.6782 0.904017 1.04481
CAN C 1.72544 0.933525 1.0587
NAJ N 1.72573 0.937239 1.09936
CAL C 1.76415 0.961364 1.11606
OAF O 1.80237 0.977208 1.10233
NAD N 1.75919 0.966918 1.15036
CAG C 1.74493 0.979764 1.04323
NAI N 1.72084 1.00334 1.05418
CAK C 1.68673 1.00164 1.0374
OAE O 1.67243 0.983069 1.00817
NAC N 1.6688 1.02362 1.05355
CAA C 1.39695 0.317672 0.979411
CAD C 1.41533 0.317263 0.946056
CAB C 1.4645 0.335697 0.955983
OAC O 1.41299 0.345033 0.920658
CAA C 1.53456 0.883096 0.940251
CAD C 1.58368 0.918124 0.95383
CAB C 1.61687 0.906368 0.940409
OAC O 1.58627 0.931685 0.988735
O O 1.78146 1.07814 1.26117
O O 1.85989 1.06733 1.28378
O O 1.89725 1.04386 1.23562
O O 1.95574 1.09998 1.17474
O O 1.72847 1.00079 0.953935
O O 1.80712 0.920237 1.00263
O O 1.77031 0.913899 0.83186
O O 1.79781 1.10955 1.07751
O O 1.85861 0.793413 1.12883
O O 1.80543 0.887355 1.40641
O O 1.84938 0.971825 1.46256
O O 1.79773 0.688227 1.33014
O O 1.76718 0.856484 1.57799
O O 1.8705 0.938705 1.20688
O O 1.89791 0.985795 1.17258
O O 1.93256 1.04784 1.11619
O O 1.49447 0.717871 1.67252
O O 1.78033 0.702947 1.14913
O O 1.77725 0.955469 0.955616
O O 1.67745 0.537551 1.23617
O O 1.53669 0.675721 1.67323
O O 1.50841 0.427458 1.16801
O O 1.77793 0.818253 1.45484

#END
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2085449'
loop_
_audit_author_name
_audit_author_address
'Gavin W. Collie'
;AstraZeneca
United Kingdom
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 2 2'
_symmetry_Int_Tables_number      89
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,z
4 x,-y,-z
5 -y,x,z
6 y,-x,z
7 y,x,-z
8 -y,-x,-z
_cell_length_a                   43.244
_cell_length_b                   43.244
_cell_length_c                   43.223
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     80828.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OAF O 0.0487706 2.30783 2.12213
CAJ C 0.0347106 2.30054 2.09871
NAH N 0.0419025 2.27534 2.08254
CAL C 0.0666463 2.25416 2.09087
CAC C 0.0706237 2.23124 2.06438
CAD C 0.0967088 2.27182 2.09665
NAI N 0.0113312 2.31745 2.08821
CAM C 0.00161875 2.34578 2.10334
CAE C -0.032745 2.34432 2.11051
CAG C 0.00876437 2.37043 2.07932
CAK C 0.0372313 2.38888 2.08839
CAB C 0.0665769 2.37385 2.07634
CAA C 0.0344563 2.422 2.07683
OAD O -0.136993 2.27638 2.25032
CAJ C -0.11988 2.26505 2.22941
OAE O -0.126794 2.2431 2.21132
CAF C -0.0878287 2.27996 2.22536
CAG C -0.06475 2.25679 2.21171
CAK C -0.0362831 2.27402 2.19982
CAA C -0.00788563 2.25233 2.20204
NAH N -0.0411394 2.28258 2.16729
CAI C -0.0343637 2.31074 2.15591
OAC O -0.0243044 2.33169 2.17245
NAB N -0.0391969 2.31493 2.12578
NAB N 0.205558 2.2496 2.17825
CAE C 0.172952 2.25015 2.18751
CAF C 0.16465 2.28137 2.20155
CAG C 0.129777 2.28346 2.20602
CAH C 0.11766 2.31047 2.18756
CAK C 0.0849381 2.31865 2.19743
CAA C 0.0776306 2.34987 2.18251
