     106
2a
  C      -0.43924        1.28736        0.20197
  C       0.95765        1.02771        0.16557
  C       1.40530       -0.29484        0.18294
  C       0.43901       -1.28788        0.20241
  C      -0.95784       -1.02819        0.16583
  C      -1.40554        0.29431        0.18264
  N       0.63398       -2.67053        0.27762
  C      -0.60027       -3.29385        0.29784
  C      -1.61063       -2.32034        0.18969
  C      -0.92624       -4.66887        0.47243
  N      -0.63430        2.66999        0.27666
  C       0.59989        3.29342        0.29681
  C       1.61036        2.31996        0.18873
  C       0.92559        4.66851        0.47148
  C       2.32677        4.94951        0.51926
  C      -0.01633       -5.74001        0.63861
  C      -0.46573       -7.02251        0.84340
  C      -1.84400       -7.29796        0.89059
  C      -2.75133       -6.28139        0.73221
  C      -2.32750       -4.94949        0.52124
  N       3.29513        4.00710        0.35458
  N      -3.29584       -4.00686        0.35708
  C       2.96839        2.74723        0.16816
  C      -2.96875       -2.74722        0.16993
  C       0.01552        5.73931        0.63891
  C       0.46474        7.02190        0.84365
  C       1.84296        7.29777        0.88948
  C       2.75043        6.28152        0.73001
  C       4.10712        1.83070       -0.10387
  C      -4.10693       -1.83012       -0.10264
  C       5.27008        1.90395        0.66696
  C       6.36780        1.11287        0.37239
  C       6.37106        0.22923       -0.71481
  C       5.21011        0.17323       -1.48608
  C       4.09789        0.95312       -1.18473
  C      -5.26886       -1.89928        0.67005
  C      -6.36597       -1.10766        0.37437
  C      -6.36978       -0.22786       -0.71595
  C      -5.20972       -0.17578       -1.48881
  C      -4.09802       -0.95595       -1.18628
  C       1.92948       -3.27102        0.25635
  C       2.44327       -3.76612       -0.93908
  C       3.70307       -4.35151       -0.95994
  C       4.45591       -4.42920        0.20720
  C       3.94830       -3.91649        1.39590
  C       2.68555       -3.33629        1.42293
  C      -1.92992        3.27020        0.25763
  C      -2.44437        3.76861       -0.93615
  C      -3.70421        4.35402       -0.95464
  C      -4.45649        4.42818        0.21309
  C      -3.94829        3.91201        1.40004
  C      -2.68543        3.33200        1.42478
  C       7.61891       -0.61133       -1.01954
  C       7.93801       -1.51650        0.18831
  C       8.81631        0.32611       -1.28319
  C       7.43525       -1.50683       -2.25347
  C      -7.61746        0.61237       -1.02258
  C      -7.93706        1.52001        0.18323
  C      -8.81471       -0.32591       -1.28440
  C      -7.43366        1.50532       -2.25835
  H       2.45663       -0.53594        0.20025
  H      -2.45691        0.53530        0.19952
  H       1.04569       -5.55637        0.61258
  H       0.24931       -7.82527        0.97068
  H      -2.18627       -8.31260        1.05082
  H      -3.81770       -6.46205        0.75914
  H      -1.04646        5.55537        0.61406
  H      -0.25042        7.82438        0.97200
  H       2.18510        8.31246        1.04968
  H       3.81677        6.46250        0.75608
  H       5.30731        2.59970        1.49445
  H       7.24532        1.19645        1.00090
  H       5.15658       -0.47894       -2.34587
  H       3.22249        0.89171       -1.81849
  H      -5.30597       -2.59212        1.50001
  H      -7.24269       -1.18802        1.00440
  H      -5.15645        0.47349       -2.35083
  H      -3.22318       -0.89729       -1.82108
  H       1.84750       -3.70101       -1.84011
  H       4.09673       -4.74561       -1.88799
  H       5.43714       -4.88565        0.18951
  H       4.53284       -3.97105        2.30509
  H       2.27661       -2.94178        2.34377
  H      -1.84909        3.70608       -1.83767
  H      -4.09833        4.75082       -1.88134
  H      -5.43780        4.88455        0.19720
  H      -4.53244        3.96374        2.30965
  H      -2.27605        2.93486        2.34429
  H       7.10892       -2.19662        0.39351
  H       8.82967       -2.11590       -0.01162
  H       8.12413       -0.93475        1.09170
  H       8.61797        0.97980       -2.13463
  H       9.71369       -0.25692       -1.50403
  H       9.03293        0.95808       -0.42139
  H       6.61369       -2.21417       -2.12516
  H       7.24465       -0.92168       -3.15503
  H       8.34544       -2.08521       -2.42330
  H      -7.10798        2.20035        0.38785
  H      -8.82840        2.11929       -0.01849
  H      -8.12422        0.94026        1.08770
  H      -8.61583       -0.98139       -2.13429
  H      -9.71222        0.25640       -1.50661
  H      -9.03092       -0.95588       -0.42105
  H      -6.61119        2.21198       -2.13206
  H      -7.24438        0.91814       -3.15887
  H      -8.34334        2.08434       -2.42868
     82
2b
  C      -2.05355        3.74266       -1.33886
  C      -1.57567        5.02942       -1.55629
  C      -1.88744        6.04999       -0.66529
  C      -2.69149        5.77872        0.43705
  C      -3.18311        4.49683        0.64446
  C       3.21697       -4.50803        0.62075
  C       2.73066       -5.79087        0.40722
  C       1.90372       -6.05381       -0.68018
  C       1.56515       -5.02413       -1.55051
  C       2.03856       -3.73682       -1.32692
  C       2.86670       -3.46245       -0.23676
  C      -2.86039        3.46074       -0.23474
  C      -3.44855        2.10783       -0.03461
  C       3.44990       -2.10815       -0.03171
  N      -4.75135        2.07992        0.13504
  N       4.75223       -2.07716        0.14249
  C      -5.40008        0.88772        0.24999
  C      -6.80226        0.92917        0.42226
  C      -7.53860       -0.22386        0.52349
  C      -6.89871       -1.47439        0.45574
  C      -5.53675       -1.55423        0.29134
  C       5.39880       -0.88437        0.25860
  C       6.79944       -0.92433        0.44366
  C       7.53455        0.22944        0.54512
  C       6.89478        1.47936        0.46443
  C       5.53407        1.55753        0.28885
  C       4.74661        0.38611        0.18459
  C       2.67021       -0.91803       -0.04233
  C       3.33197        0.32182        0.03902
  N       2.39518        1.33730        0.01020
  C      -4.74847       -0.38366        0.18620
