14
2H2SO4
S      2.07221   -0.06259    0.12463
O      1.10102    0.17101    1.18703
O      3.36800   -0.61145    0.41046
O      2.23135    1.37568   -0.56977
O      1.41884   -0.93663   -1.00618
H      0.45735   -0.69823   -1.12090
H      3.00617    1.37604   -1.14981
S     -2.07221    0.06259   -0.12463
O     -1.10102   -0.17101   -1.18703
O     -3.36800    0.61145   -0.41046
O     -2.23135   -1.37568    0.56977
O     -1.41884    0.93663    1.00618
H     -0.45735    0.69823    1.12090
H     -3.00617   -1.37604    1.14981
21
3H2SO4
S      3.88342   -0.46683    0.12407
O      5.22294   -0.75531    0.55316
O      2.72863   -0.97945    0.85130
O      3.75759    1.09227   -0.03819
O      3.66383   -1.01056   -1.36825
H      4.48695   -0.92840   -1.87085
H      2.80954    1.35925   -0.17948
S      0.00000    0.93168    0.00000
O      1.19295    1.67726   -0.37127
O     -1.19295    1.67726    0.37127
O     -0.30522   -0.02200   -1.20607
O      0.30522   -0.02200    1.20607
H      1.20981   -0.43276    1.11118
H     -1.20981   -0.43276   -1.11118
S     -3.88342   -0.46683   -0.12407
O     -2.72863   -0.97945   -0.85130
O     -5.22294   -0.75531   -0.55316
O     -3.66384   -1.01056    1.36825
O     -3.75759    1.09227    0.03819
H     -2.80954    1.35925    0.17948
H     -4.48695   -0.92840    1.87085
30
C8H7N_2H2SO4
C      3.66847   -0.99207    0.44073
C      1.72941   -1.28140   -1.62861
C      2.33579   -1.30824    0.76323
C      4.01398   -0.82721   -0.88950
C      3.04972   -0.96039   -1.91543
C      1.39035   -1.47082   -0.28135
N      0.17694   -1.75077    0.29099
C      1.61241   -1.47159    1.99740
C      0.30701   -1.74077    1.64941
H     -0.71335   -1.78338   -0.20105
H     -0.55546   -1.92526    2.28228
H      2.01568   -1.44950    3.00530
H      4.41232   -0.86418    1.22755
H      5.03983   -0.57269   -1.15536
H      3.34977   -0.81094   -2.95306
H      0.98243   -1.37719   -2.41610
S      0.66899    2.06690    0.13168
O     -0.31072    1.18587   -0.51013
O      0.43495    3.47453    0.24936
O      0.95328    1.52994    1.59405
O      2.04399    1.86143   -0.62951
H      1.06452    0.55159    1.64090
H      2.11490    0.96428   -1.01680
S     -3.32991   -0.44980   -0.32298
O     -4.75738   -0.54874   -0.46669
O     -2.42641   -1.40758   -0.93190
O     -2.94545   -0.50762    1.24793
H     -3.61549   -0.03316    1.75937
O     -2.92510    1.01857   -0.71636
H     -1.93921    1.14603   -0.65839
23
C8H7N_H2SO4
C      2.00757   -0.69954   -1.39132
C      1.60338   -0.81917    1.42573
C      1.65475    0.46184   -0.68108
C      2.15393   -1.88939   -0.69899
C      1.94710   -1.95005    0.69694
C      1.47587    0.38579    0.72195
N      1.12305    1.63731    1.16360
C      1.35298    1.81811   -1.06229
C      1.02875    2.48640    0.09320
H      0.76664    1.83815    2.08489
H      0.73751    3.52310    0.23400
H      1.41306    2.25113   -2.05627
H      2.14718   -0.66486   -2.47205
H      2.41551   -2.80036   -1.23707
H      2.05640   -2.90462    1.21256
H      1.43258   -0.86875    2.50101
S     -2.08582   -0.18721    0.02944