NAI N 0.0625531 2.29613 2.18513
CAJ C 0.0386188 2.2848 2.20158
OAD O 0.0345487 2.29183 2.22899
NAC N 0.0193556 2.26563 2.18675
CAA C -0.0473137 2.44262 2.13587
CAI C -0.0212056 2.4318 2.15692
CAB C 0.00529563 2.45525 2.1554
CAF C -0.0337394 2.42935 2.18989
CAJ C -0.00950437 2.41534 2.21152
CAC C -0.0243506 2.40858 2.24347
NAG N 0.00383875 2.38694 2.19734
CAH C 0.0344794 2.38211 2.19628
OAE O 0.05291 2.40081 2.2072
NAD N 0.0444 2.35635 2.1833
CAG C 0.0990444 2.43358 2.37014
CAE C 0.127026 2.44371 2.38257
CAL C 0.152278 2.42355 2.38451
OAD O 0.179797 2.43324 2.39675
CAF C 0.149457 2.39335 2.37378
CAH C 0.121638 2.38319 2.36133
CAM C 0.0964544 2.40324 2.35969
CAI C 0.0671781 2.39228 2.34541
CAN C 0.0656288 2.40414 2.31191
CAA C 0.0961075 2.39688 2.29359
NAJ N 0.0395437 2.39011 2.29544
CAK C 0.0200031 2.4072 2.27878
OAC O 0.0227319 2.43543 2.27762
NAB N -0.00228938 2.39247 2.26363
CAA C 0.144971 2.43657 2.14128
CAI C 0.141039 2.4448 2.17541
CAB C 0.172119 2.45481 2.1889
CAF C 0.117683 2.47102 2.17786
CAJ C 0.106976 2.47597 2.21099
CAC C 0.07881 2.49817 2.21053
NAG N 0.0974719 2.44644 2.22462
CAH C 0.104178 2.43728 2.25386
OAE O 0.119556 2.45333 2.2717
NAD N 0.0933325 2.40949 2.26224
NAB N 0.0254375 2.58269 2.38116
CAI C 0.03367 2.59819 2.3558
OAD O 0.0210206 2.62184 2.34682
CAF C 0.0602637 2.58415 2.33773
CAG C 0.0543206 2.5499 2.33414
CAK C 0.0812844 2.53529 2.31756
CAA C 0.098975 2.51387 2.34046
NAH N 0.0689819 2.51723 2.29192
CAJ C 0.0804288 2.51859 2.26323
OAE O 0.102513 2.53538 2.25689
NAC N 0.0668081 2.5009 2.24186
NAB N 0.272135 2.39688 2.3453
CAE C 0.270562 2.42965 2.33637
CAF C 0.237101 2.44154 2.33729
CAG C 0.236245 2.47525 2.32612
CAH C 0.223827 2.47636 2.29278
CAK C 0.200031 2.50243 2.29007
CAA C 0.198112 2.51498 2.25592
NAI N 0.169021 2.4914 2.29949
CAJ C 0.150012 2.50825 2.31774
OAD O 0.15799 2.53327 2.32875
NAC N 0.122262 2.49667 2.3232
CAA C 0.106259 2.64601 2.18265
CAI C 0.129616 2.62836 2.20195
CAB C 0.161967 2.64178 2.19644
CAF C 0.120666 2.63109 2.23598
CAJ C 0.145387 2.61703 2.2571
CAC C 0.137154 2.62513 2.29116
NAG N 0.146451 2.58295 2.25428
CAH C 0.173206 2.5669 2.25463
OAE O 0.198343 2.58038 2.25583
NAD N 0.171241 2.53591 2.25317
CAA C 0.229978 2.58551 2.38571
CAG C 0.228036 2.59395 2.35184
CAB C 0.249264 2.5727 2.33204
NAE N 0.196192 2.59005 2.34044
CAF C 0.18204 2.61109 2.3223
OAD O 0.194851 2.6357 2.31497
NAC N 0.153504 2.60427 2.3124
CAA C 0.246697 2.62379 2.16546
CAM C 0.265498 2.62062 2.19507
CAB C 0.299885 2.6174 2.18718
CAH C 0.260249 2.64936 2.21467
CAN C 0.271141 2.6442 2.24775
NAJ N 0.253959 2.61851 2.26187
CAL C 0.261752 2.60707 2.28942
OAF O 0.283744 2.61773 2.30402
NAD N 0.245079 2.58364 2.30034
CAG C 0.264735 2.67376 2.26636
NAI N 0.232661 2.67344 2.27836
CAK C 0.211016 2.69286 2.26818
OAE O 0.216658 2.71198 2.24801
NAC N 0.183058 2.69073 2.28079