  C      -2.67094        0.91684       -0.04344
  C      -3.33336       -0.32192        0.04561
  N      -2.39691       -1.33802        0.02431
  C      -0.09956        1.43187       -0.06027
  C      -1.25030        0.64172       -0.07090
  C      -1.11990       -0.77297       -0.03961
  C       0.09808       -1.43358       -0.04857
  C       1.24914       -0.64354       -0.06829
  C       1.11847        0.77129       -0.04728
  C       2.60687        2.74955        0.05603
  C       2.53131        3.42134        1.27246
  C       2.71938        4.79751        1.31402
  C       2.97865        5.50195        0.14345
  C       3.04267        4.82960       -1.07226
  C       2.85089        3.45399       -1.11927
  C      -2.61050       -2.75008        0.06784
  C      -2.56321       -3.42130        1.28598
  C      -2.75651       -4.79698        1.32468
  C      -2.99176       -5.50205        0.14946
  C      -3.02601       -4.83052       -1.06788
  C      -2.82974       -3.45543       -1.11173
  H      -1.81479        2.95495       -2.04199
  H      -0.96343        5.23507       -2.42534
  H      -1.51236        7.05182       -0.83243
  H      -2.94312        6.56975        1.13243
  H      -3.83063        4.28742        1.48532
  H       3.88248       -4.30477        1.44892
  H       3.00406       -6.58899        1.08612
  H       1.53170       -7.05602       -0.85201
  H       0.93627       -5.22319       -2.40914
  H       1.77934       -2.94253       -2.01514
  H      -7.26640        1.90553        0.46378
  H      -8.61245       -0.17404        0.65253
  H      -7.48190       -2.38311        0.53367
  H      -5.07087       -2.52550        0.24469
  H       7.26330       -1.90036        0.49497
  H       8.60720        0.18067        0.68415
  H       7.47654        2.38902        0.54146
  H       5.06856        2.52842        0.23366
  H      -0.15048        2.50936       -0.04521
  H       0.14899       -2.51086       -0.02405
  H       2.33277        2.86134        2.17677
  H       2.66385        5.31837        2.26106
  H       3.12638        6.57364        0.17786
  H       3.23981        5.37568       -1.98575
  H       2.89923        2.91889       -2.05865
  H      -2.38368       -2.86106        2.19418
  H      -2.72377       -5.31697        2.27327
  H      -3.14392       -6.57316        0.18179
  H      -3.20396       -5.37669       -1.98523
  H      -2.85506       -2.92146       -2.05263
     90
2c
  C      -5.53887       -0.70950        0.78487
  C      -6.43530        0.32626        0.60629
  C      -6.27802        1.21666       -0.45988
  C      -5.21050        1.04956       -1.33986
  C      -4.30551        0.01159       -1.13481
  C       4.19834       -0.00574       -1.31676
  C       5.10024       -1.01575       -1.59936
  C       6.21407       -1.21252       -0.77967
  C       6.41315       -0.37505        0.31760
  C       5.50696        0.64715        0.57708
  C      -4.44495       -0.87783       -0.07352
  C       4.38204        0.84452       -0.22057
  C       4.05395        5.48768        0.62141
  C       3.39557        6.67867        0.79469
  C       1.99019        6.71572        0.76095
  C       1.26649        5.56660        0.55027
  C      -3.53287       -2.03756        0.09938
  C       3.47909        1.99635        0.03576
  N      -4.12220       -3.19858        0.28495
  N       4.07809        3.15090        0.23162
  C      -3.38215       -4.33806        0.36896
  C      -4.08159       -5.55140        0.56045
  C      -3.41839       -6.75097        0.61934
  C      -2.01872       -6.78783        0.48658
  C      -1.30408       -5.62780        0.30671
  C       3.34432        4.28441        0.40466
  C       1.91551        4.32317        0.36295
  C       2.05926        1.88534        0.04922
  C       1.29129        3.05764        0.17486
  N      -0.05098        2.72456        0.16469
  C      -1.95751       -4.37388        0.24994
  C      -2.11389       -1.92379        0.05545
  C      -1.34074       -3.09873        0.10932
  N      -0.00104       -2.76234        0.06110
  C      -1.33209        0.58122        0.06869
  C      -1.19212       -0.80752        0.02614
  C       0.11272       -1.37023        0.02009
  C       1.27610       -0.61752        0.00533
  C       1.13504        0.77130        0.01765
  C      -0.16872        1.33367        0.07704
  O      -7.21183        2.20338       -0.55696
  C      -7.12872        3.11132       -1.64205
  O       7.04274       -2.23463       -1.13247
  C       8.21407       -2.45455       -0.36498
  C      -1.17983        3.59803        0.13348
  C      -1.94274        3.79074        1.28130
  C      -3.04681        4.63430        1.24361
  C      -3.38756        5.28609        0.06355
  C      -2.62961        5.08355       -1.08517
  C      -1.53138        4.23307       -1.05478
  C       1.13900       -3.62252        0.10501
  C       1.72443       -3.93631        1.32790
  C       2.84475       -4.75753        1.36627
  C       3.38405       -5.25807        0.18620
  C       2.80440       -4.93278       -1.03519
  C       1.68389       -4.11184       -1.07836
  H      -5.68075       -1.41213        1.59488
  H      -7.27399        0.46192        1.27660
  H      -5.07386        1.70987       -2.18351
  H      -3.48838       -0.11191       -1.83390
  H       3.34982        0.14097       -1.97248
  H       4.96677       -1.65961       -2.45859
  H       7.26722       -0.50085        0.96688
  H       5.67986        1.31403        1.41103
  H       5.13396        5.42746        0.64165
  H       3.95530        7.59092        0.95854
  H       1.47177        7.65533        0.90352
  H       0.18985        5.62224        0.53595
  H      -5.15828       -5.49255        0.64867
  H      -3.97075       -7.67118        0.76263
  H      -1.49776       -7.73596        0.52591
  H      -0.23166       -5.68294        0.20943
  H      -2.30147        1.05180        0.11500
  H       2.24593       -1.08986        0.00274
  H      -7.97019        3.79118       -1.52926
  H      -6.19551        3.68184       -1.61597
  H      -7.20859        2.59468       -2.60309
  H       8.72459       -3.29420       -0.83109
  H       8.87094       -1.57997       -0.37798
  H       7.97324       -2.70898        0.67152
  H      -1.66249        3.28597        2.19638
  H      -3.63731        4.78535        2.13784
  H      -4.24233        5.94980        0.03943
  H      -2.89243        5.58729       -2.00659
  H      -0.93376        4.06788       -1.94171
  H       1.29478       -3.54176        2.23924