O     -1.64489    0.45613    1.25408
O     -3.45801   -0.52176   -0.22112
O     -1.61251    0.69719   -1.21507
O     -1.24655   -1.53701   -0.15823
H     -0.73535    1.09949   -1.05152
H     -0.37189   -1.45948    0.26611
16
C8H7N
C      0.42146   -1.68042    0.00000
C      1.37019    1.00103    0.00000
C     -0.49504   -0.61406    0.00000
C      1.77821   -1.40152    0.00000
C      2.24791   -0.07150    0.00000
C      0.00000    0.71368    0.00000
N     -1.08765    1.55605    0.00000
C     -1.93058   -0.52372    0.00000
C     -2.24326    0.80747    0.00000
H     -1.04757    2.56178    0.00000
H     -3.21500    1.29335    0.00000
H     -2.64008   -1.34571    0.00000
H      0.06686   -2.71234    0.00000
H      2.49859   -2.22052    0.00000
H      3.32267    0.11613    0.00000
H      1.73478    2.02935    0.00000
33
C9H9N_2H2SO4
C      3.64191   -0.69980   -0.16819
C      1.63147   -0.46720   -2.17489
C      2.34560   -1.18866    0.07094
C      3.91840   -0.10684   -1.38869
C      2.91727    0.01778   -2.37911
C      1.36324   -1.08767   -0.94634
N      0.19790   -1.61031   -0.45463
C      1.70253   -1.77220    1.22336
C      0.39858   -2.00333    0.84293
H     -0.71606   -1.54926   -0.89627
H     -0.41861   -2.42927    1.41780
C      2.34997   -2.09718    2.53273
H      4.41152   -0.77197    0.60111
H      4.91455    0.28789   -1.58780
H      3.16009    0.50288   -3.32503
H      0.85799   -0.36439   -2.93546
S      0.38684    2.06582    0.55236
O     -0.54818    1.41372   -0.36966
O      0.08772    3.34110    1.13096
O      0.68628    1.08155    1.75651
O      1.77341    2.18572   -0.20552
H      0.83747    0.14733    1.47721
H      1.88722    1.47337   -0.86841
S     -3.42436   -0.47902   -0.36512
O     -4.85073   -0.66235   -0.38537
O     -2.54647   -1.17151   -1.28853
O     -2.85287   -0.89327    1.09168
H     -3.48274   -0.61820    1.77231
O     -3.15519    1.07061   -0.40309
H     -2.17765    1.26235   -0.39747
H      2.83268   -1.21190    2.97181
H      1.61562   -2.47452    3.25483
H      3.12753   -2.86487    2.40955
26
C9H9N_H2SO4
C      1.17189   -0.62993    1.54723
C      2.16486   -1.48725   -0.98194
C      1.35657    0.30067    0.50904
C      1.48175   -1.96199    1.31188
C      1.97674   -2.38367    0.05674
C      1.85128   -0.14396   -0.73968
N      1.90284    0.94772   -1.57046
C      1.09215    1.71568    0.39272
C      1.44156    2.05495   -0.89203
H      2.16386    0.93110   -2.54290
H      1.40278    3.02625   -1.37776
C      0.57303    2.60858    1.47502
H      0.77084   -0.31137    2.50922
H      1.34018   -2.69759    2.10385
H      2.20265   -3.43884   -0.09886
H      2.53055   -1.81942   -1.95382
H     -0.38089    2.22913    1.86670
H      1.28127    2.65860    2.31460
H      0.41320    3.62874    1.10529
S     -2.21196   -0.20774   -0.11281
O     -3.51486   -0.46890   -0.65400
O     -1.99853    0.29841    1.23075
O     -1.48785    0.78149   -1.14192
H     -0.70574    1.19153   -0.71738
O     -1.37666   -1.56179   -0.28125
H     -0.58296   -1.54054    0.28686
35
C9H9NO2_2H2SO4_1
C      2.79429   -0.77651    0.78899