OAF O -0.0474756 2.10923 2.29808
CAJ C -0.0309644 2.08613 2.29933
NAH N -0.0329762 2.06263 2.27901
CAL C -0.0541125 2.06099 2.25278
CAC C -0.0476144 2.03095 2.23559
CAD C -0.0878287 2.06263 2.26342
NAI N -0.0093425 2.08252 2.32093
CAM C -0.00321438 2.10394 2.34585
CAE C 0.0304325 2.11395 2.34483
CAG C -0.00733063 2.08275 2.37357
CAK C -0.0351269 2.09001 2.39393
CAB C -0.063085 2.1016 2.37581
CAA C -0.0432669 2.06146 2.41283
OAD O 0.138634 2.26611 2.28609
CAJ C 0.121522 2.24419 2.27748
OAE O 0.128575 2.22391 2.25775
CAF C 0.0888694 2.24197 2.2922
CAG C 0.0683113 2.22234 2.27105
CAK C 0.0387344 2.2111 2.28695
CAA C 0.0120944 2.21785 2.26446
NAH N 0.0417406 2.1774 2.29118
CAI C 0.033485 2.16267 2.31689
OAC O 0.0224081 2.17634 2.33889
NAB N 0.0373006 2.1324 2.31739
NAB N -0.224914 2.20897 2.26492
CAE C -0.191336 2.21477 2.26268
CAF C -0.174062 2.19905 2.28931
CAG C -0.14282 2.21494 2.2956
CAH C -0.118053 2.18994 2.2999
CAK C -0.0884531 2.20307 2.31443
CAA C -0.0843831 2.18871 2.34675
NAI N -0.0620906 2.19378 2.29511
CAJ C -0.0378556 2.21207 2.28887
OAD O -0.0359825 2.23862 2.29898
NAC N -0.01554 2.20002 2.27145
CAA C 0.0446775 2.14279 2.44652
CAI C 0.01813 2.16228 2.43407
CAB C -0.0073075 2.16501 2.45836
CAF C 0.0308256 2.19382 2.42623
CAJ C 0.0060125 2.21396 2.41165
CAC C 0.0210206 2.24449 2.40098
NAG N -0.00936563 2.19803 2.38502
CAH C -0.040145 2.20057 2.3791
OAE O -0.0573269 2.21607 2.39527
NAD N -0.0513606 2.18598 2.35492
CAG C -0.0857012 2.37975 2.42956
CAE C -0.106375 2.40065 2.44288
CAL C -0.134888 2.4069 2.42859
OAD O -0.154984 2.42748 2.44145
CAF C -0.142843 2.39207 2.40117
CAH C -0.122308 2.37131 2.38782
CAM C -0.0939569 2.36499 2.4021
CAI C -0.0722887 2.34305 2.38689
CAN C -0.0700687 2.31308 2.40402
CAA C -0.100571 2.29513 2.40022
NAJ N -0.0453019 2.29529 2.38937
CAK C -0.0237494 2.27962 2.40496
OAC O -0.0231713 2.27915 2.4334
NAB N -0.00298313 2.26438 2.38782
CAA C -0.138403 2.1435 2.43051
CAI C -0.137201 2.17657 2.44258
CAB C -0.169714 2.18712 2.45165
CAF C -0.115324 2.17854 2.47065
CAJ C -0.106884 2.21246 2.47724
CAC C -0.0805444 2.21436 2.50167
NAG N -0.0968475 2.22717 2.44832
CAH C -0.106213 2.2552 2.43888
OAE O -0.123927 2.27134 2.45404
NAD N -0.0953444 2.26445 2.41216
NAB N -0.0190087 2.37073 2.58267
CAI C -0.0286056 2.3464 2.59847
OAD O -0.0188469 2.33946 2.62422
CAF C -0.0524937 2.32621 2.58191
CAG C -0.0628075 2.34256 2.55243
CAK C -0.0876438 2.32351 2.53615
CAA C -0.105149 2.34455 2.51285
NAH N -0.0735375 2.29724 2.51939
CAJ C -0.084545 2.26801 2.52071
OAE O -0.107046 2.26128 2.53661
NAC N -0.0698837 2.2465 2.50392
NAB N -0.314731 2.35329 2.46683
CAE C -0.281061 2.35607 2.47042
CAF C -0.265267 2.32795 2.45656
CAG C -0.23273 2.32536 2.46937
CAH C -0.224706 2.29118 2.47296
CAK C -0.201927 2.28776 2.49959
CAA C -0.200101 2.25353 2.51104
NAI N -0.171033 2.29779 2.48966
CAJ C -0.154082 2.31807 2.50618