  H       3.29579       -5.00520        2.31846
  H       4.25757       -5.89635        0.21752
  H       3.22575       -5.31558       -1.95562
  H       1.22262       -3.85203       -2.02216
     88
2d
  C      -4.98942       -2.20630        0.92646
  C      -6.12922       -1.42056        0.87033
  C      -6.30654       -0.52783       -0.18417
  C      -5.34489       -0.43639       -1.18464
  C      -4.19817       -1.21624       -1.11424
  C       4.99489        2.19929        0.96880
  C       6.17411        1.47901        0.85248
  C       6.36297        0.62642       -0.23157
  C       5.36253        0.49370       -1.19040
  C       4.17788        1.20403       -1.05878
  C      -3.99977       -2.09966       -0.05327
  C       3.97798        2.06525        0.02184
  C       2.27078        6.44254        0.50352
  C       1.28747        7.39726        0.56008
  C      -0.06404        7.02116        0.45942
  C      -0.41273        5.70168        0.30090
  C      -2.79278       -2.96968        0.02598
  C       2.75581        2.91087        0.13077
  N      -3.03644       -4.25361        0.15486
  N       2.98835        4.19414        0.28915
  C      -2.00337       -5.14104        0.20070
  C      -2.33321       -6.50975        0.32092
  C      -1.35678       -7.47241        0.36009
  C      -0.00199       -7.10294        0.28067
  C       0.35688       -5.78136        0.16828
  C       1.95100        5.07551        0.34182
  C       0.57783        4.69328        0.23414
  C       1.43518        2.38967        0.06042
  C       0.35557        3.29420        0.09850
  N      -0.82947        2.58784        0.04701
  C      -0.62586       -4.76382        0.12737
  C      -1.46903       -2.45456       -0.01419
  C      -0.39335       -3.36239        0.03749
  N       0.79366       -2.65702        0.02989
  C      -1.43619        0.16845       -0.01621
  C      -0.90463       -1.12191       -0.02594
  C       0.50599       -1.28969        0.00225
  C       1.40557       -0.23541        0.02397
  C       0.87377        1.05560        0.01664
  C      -0.53737        1.22201        0.00713
  C       7.62792       -0.17629       -0.35594
  F       7.48200       -1.43186        0.14023
  F       8.65875        0.37994        0.31059
  F       8.01675       -0.32096       -1.64075
  C      -7.51229        0.36817       -0.19944
  F      -8.61598       -0.25248        0.26521
  F      -7.80186        0.82885       -1.43242
  F      -7.33184        1.46194        0.58625
  C      -2.16495        3.08722       -0.05966
  C      -2.98276        3.13167        1.06505
  C      -4.29147        3.58556        0.94881
  C      -4.78114        3.99665       -0.28584
  C      -3.96216        3.94731       -1.40886
  C      -2.65630        3.48493       -1.29998
  C       2.13324       -3.15441        0.08310
  C       2.77186       -3.29150        1.31183
  C       4.08500       -3.74395        1.35963
  C       4.76019       -4.05389        0.18412
  C       4.12103       -3.90949       -1.04255
  C       2.80868       -3.45485       -1.09605
  H      -4.85685       -2.91585        1.73154
  H      -6.88384       -1.50489        1.64073
  H      -5.49070        0.23834       -2.01655
  H      -3.45604       -1.14403       -1.89846
  H       4.85808        2.88689        1.79188
  H       6.95248        1.59151        1.59440
  H       5.51341       -0.15157       -2.04513
  H       3.41218        1.10772       -1.81723
  H       3.31872        6.70085        0.57662
  H       1.54869        8.44076        0.68225
  H      -0.83827        7.77617        0.50777
  H      -1.45623        5.43982        0.22980
  H      -3.38365       -6.76282        0.37478
  H      -1.62621       -8.51715        0.44957
  H       0.76669       -7.86456        0.30821
  H       1.40252       -5.52484        0.11038
  H      -2.49946        0.34701       -0.01071
  H       2.46880       -0.41377        0.05904
  H      -2.58952        2.81352        2.02169
  H      -4.93004        3.61383        1.82178
  H      -5.80182        4.34483       -0.37356
  H      -4.34143        4.26228       -2.37246
  H      -2.01131        3.43709       -2.16774
  H       2.23633       -3.04657        2.21969
  H       4.58168       -3.85029        2.31518
  H       5.78530       -4.39781        0.22314
  H       4.64527       -4.14651       -1.95924
  H       2.30067       -3.33687       -2.04438
     82
2e
  F      -5.73675       -1.68246        2.32498
  F      -4.02499        0.40399        2.31939
  F      -4.79174        1.00944       -2.29974
  F      -6.51171       -1.06694       -2.28147
  F       4.15390       -0.51142        2.32365
  F       5.74836        1.66895        2.30790
  F       4.67646       -0.91692       -2.35015
  F       6.27439        1.25828       -2.35611
  C      -1.28984       -0.61971        0.01334
  C      -0.12676       -1.37263        0.01862
  C       1.17304       -0.79981        0.01376
  C       1.32056        0.58690        0.00792
  C       0.15788        1.33920        0.01100
  C      -1.14252        0.76772        0.01387
  N      -0.00224       -2.76590        0.02183
  C      -2.06387        1.87796        0.01630
  C      -1.30307        3.06225        0.01254
  C      -1.94305        4.33221        0.00697
  C      -1.30420        5.59481        0.00190
  C      -2.04000        6.75471       -0.00412
  C      -3.44596        6.71172       -0.00487
  C      -4.09520        5.50347       -0.00130
  C      -3.37338        4.28945        0.00327
  C       2.09623       -1.90747        0.01105
  C       1.33950       -3.09311        0.01673
  C       1.98704       -4.35964        0.02076
  N      -4.09872        3.13334        0.00427
  C       1.35581       -5.62537        0.05864
  C       2.09753       -6.78157        0.05456
  C       3.50250       -6.73160        0.01066
  C       4.14492       -5.52006       -0.02048
  C       3.41738       -4.30968       -0.01084
  N       4.13839       -3.15019       -0.02564
  N       0.03729        2.73186        0.00969
  C      -3.47284        1.98371        0.01335
  C      -4.35859        0.77571        0.01093
  C      -4.62096        0.05820        1.17228
  C      -5.49998       -1.01565        1.19205
  C      -6.14119       -1.39402        0.02125
  C      -5.89655       -0.70011       -1.15518
  C      -5.01254        0.36996       -1.14753
  F      -6.98834       -2.42332        0.02559
  C       4.36853       -0.78159       -0.01249
  C       4.93177       -0.30384       -1.19028