C      1.84814   -2.45042   -1.21616
C      1.48629   -1.25980    0.86525
C      3.60557   -1.11343   -0.28570
C      3.13741   -1.95224   -1.29635
C      0.99708   -2.12696   -0.14570
C     -0.38673   -2.64236   -0.13574
N      0.65893   -0.89913    1.93883
O     -1.10495   -2.52155    0.86227
C     -0.94751   -3.30978   -1.35968
H     -0.81386   -2.67660   -2.24553
H     -0.43127   -4.26379   -1.53889
H     -2.01198   -3.50392   -1.20362
H      1.48968   -3.10840   -2.00548
H      4.61934   -0.71502   -0.33114
H      3.77533   -2.21443   -2.13938
H      3.17274   -0.12900    1.57518
H     -0.15022   -1.50272    2.06441
C      0.63912    0.27476    2.60358
O      1.36617    1.23832    2.40831
H     -0.13676    0.30145    3.38821
S     -2.76419    0.28217   -0.04518
O     -3.89432    1.01473   -0.53872
O     -1.88403    0.90391    0.95872
O     -1.83020   -0.20980   -1.22956
H     -0.94882    0.27172   -1.20208
O     -3.30356   -1.09145    0.50704
H     -2.55906   -1.71620    0.70970
S      0.80937    2.36416   -0.78883
O      1.08888    3.24203   -1.88657
O      0.48333    0.94901   -1.05048
O     -0.37595    2.96383    0.07142
H     -0.92667    2.24554    0.47741
O      2.04124    2.41016    0.18277
H      1.85135    1.91103    1.03089
35
C9H9NO2_2H2SO4_2
C      1.25222    0.02121    1.10129
C      3.85826    0.98609    1.17507
C      2.23020   -0.56911    0.30191
C      1.57523    1.10492    1.91031
C      2.87689    1.59691    1.94466
C      3.56808   -0.10937    0.34977
C      4.66133   -0.77995   -0.41704
N      1.91060   -1.65962   -0.53910
O      4.48567   -1.86070   -0.96079
C      6.01162   -0.11599   -0.50355
H      5.92110    0.91644   -0.86785
H      6.48438   -0.07991    0.48842
H      6.64419   -0.69822   -1.17902
H      4.87710    1.36617    1.22475
H      0.79422    1.56665    2.51346
H      3.12822    2.45027    2.57354
H      0.23697   -0.36789    1.09670
H      2.72411   -2.22662   -0.79676
C      0.75589   -1.90240   -1.15512
O     -0.24521   -1.17519   -1.14124
H      0.75014   -2.84960   -1.71939
S     -1.60482    2.12812   -0.75452
O     -1.55201    3.53622   -1.01179
O     -2.67915    1.29923   -1.31685
O     -1.59847    1.91350    0.81406
H     -1.87380    0.98079    1.03392
O     -0.23048    1.50822   -1.23225
H     -0.24756    0.51776   -1.18082
S     -3.27815   -1.38431    0.59421
O     -4.03603   -2.31524    1.37580
O     -2.18748   -0.61555    1.22442
O     -4.28697   -0.37028   -0.06259
H     -3.78617    0.32262   -0.57222
O     -2.65157   -2.14896   -0.63988
H     -1.78426   -1.74596   -0.91107
28
C9H9NO2_H2SO4_1
C      1.31778   -1.85091    0.91577
C      1.86267    0.82386    1.43221
C      1.36026   -0.93822   -0.13661
C      1.54681   -1.42525    2.21947
C      1.82114   -0.08572    2.48205
C      1.65010    0.41810    0.11042
C      1.70476    1.40756   -1.01192
N      1.08156   -1.37520   -1.45290
O      1.98616    1.05014   -2.14213
C      1.40626    2.85092   -0.70744
H      1.29746    3.39540   -1.64964
H      0.49049    2.93340   -0.10718
H      2.23168    3.29558   -0.13202
H      2.06448    1.87257    1.64585