OAD O -0.164003 2.32989 2.53018
NAC N -0.126355 2.32503 2.49538
CAA C -0.117082 2.19126 2.64567
CAI C -0.138079 2.21232 2.62682
CAB C -0.171333 2.20952 2.63873
CAF C -0.126841 2.24599 2.62931
CAJ C -0.148717 2.26745 2.61083
CAC C -0.139397 2.30239 2.61448
NAG N -0.149133 2.25878 2.5777
CAH C -0.175311 2.2589 2.56092
OAE O -0.200332 2.26597 2.57251
NAD N -0.173276 2.25124 2.53145
CAA C -0.237239 2.39059 2.56675
CAG C -0.234488 2.35803 2.5795
CAB C -0.255832 2.33576 2.56067
NAE N -0.202297 2.34682 2.57673
CAF C -0.187266 2.33132 2.59961
OAD O -0.199707 2.32672 2.62503
NAC N -0.157921 2.32147 2.59327
CAA C -0.25049 2.17139 2.62459
CAM C -0.267903 2.20143 2.6171
CAB C -0.301943 2.19459 2.61013
CAH C -0.265683 2.22282 2.64488
CAN C -0.277176 2.25496 2.63683
NAJ N -0.260064 2.26768 2.60995
CAL C -0.267556 2.29504 2.59709
OAF O -0.289132 2.31067 2.60708
NAD N -0.250976 2.30482 2.5733
CAG C -0.271279 2.27552 2.66522
NAI N -0.239274 2.28741 2.66446
CAK C -0.216543 2.27557 2.68195
OAE O -0.221422 2.25399 2.6999
NAC N -0.188469 2.28843 2.67924
OAF O -0.0982119 2.28567 2.044
CAJ C -0.0740462 2.29358 2.03129
NAH N -0.0491869 2.27511 2.03016
CAL C -0.0482387 2.2441 2.04309
CAC C -0.0251138 2.22499 2.02461
CAD C -0.0389425 2.24551 2.07708
NAI N -0.0709244 2.32129 2.01781
CAM C -0.0950669 2.34471 2.01707
CAE C -0.106051 2.34911 1.98396
CAG C -0.079365 2.37383 2.02944
CAK C -0.100779 2.39149 2.05098
CAB C -0.107023 2.37318 2.08037
CAA C -0.087505 2.4232 2.05857
OAD O -0.254976 2.27649 1.8779
CAJ C -0.232429 2.26442 1.89141
OAE O -0.219271 2.23968 1.88399
CAF C -0.21941 2.282 1.91904
CAG C -0.19906 2.26082 1.93817
CAK C -0.191221 2.27677 1.9683
CAA C -0.19573 2.25376 1.99529
NAH N -0.158846 2.28646 1.96675
CAI C -0.149156 2.31421 1.97607
OAC O -0.166986 2.33341 1.98655
NAB N -0.119209 2.31997 1.9735
NAB N -0.174756 2.25034 2.15898
CAE C -0.201373 2.25998 2.17788
CAF C -0.210599 2.29368 2.17138
CAG C -0.219618 2.29782 2.13737
CAH C -0.193071 2.31324 2.12039
CAK C -0.20202 2.32027 2.08705
CAA C -0.189648 2.35269 2.07949
NAI N -0.186989 2.29775 2.06665
CAJ C -0.200494 2.28655 2.04108
OAD O -0.226833 2.29446 2.03321
NAC N -0.183798 2.26678 2.02419
CAA C -0.136808 2.44538 1.94932
CAI C -0.15725 2.43361 1.97556
CAB C -0.158684 2.45768 2.00154
CAF C -0.189417 2.42764 1.9629
CAJ C -0.210831 2.41663 1.98872
CAC C -0.242836 2.41025 1.9751
NAG N -0.197673 2.38856 2.00411
CAH C -0.199916 2.3837 2.03467
OAE O -0.213606 2.40181 2.05161
NAD N -0.187382 2.35838 2.04617
CAG C -0.371064 2.43532 2.0905
CAE C -0.38961 2.44653 2.11419
CAL C -0.398421 2.4269 2.13851
OAD O -0.416689 2.43761 2.16176
CAF C -0.388592 2.39624 2.13902
CAH C -0.369908 2.38504 2.11535
CAM C -0.361097 2.40463 2.0914
CAI C -0.341371 2.39226 2.06653
CAN C -0.310222 2.40773 2.06676
CAA C -0.293156 2.40093 2.09772
NAJ N -0.292832 2.39478 2.04108