  C       5.75333        0.81511       -1.20959
  C       6.02803        1.48184       -0.02405
  C       5.48370        1.02559        1.16803
  C       4.66521       -0.09519        1.15927
  F       6.80936        2.56198       -0.03029
  C       3.50538       -2.00545       -0.00628
  C       1.17871        3.59370        0.01690
  C       1.74923        3.97570        1.22751
  C       2.88325        4.77946        1.23208
  C       3.44858        5.19578        0.03131
  C       2.87974        4.80608       -1.17668
  C       1.74631        4.00140       -1.18668
  C      -1.13858       -3.63304       -0.01889
  C      -1.79169       -3.97213        1.16234
  C      -2.91797       -4.78578        1.11854
  C      -3.39085       -5.25720       -0.10151
  C      -2.73967       -4.90999       -1.28073
  C      -1.61626       -4.09276       -1.24281
  H      -2.26121       -1.09062        0.00887
  H       2.29146        1.05835        0.00172
  H      -0.22737        5.65484        0.00263
  H      -1.53099        7.71004       -0.00815
  H      -4.01314        7.63374       -0.00881
  H      -5.17489        5.43787       -0.00262
  H       0.27982       -5.69043        0.09442
  H       1.59397       -7.73925        0.08603
  H       4.07453       -7.65061        0.00506
  H       5.22390       -5.44899       -0.04909
  H       1.30176        3.64343        2.15508
  H       3.32661        5.07614        2.17360
  H       4.33381        5.81828        0.03693
  H       3.31987        5.12484       -2.11257
  H       1.29658        3.68879       -2.12003
  H      -1.41305       -3.60023        2.10543
  H      -3.42544       -5.04940        2.03721
  H      -4.26826       -5.88993       -0.13380
  H      -3.10847       -5.27099       -2.23199
  H      -1.10366       -3.81250       -2.15372
     76
2f
  C       3.48287        4.30770       -0.68803
  C       2.99163        5.53888       -0.18313
  C       2.36406        5.39812        1.02095
  S       2.35991        3.76206        1.54093
  C      -2.16901       -3.58123        1.35543
  C      -2.09440       -4.99129        1.47282
  C      -2.97992       -5.62908        0.64997
  S      -3.92735       -4.51956       -0.24888
  C      -0.15100       -1.39487        0.04482
  C       1.11445       -0.83381        0.00433
  C       1.35756        0.56577        0.00537
  C       0.27264        1.44344       -0.02379
  C      -0.99408        0.88148       -0.01573
  C      -1.23679       -0.51727        0.05834
  N       2.34060       -1.50155       -0.06262
  C      -2.67538       -0.67970        0.05352
  C      -3.23602        0.60381       -0.09065
  C      -4.63670        0.77601       -0.28129
  C      -5.31648        1.99724       -0.50097
  C      -6.67225        2.01967       -0.72514
  C      -7.41469        0.82535       -0.73939
  C      -6.78508       -0.37518       -0.53066
  C      -5.39185       -0.43804       -0.29817
  C       2.79547        0.72434       -0.03560
  C       3.35522       -0.56563       -0.11229
  C       4.75681       -0.74432       -0.27865
  N      -4.85185       -1.66617       -0.08081
  C       5.44288       -1.97677       -0.39284
  C       6.80221       -2.01021       -0.59046
  C       7.54151       -0.81704       -0.68215
  C       6.90598        0.39347       -0.57155
  C       5.50929        0.46865       -0.36647
  N       4.96548        1.71071       -0.24143
  N      -2.22235        1.54312       -0.09982
  C      -3.55699       -1.79798        0.12084
  C      -3.11026       -3.15950        0.44890
  C       3.20697        3.23831        0.12159
  C       3.66947        1.84579       -0.06014
  C      -2.33396        2.96696       -0.08569
  C      -2.64866        3.62380        1.10073
  C      -2.75320        5.00894        1.11617
  C      -2.52727        5.73908       -0.04605
  C      -2.19385        5.08159       -1.22508
  C      -2.09720        3.69519       -1.24766
  C       2.43547       -2.92701       -0.07486
  C       2.64830       -3.61884        1.11400
  C       2.72068       -5.00665        1.10109
  C       2.56824       -5.70234       -0.09355
  C       2.34154       -5.00891       -1.27737
  C       2.27290       -3.62090       -1.27011
  H       4.03303        4.20298       -1.61174
  H       3.10412        6.48709       -0.68924
  H       1.90629        6.16094        1.62935
  H      -1.57391       -2.89927        1.94398
  H      -1.41891       -5.50598        2.14099
  H      -3.12805       -6.69038        0.53200
  H      -0.28685       -2.46439        0.03988
  H       0.40885        2.51247       -0.06712
  H      -4.77116        2.92715       -0.50308
  H      -7.17000        2.96604       -0.89388
  H      -8.48254        0.85622       -0.91540
  H      -7.32864       -1.31049       -0.53347
  H       4.89964       -2.90600       -0.32963
  H       7.30645       -2.96420       -0.67721
  H       8.61233       -0.85701       -0.83690
  H       7.44766        1.32801       -0.63124
  H      -2.81965        3.04508        1.99894
  H      -3.00752        5.51763        2.03708
  H      -2.60719        6.81842       -0.03205
  H      -2.01251        5.64644       -2.13024
  H      -1.84657        3.17218       -2.16118
  H       2.76542       -3.06585        2.03685
  H       2.89352       -5.54382        2.02471
  H       2.62228       -6.78331       -0.10118
  H       2.21818       -5.54753       -2.20790
  H       2.09926       -3.06960       -2.18484
     122
2g
  C      -0.36156       -1.31306        0.02028
  C       1.01616       -0.96702       -0.03764
  C       1.38429        0.38071       -0.05702
  C       0.36114        1.31437       -0.01432
  C      -1.01658        0.96831        0.04338
  C      -1.38468       -0.37942        0.06276
  N       0.47059        2.70744       -0.01947
  C      -0.79989        3.25354        0.03235
  C      -1.74342        2.21526        0.06972
  C      -1.21932        4.61377        0.05552
  N      -0.47098       -2.70623        0.02591
  C       0.79949       -3.25224       -0.02563
  C       1.74302       -2.21399       -0.06368
  C       1.21881       -4.61253       -0.04788
  C       2.63539       -4.79977       -0.10520
  C      -0.38425        5.75533        0.03200
  C      -0.91907        7.02109        0.06413
  C      -2.31140        7.20553        0.12211
  C      -3.14718        6.11684        0.14597
  C      -2.63596        4.80083        0.11281
  N       3.54048       -3.77720       -0.12908
  N      -3.54104        3.77819        0.13563
  C       3.12844       -2.53431       -0.10822
  C      -3.12887        2.53534        0.11399
  C       0.38351       -5.75391       -0.02328
  C       0.91816       -7.01977       -0.05437
  C       2.31046       -7.20440       -0.11238
  C       3.14643       -6.11589       -0.13733
  C       1.72834        3.37846       -0.10999
  C       2.44595        3.67071        1.04609
  C       3.67809        4.30740        0.95242
  C       4.19635        4.64543       -0.29305
  C       3.48259        4.34167       -1.44743
  C       2.25051        3.70493       -1.35838
  C      -1.72889       -3.37682        0.11742
  C      -2.25090       -3.70221        1.36615
  C      -3.48308       -4.33863        1.45589
  C      -4.19708       -4.64324        0.30188
  C      -3.67897       -4.30629       -0.94396
  C      -2.44677       -3.66985       -1.03832
  C      15.42882        0.99199        0.18401
  C      13.96774        1.43816        0.18104
  C      12.97928        0.27601        0.07796
  C      11.51432        0.71347        0.07220
  C      10.52494       -0.44885       -0.01863
  C       9.06037       -0.00919       -0.02421
  C       8.06928       -1.17152       -0.09102
  C       6.60505       -0.73067       -0.09406
  C       5.61920       -1.89912       -0.12555
  C       4.16563       -1.43548       -0.12355
  C     -15.42624       -0.99903       -0.21630
  C     -13.96467       -1.44361       -0.21228
  C     -12.97770       -0.28092       -0.10103
  C     -11.51228       -0.71683       -0.09429
  C     -10.52431        0.44597        0.00541
  C      -9.05934        0.00766        0.01202
  C      -8.06935        1.17045        0.08705
  C      -6.60483        0.73058        0.09136
  C      -5.61962        1.89945        0.12820
  C      -4.16587        1.43629        0.12785
  H       2.41670        0.69055       -0.10257
  H      -2.41707       -0.68931        0.10852
  H       0.68729        5.63973       -0.01017
  H      -0.26116        7.88061        0.04526
  H      -2.72225        8.20698        0.14783
  H      -4.22240        6.22863        0.19040
  H      -0.68799       -5.63798        0.01891
  H       0.26018       -7.87921       -0.03464
  H       2.72115       -8.20593       -0.13731
  H       4.22161       -6.22791       -0.18185
  H       2.03098        3.40561        2.00970
  H       4.23209        4.53933        1.85282
  H       5.15565        5.14159       -0.36410
  H       3.88463        4.59969       -2.41865
  H       1.68485        3.46504       -2.24920
  H      -1.68502       -3.46180        2.25670
  H      -3.88499       -4.59576        2.42740
  H      -5.15645       -5.13920        0.37344
  H      -4.23309       -4.53901       -1.84409
  H      -2.03191       -3.40563       -2.00222
  H      16.10707        1.84420        0.26025
  H      15.63602        0.32675        1.02596
  H      15.67800        0.45063       -0.73208
  H      13.79895        2.12899       -0.65193
  H      13.75893        2.00784        1.09284
  H      13.14743       -0.41420        0.91287
  H      13.18995       -0.29610       -0.83308
  H      11.34557        1.39818       -0.76705
  H      11.30763        1.29222        0.97992
  H      10.69307       -1.13177        0.82199
  H      10.73132       -1.02970       -0.92485
  H       8.88833        0.66278       -0.87310
  H       8.85933        0.58396        0.87553
  H       8.24112       -1.84121        0.75925
  H       8.26861       -1.76738       -0.98884
  H       6.42769       -0.07630       -0.95596
  H       6.41423       -0.11623        0.79400
  H       5.79043       -2.55305        0.73279
  H       5.80152       -2.51863       -1.00684
  H       3.98090       -0.80010       -0.99825
  H       3.98963       -0.78830        0.74400
  H     -16.10340       -1.85160       -0.29795
  H     -15.67796       -0.46221        0.70176
  H     -15.63235       -0.33009       -1.05558
  H     -13.75315       -2.00839       -1.12650
  H     -13.79700       -2.13851        0.61753
  H     -13.19104        0.28628        0.81245
  H     -13.14477        0.41335       -0.93278
  H     -11.30283       -1.29013       -1.00484
  H     -11.34476       -1.40617        0.74141
  H     -10.73346        1.02163        0.91430
  H     -10.69109        1.13330       -0.83189
  H      -8.85571       -0.58049       -0.89041
  H      -8.88859       -0.66867        0.85771
  H      -8.27128        1.76173        0.98731
  H      -8.23970        1.84414       -0.76036
  H      -6.41197        0.11918       -0.79835
  H      -6.42861        0.07351        0.95143
  H      -5.80403        2.51647        1.01080
  H      -5.78936        2.55563       -0.72870
  H      -3.98871        0.78936       -0.73965
  H      -3.98205        0.80075        1.00262
     68
2h
  C      -6.37234        2.58849       -0.00104
  H      -3.22214       -2.16587       -2.13865
  H      -4.14260       -4.46955       -2.16052
  H      -4.63527       -5.62288       -0.02568
  H      -4.19802       -4.47666        2.12552
  H      -3.27700       -2.17326        2.13456
  H       3.26868        2.15035       -2.14147
  H       4.18981        4.45363       -2.16084
  H       4.63593        5.62289       -0.02419
  H       4.15166        4.49260        2.12510
  H       3.23100        2.18894        2.13168
  H      -1.17665        3.98913       -0.87205
  H      -1.18061        3.99148        0.88892
  H      -2.37327        4.96337        0.00432
  H       1.17921       -3.99119       -0.87740
  H       1.17726       -3.98890        0.88356
  H       2.37277       -4.96326        0.00577
  H       0.46268        2.47374        0.00301
  H      -0.46262       -2.47351        0.00837
  H       5.55751        1.19253        0.00463
  H       7.87383        0.44402        0.00925
  H       8.41621       -1.98072        0.01130
  H       6.57800       -3.65086        0.00820
  H      -5.55742       -1.19269        0.00245
  H      -7.87389       -0.44436       -0.00380
  H      -8.41642        1.98033       -0.00691
  H      -6.57837        3.65060       -0.00263
  C      -3.43929       -2.68059       -1.21191
  C      -3.95598       -3.97089       -1.21819
  C      -4.23238       -4.61831       -0.01868
  C      -3.98729       -3.97509        1.18988
  C      -3.47043       -2.68490        1.20081
  C      -3.20575       -2.03466       -0.00119
  C       3.46588        2.67191       -1.21401
  C       3.98290        3.96207       -1.21904
  C       4.23294        4.61836       -0.01860
  C       3.96127        3.98393        1.18891
  C       3.44443        2.69371        1.19860