CAK C -0.276853 2.41171 2.02047
OAC O -0.275558 2.4402 2.02183
NAB N -0.262145 2.39573 1.99853
CAA C -0.139444 2.44144 2.14975
CAI C -0.173946 2.44713 2.14438
CAB C -0.189764 2.45541 2.17495
CAF C -0.177253 2.4738 2.12143
CAJ C -0.210599 2.47791 2.11035
CAC C -0.210253 2.50037 2.08222
NAG N -0.223919 2.44829 2.10033
CAH C -0.253103 2.43969 2.10628
OAE O -0.270794 2.45571 2.12148
NAD N -0.261706 2.41268 2.09522
NAB N -0.370439 2.58538 2.01781
CAI C -0.348633 2.60082 2.03284
OAD O -0.339567 2.62665 2.02565
CAF C -0.334642 2.58413 2.06021
CAG C -0.336492 2.54967 2.05547
CAK C -0.318662 2.53443 2.0815
CAA C -0.340146 2.51165 2.09929
NAH N -0.291722 2.5182 2.06901
CAJ C -0.263671 2.51917 2.08247
OAE O -0.258908 2.53401 2.10626
NAC N -0.241379 2.50298 2.06901
NAB N -0.333393 2.43048 2.295
CAE C -0.358206 2.44246 2.27469
CAF C -0.346274 2.44884 2.24179
CAG C -0.326687 2.47847 2.24167
CAH C -0.29637 2.47283 2.22439
CAK C -0.291421 2.4993 2.20183
CAA C -0.257196 2.51017 2.20199
NAI N -0.299099 2.48971 2.17013
CAJ C -0.317992 2.50633 2.15142
OAD O -0.331451 2.52969 2.16056
NAC N -0.321854 2.49567 2.12273
CAA C -0.194181 2.64076 2.10505
CAI C -0.212264 2.62497 2.13078
CAB C -0.205049 2.64076 2.16139
CAF C -0.246721 2.6273 2.12372
CAJ C -0.265891 2.6104 2.14836
CAC C -0.301273 2.61405 2.14073
NAG N -0.257589 2.57684 2.14984
CAH C -0.259671 2.55984 2.17638
OAE O -0.267926 2.57138 2.20107
NAD N -0.252733 2.53024 2.17499
CAA C -0.383251 2.56873 2.24593
CAG C -0.35335 2.58625 2.23959
CAB C -0.327566 2.57492 2.26238
NAE N -0.343175 2.58084 2.20741
CAF C -0.328491 2.60242 2.19035
OAD O -0.323149 2.62834 2.20093
NAC N -0.319772 2.59423 2.1613
CAA C -0.155839 2.6353 2.24389
CAM C -0.18833 2.62589 2.25324
CAB C -0.189047 2.61826 2.28787
CAH C -0.210322 2.65276 2.24607
CAN C -0.240963 2.64952 2.26367
NAJ N -0.257844 2.62221 2.25254
CAL C -0.284368 2.61269 2.26511
OAF O -0.295861 2.62642 2.28722
NAD N -0.297549 2.58759 2.25264
CAG C -0.26048 2.67889 2.25761
NAI N -0.27343 2.67861 2.22589
CAK C -0.262538 2.69679 2.20313
OAE O -0.240708 2.71471 2.20745
NAC N -0.276228 2.69455 2.1755
O O 0.0274031 2.48018 2.32468
O O -0.0584831 2.48099 2.45117
O O -0.0393587 2.44503 2.46646
O O 0.00807062 2.48406 2.24896
O O -0.057905 2.34601 2.29463
O O -0.103716 2.30122 2.30696
O O -0.0575119 2.29356 2.6543
O O -0.326039 2.47803 2.02354
O O -0.390373 2.47051 2.01936
O O -0.439051 2.53408 2.08298
O O -0.437317 2.50717 2.05309
O O 0.0158175 2.3143 2.27663
O O 0 2.25527 2.50001
O O -0.117429 2.30947 2.1225
O O -0.405659 2.47777 2.19843
O O -0.451215 2.46561 2.26404
O O -0.0271256 2.28866 2.32672
O O -0.180167 2.46936 2.40203
O O -0.0694444 2.56526 2.47046
O O -0.301527 2.30915 1.91948
O O -0.250166 2.33588 1.9744
O O -0.0224544 2.32221 2.48117
CL Cl 0 2.3184 1.99999
CL Cl 0 1.99999 2.32732
CL Cl -0.313459 2.41115 2.40471

#END