  C       3.20602        2.03465       -0.00403
  C      -1.82573        4.02370        0.00690
  C       1.82534       -4.02351        0.00388
  C      -1.27539       -0.48186        0.00683
  C      -1.05574        0.92253        0.00550
  C       0.25111        1.41548        0.00419
  C       1.27538        0.48205        0.00441
  C       1.05567       -0.92234        0.00631
  C      -0.25118       -1.41522        0.00751
  N       2.65347        0.71743        0.00252
  C       3.31256       -0.49941        0.00256
  C       2.36274       -1.53295        0.00467
  C       4.70398       -0.79853        0.00316
  N      -2.65349       -0.71734        0.00790
  C      -3.31263        0.49943        0.00611
  C      -2.36287        1.53305        0.00543
  C      -4.70411        0.79845        0.00405
  C      -5.01580        2.19499        0.00312
  C       5.76766        0.13455        0.00477
  C       7.07566       -0.28732        0.00753
  C       7.38220       -1.65948        0.00860
  C       6.37208       -2.58872        0.00684
  C       5.01557       -2.19511        0.00381
  N      -4.07858        3.18861        0.00504
  N       4.07828       -3.18866        0.00300
  C      -2.80320        2.88291        0.00597
  C       2.80294       -2.88284        0.00374
  C      -5.76772       -0.13473        0.00195
  C      -7.07576        0.28703       -0.00180
  C      -7.38240        1.65917       -0.00341
     62
2i
  C       4.38824        4.49125       -0.01523
  C       4.08163        3.87275        1.19219
  C       3.52175        2.60068        1.20223
  C       3.27425        1.94436       -0.00012
  C      -3.51026       -2.60508       -1.20077
  C      -4.06974       -3.87740       -1.19132
  C      -4.38793       -4.49130        0.01535
  C      -4.14153       -3.83311        1.21567
  C      -3.58071       -2.56156        1.21103
  C      -3.27423       -1.94445        0.00138
  C      -1.28989       -0.45595       -0.00162
  C      -1.02521        0.94025        0.00739
  C       0.28687        1.41219        0.01092
  C       1.28985        0.45592        0.00571
  C       1.02517       -0.94027       -0.00173
  C      -0.28695       -1.41212       -0.00580
  N       2.67720        0.64659        0.00659
  C       3.29586       -0.59213        0.00061
  C       2.30935       -1.58882       -0.00534
  C       4.67155       -0.95645        0.00313
  N      -2.67740       -0.64649       -0.00504
  C      -3.29587        0.59221        0.00161
  C      -2.30937        1.58885        0.01005
  C      -4.67159        0.95656       -0.00544
  C      -4.92730        2.36790        0.00263
  C       5.77339       -0.06826        0.01424
  C       7.06240       -0.54362        0.01946
  C       7.31349       -1.92752        0.01391
  C       6.26702       -2.81495        0.00300
  C       4.92721       -2.36784       -0.00307
  N      -3.95064        3.32593        0.01668
  N       3.95053       -3.32593       -0.01274
  C      -2.70073        2.94064        0.01931
  C       2.70063       -2.94063       -0.01332
  C      -5.77329        0.06827       -0.02291
  C      -7.06232        0.54351       -0.03192
  C      -7.31347        1.92738       -0.02336
  C      -6.26714        2.81489       -0.00655
  C       4.12997        3.83768       -1.21550
  C       3.56925        2.56605       -1.21020
  H      -6.43000        3.88445       -0.00075
  H      -8.33375        2.28960       -0.03075
  H      -7.88991       -0.15423       -0.04633
  H      -5.60518       -0.99743       -0.03084
  H       1.94731       -3.72417       -0.02037
  H      -1.94744        3.72419        0.02921
  H       6.42967       -3.88455       -0.00048
  H       8.33375       -2.28980        0.01917
  H       7.89003        0.15417        0.02833
  H       5.60561        0.99752        0.01994
  H      -0.51083       -2.47005       -0.01232
  H       0.51090        2.47007        0.01845
  H      -3.38428       -2.03878        2.13800
  H      -4.38473       -4.30941        2.15661
  H      -4.82404       -5.48190        0.02062
  H      -4.25699       -4.38857       -2.12676
  H      -3.26008       -2.11611       -2.13314
  H       3.28043        2.10815        2.13507
  H       4.27838        4.38022        2.12770
  H       4.82467        5.48170       -0.02090
  H       4.36371        4.31748       -2.15706
  H       3.36366        2.04719       -2.13739
     62
8a
  C      -3.23156        2.83697       -1.23586
  H       1.65971        3.04705        0.11565
  H      -7.48117       -0.84086        0.50746
  H      -7.92763       -3.27611        0.64328
  H      -6.05574       -4.89496        0.47134
  H      -3.75628       -4.10138        0.17857
  H       7.49377        0.82537        0.47495
  H       7.95142        3.25760        0.63064
  H       6.08331        4.88460        0.49339
  H       3.77939        4.10273        0.21148
  H      -1.64667       -3.04050        0.08240
  H      -0.98831        2.31749        0.00080
  H       0.99848       -2.30881       -0.03586
  H       5.11428       -2.66759        1.55383
  H       5.06004       -5.12270        1.25921
  H       3.87783       -6.11236       -0.68069
  H       2.74369       -4.63061       -2.31229
  H       2.76172       -2.18864       -1.98507
  H      -5.20325        2.65842        1.50491
  H      -5.18369        5.11203        1.19355
  H      -3.93907        6.11067       -0.70264
  H      -2.71132        4.63902       -2.27424
  H      -2.70010        2.19991       -1.93115
  C      -3.98660        0.78841        0.00811
  C       3.91826       -2.26340       -0.17562
  C       3.99060       -0.78637       -0.00295
  N       1.80669        2.05791        0.02906
  N      -5.19066        0.28343        0.17643
  C      -5.36550       -1.06534        0.26840
  C      -6.67722       -1.56190        0.44137
  C      -6.91608       -2.91259        0.51398
  C      -5.85441       -3.83293        0.41653
  C      -4.56607       -3.38487        0.25239
  N       5.19758       -0.28810        0.16151
  C      -4.29519       -2.00238        0.17896
  C      -3.01087       -1.42656        0.04681
  C      -2.82567       -0.03739       -0.01993
  C       5.37716        1.06006        0.25907
  C       6.69232        1.55036        0.42329
  C       6.93737        2.89912        0.50707
  C       5.87803        3.82383        0.42906
  C       4.58665        3.38209        0.27168
  C       4.30912        2.00157        0.18671
  C       3.02180        1.43166        0.05602
  C       2.83375        0.04395       -0.02510
  N      -1.79545       -2.05065        0.00805
  C       1.40051       -0.17970       -0.05651
  C       0.79332        1.10990       -0.02667
  C      -0.57496        1.31995       -0.02950
  C      -1.39203        0.18848       -0.05072
  C      -0.78378       -1.10118       -0.03972
  C       0.58428       -1.31130       -0.05011
  C      -3.92754        2.26493       -0.16873
  C       4.57747       -3.10498        0.72273
  C       4.55236       -4.48257        0.54862
  C       3.88789       -5.03895       -0.53952
  C       3.24604       -4.20779       -1.45105
  C       3.25499       -2.83031       -1.26601
  C      -4.63991        3.10066        0.69435
  C      -4.63429        4.47682        0.51004
  C      -3.93517        5.03827       -0.55362
  C      -3.24041        4.21297       -1.43080
     62
8b
  F      -4.82800        3.14727       -2.29537
  H      -0.11726       -3.46419        0.04391
  H       6.38247        4.05881        0.16577
  H       5.73304        6.45282        0.19531
  H       3.33685        7.09015        0.16072
  H       1.59660        5.36871        0.10105
  H      -6.35369       -4.06138        0.08351
  H      -5.69565       -6.45309        0.11847
  H      -3.29692       -7.08151        0.10503
  H      -1.56253       -5.35395        0.05930
  H       0.14113        3.47955        0.06852
  H       1.93496       -1.61986        0.04775
  H      -1.91197        1.63510        0.04510
  C       3.91375        1.07006        0.05560
  F       6.16719       -4.09028       -0.16905
  C       4.46944       -1.05906       -1.16743
  C       5.03382       -2.32447       -1.24167
  C       5.62472       -2.87482       -0.11280
  C       5.64744       -2.15702        1.07481
  C       5.07908       -0.89127        1.12119
  C       4.47783       -0.31462        0.00709
  F      -6.23879        4.06096       -0.15637
  C      -5.20548        0.81161        1.05096
  C      -5.80069        2.06512        1.01858
  C      -5.67223        2.85607       -0.11438
  C      -4.94930        2.38926       -1.20304
  C      -4.36298        1.13286       -1.14533
  C      -4.47388        0.31574       -0.02506
  C      -3.89457       -1.06186        0.00681
  N      -0.68779       -2.63831        0.03279
  N       4.79515        2.03947        0.09313
  C       4.36844        3.33668        0.11695
  C       5.34302        4.35810        0.15294
  C       4.97478        5.68084        0.16881
  C       3.61404        6.04407        0.14947
  C       2.63989        5.07654        0.11590
  N      -4.77148       -2.03684        0.03045
  C       2.99178        3.71002        0.09992
  C       2.07764        2.63205        0.07077
  C       2.51722        1.30010        0.05304
  C      -4.34164       -3.33203        0.05184
  C      -5.31313       -4.35700        0.07839
  C      -4.94012       -5.67825        0.09753
  C      -3.57782       -6.03645        0.09005
  C      -2.60692       -5.06542        0.06423
  C      -2.96389       -3.70024        0.04534
  C      -2.05413       -2.61856        0.02726
  C      -2.49605       -1.28679        0.01412
  N       0.71113        2.65321        0.06339
  C      -1.31529       -0.44999        0.02459
  C      -0.20008       -1.33806        0.03166
  C       1.11721       -0.91288        0.04042
  C       1.33665        0.46440        0.04266
  C       0.22207        1.35292        0.04623
  C      -1.09506        0.92741        0.03809
  F       6.20974       -2.68986        2.16123
  F       5.10837       -0.23451        2.28329
  F       5.01627       -3.01132       -2.38622
  F       3.91444       -0.55281       -2.27467
  F      -6.48834        2.51743        2.06863
  F      -5.33676        0.08877        2.16466
  F      -3.68589        0.70765       -2.21868
     102
8c
  H       4.07720        0.52386       -0.85053
  H       4.06794        0.52349        0.89274
  H       5.99423        2.13232        0.90596
  H       5.99690        2.14963       -0.83430
  H       6.44921       -0.32577       -0.86589
  H       6.44685       -0.34662        0.88501
  H       8.40494        1.21561        0.90737
  H       8.40375        1.24461       -0.84237
  H       8.82831       -1.22651       -0.88401
  H       8.83075       -1.25595        0.86593
  H      10.80417        0.29164        0.88923
  H      10.80099        0.32177       -0.86071
  H      11.20548       -2.15272       -0.90359
  H      11.20868       -2.18258        0.84624
  H      13.19301       -0.64668        0.86787
  H      13.19074       -0.62080       -0.88217
  H      13.58283       -3.09584       -0.91816
  H      13.58411       -3.12125        0.83094
  C       3.32754        2.31140        0.01570
  H      15.60580       -1.61541        0.85827
  H      15.60449       -1.58958       -0.90422
  H      15.92231       -3.09686       -0.04484
  H      -4.06631       -0.52335       -0.88547
  H      -4.07884       -0.52461        0.85779
  H      -5.99888       -2.15034        0.83674
  H      -5.99241       -2.13194       -0.90351
  H      -6.44408        0.34738       -0.88168
  H      -6.45181        0.32471        0.86917
  H      -8.40673       -1.24538        0.83774
  H      -8.40202       -1.21458       -0.91196
  H      -8.82703        1.25724       -0.86922
  H      -8.83165        1.22550        0.88067
  H     -10.80470       -0.32239        0.84715
  H     -10.80044       -0.28995       -0.90274
  H     -11.20421        2.18450       -0.85802
  H     -11.20934        2.15191        0.89174
  H     -13.19492        0.62038        0.85830
  H     -13.18863        0.64910       -0.89168
  H     -13.57922        3.12376       -0.85259
  H     -13.58683        3.09537        0.89644
  H     -15.60877        1.58955        0.86957
  H     -15.60101        1.61841       -0.89285
  H     -15.92185        3.09838        0.01116
  H      -2.35876        0.88335       -0.01130
  H       2.35868       -0.88371        0.02029
  H      -1.05321        3.30951       -0.01597
  H       0.32617       -5.58107        0.02853
  H      -0.72587       -7.79401        0.02601
  H      -3.19812       -8.00448        0.00655
  H      -4.61764       -5.97219       -0.00975
  H      -0.32630        5.58071       -0.01954
  H       0.72572        7.79366       -0.01803
  H       3.19797        8.00415       -0.00005
  H       4.61753        5.97189        0.01584
  H       1.05311       -3.30988        0.02488
  C       4.29505        1.15180        0.02251
  C       5.77580        1.51784        0.02919
  C       6.67766        0.28327        0.01729
  C       8.17046        0.61318        0.02241
  C       9.06698       -0.62505        0.00103
  C      10.56259       -0.30804        0.00409
  C      11.44935       -1.55344       -0.01861
  C      12.94692       -1.24692       -0.01593
  C      13.82815       -2.49646       -0.03487
  C      15.32335       -2.18409       -0.03129
  C      -4.29509       -1.15209       -0.01598
  C      -5.77585       -1.51804       -0.02588
  C      -6.67762       -0.28339       -0.01533
  C      -8.17045       -0.61310       -0.02561
  C      -9.06685        0.62525       -0.00611
  C     -10.56250        0.30852       -0.01580
  C     -11.44913        1.55406        0.00468
  C     -12.94672        1.24786       -0.00572
  C     -13.82779        2.49755        0.01090
  C     -15.32302        2.18551       -0.00088
  C      -1.35187        0.49105       -0.00471
  C      -0.25571        1.33726       -0.00329
  C       1.09626        0.88186        0.00612
  C       1.35179       -0.49140        0.01377
  C       0.25562       -1.33762        0.01228
  C      -1.09634       -0.88221        0.00276
  N      -0.23721        2.72533       -0.00908
  C      -1.92389       -2.06963        0.00197
  C      -1.05805       -3.16858        0.01115
  C      -1.54894       -4.49550        0.01119
  C      -0.75476       -5.66117        0.02024
  C      -1.34169       -6.90393        0.01873
  C      -2.74414       -7.02158        0.00764
  C      -3.53807       -5.89967       -0.00134
  C      -2.97006       -4.60712        0.00002
  C       1.92381        2.06929        0.00646
  C       1.05795        3.16823       -0.00254
  C       1.54883        4.49516       -0.00300
  N      -3.81218       -3.53030       -0.00926
  C       0.75463        5.66082       -0.01185
  C       1.34155        6.90359       -0.01092
  C       2.74401        7.02125       -0.00066
  C       3.53795        5.89935        0.00807
  C       2.96995        4.60680        0.00731
  N       3.81208        3.52998        0.01621
  N       0.23712       -2.72569        0.01810
  C      -3.32762       -2.31172       -0.00811
     42
8d
  C      -0.12124        1.43661       -0.00007
  H       2.98160       -3.02847       -0.00423
  H      -2.98161        3.02848        0.00440
  H      -2.57958       -2.34023        0.00094
  H       7.32111       -1.78678        0.00622
  H       8.61201        0.33053        0.00535
  H       7.42509        2.50902       -0.00105
  H       4.97644        2.58447       -0.00385
  H      -7.32113        1.78677       -0.00553
  H      -8.61200       -0.33055       -0.00483
  H      -7.42507       -2.50903        0.00099
  H      -4.97642       -2.58447        0.00340
  H       2.57960        2.34023       -0.00093
  H       0.20442       -2.51599       -0.00042
  H      -0.20442        2.51600        0.00014
  C       3.45620       -2.05068       -0.00267
  C      -3.45620        2.05068        0.00277
  N      -2.38373       -1.35586        0.00157
  N       4.76585       -2.03551       -0.00111
  C       5.40981       -0.82747        0.00032
  C       6.82195       -0.82686        0.00377
  C       7.52961        0.35043        0.00338
  C       6.85718        1.58758       -0.00007
  C       5.48418        1.62694       -0.00201
  N      -4.76586        2.03551        0.00143
  C       4.73351        0.43198       -0.00159
  C       3.32104        0.35634       -0.00204
  C       2.66895       -0.88125       -0.00186
  C      -5.40982        0.82747       -0.00008
  C      -6.82195        0.82686       -0.00332
  C      -7.52960       -0.35044       -0.00302
  C      -6.85717       -1.58759        0.00010
  C      -5.48417       -1.62694        0.00185
  C      -4.73351       -0.43197        0.00154
  C      -3.32104       -0.35633        0.00184
  C      -2.66895        0.88125        0.00169
  N       2.38373        1.35586       -0.00188
  C      -1.25029        0.61861        0.00088
  C      -1.10860       -0.80005        0.00081
  C       0.12124       -1.43661       -0.00019
  C       1.25029       -0.61861       -0.00108
  C       1.10860        0.80005       -0.00105
44
BBICZ-3
C        0.101064694      1.437092579      0.000187406
C       -1.121546127      0.786152223      0.000237211
C       -1.242470441     -0.635171674      0.000093037
C       -0.101066563     -1.437104879     -0.000145469
C        1.121547185     -0.786163958     -0.000219297
C        1.242470769      0.635163230     -0.000108103
N       -2.401755928      1.320864576      0.000636898
C        2.654956465      0.925562871     -0.000145568
C        3.329652403     -0.302083670     -0.000216202
C        4.744089295     -0.392856797     -0.000129261
C        5.462397281     -1.609265995      0.000026690
C        6.835982822     -1.617046652      0.000228940
C        7.550334046     -0.403939051      0.000234605
C        6.876608397      0.792971935      0.000027124
C        5.464200384      0.843194221     -0.000071456
C       -2.654959408     -0.925562678      0.000156573
C       -3.329651518      0.302085000      0.000288183
C       -4.744093707      0.392849143      0.000135240
C        4.760682433      2.082853507     -0.000149569
C       -5.462388889      1.609272237     -0.000007751
C       -6.835970060      1.617063492     -0.000273990
C       -7.550328013      0.403949130     -0.000324633
C       -6.876616854     -0.792962209     -0.000138031
C       -5.464202829     -0.843200061      0.000035426
C       -4.760688999     -2.082853482      0.000102601
N        2.401750300     -1.320867639     -0.000415875
C        3.393545104      2.128717210     -0.000126204
C       -3.393547843     -2.128714962      0.000119217
H        0.170229168      2.517804112      0.000393139
H       -0.170218226     -2.517816953     -0.000275310
H       -2.611817326      2.301520298     -0.000546647
H        4.927329663     -2.551577061      0.000060975
H        7.371500170     -2.557813794      0.000363148
H        8.632781661     -0.417397495      0.000341001
H        7.427266848      1.726269618     -0.000013387
H        5.336937089      2.999695139     -0.000183429
H       -4.927298277      2.551569604      0.000073708
H       -7.371503511      2.557820345     -0.000409111
H       -8.632775621      0.417438226     -0.000480883
H       -7.427274482     -1.726261065     -0.000095533
H       -5.336934759     -2.999700703      0.000109357
H        2.611866171     -2.301514800     -0.000199798
H        2.880044349      3.082247366     -0.000066807
H       -2.880055029     -3.082248698      0.000040869