H      1.50589   -2.14740    3.03534
H      1.99255    0.25260    3.50354
H      1.09019   -2.89468    0.70658
H      1.57362   -0.86552   -2.18386
C     -0.01198   -2.07090   -1.80853
H     -0.05978   -2.27701   -2.89252
H     -4.07247    0.69067    0.65342
O     -0.89550   -2.46664   -1.05420
S     -1.98283    0.55024    0.24977
O     -1.76671   -0.89880    0.81684
O     -3.54649    0.54459   -0.14433
O     -1.80214    1.47663    1.34567
O     -1.28405    0.71043   -1.00746
H     -1.43680   -1.54053    0.10675
28
C9H9NO2_H2SO4_2
C     -0.52846    0.79034   -0.21681
C     -3.13458    1.73503    0.00663
C     -1.58179   -0.12447   -0.10668
C     -0.78635    2.15580   -0.21339
C     -2.08826    2.63877   -0.10042
C     -2.91901    0.34741    0.00587
C     -4.08518   -0.57361    0.11782
N     -1.36200   -1.51018   -0.10792
O     -3.95544   -1.79126    0.10557
C     -5.47385    0.00578    0.24896
H     -5.55076    0.64247    1.14124
H     -5.72396    0.62329   -0.62497
H     -6.18566   -0.82039    0.32674
H     -4.14974    2.11803    0.09221
H      0.05596    2.84226   -0.30259
H     -2.28675    3.71022   -0.09777
H      0.49433    0.44289   -0.31038
H     -2.22898   -2.05269   -0.04729
C     -0.20142   -2.18943   -0.15840
O      0.91896   -1.70958   -0.21093
H     -0.35971   -3.28464   -0.14523
S      3.73668    0.21238   -0.03011
O      2.73242    1.01328   -0.69050
O      5.15103    0.44164   -0.19845
O      3.49364   -1.32275   -0.30782
H      2.52244   -1.53742   -0.29506
O      3.38537    0.33690    1.54487
H      4.14548    0.02956    2.05676
28
C9H9NO2_H2SO4_3
C      3.23631    1.27261    0.03834
C      3.32751   -1.50499    0.05039
C      2.02462    0.55924   -0.02706
C      4.44825    0.60490    0.10680
C      4.50816   -0.79108    0.11372
C      2.07092   -0.86952   -0.02116
C      0.86275   -1.70677   -0.08611
N      0.80869    1.22273   -0.09272
O     -0.25819   -1.20155   -0.16008
C      0.97219   -3.21056   -0.06338
H      1.56733   -3.57170   -0.91322
H      1.46348   -3.55128    0.85820
H     -0.03295   -3.63782   -0.11692
H      3.37529   -2.59210    0.05618
H      5.36749    1.18997    0.15617
H      5.46462   -1.30979    0.16822
H      3.19972    2.35751    0.03457
H     -0.01933    0.63385   -0.14225
C      0.56391    2.57550   -0.09378
O      1.38638    3.46131   -0.05045
H     -0.52465    2.76932   -0.14005
S     -3.28642    0.07493    0.15587
O     -3.70011    0.13450    1.53072
O     -2.31116    1.01519   -0.37848
O     -4.63028    0.17517   -0.71115
H     -4.40383    0.29856   -1.64313
O     -2.83480   -1.39362   -0.23679
H     -1.83784   -1.44842   -0.21917
21
C9H9NO2
C     -1.04197    1.50700    0.00000
C     -1.66739   -1.20197    0.00000
C      0.00000    0.56557    0.00000
C     -2.36515    1.08820    0.00000
C     -2.69066   -0.26817    0.00000
C     -0.31393   -0.82359    0.00000
C      0.73773   -1.87776    0.00000
N      1.33666    0.95622    0.00000
O      1.93151   -1.60749    0.00000
C      0.32489   -3.33229    0.00000
H     -0.27815   -3.56946    0.88755
H     -0.27815   -3.56946   -0.88755
H      1.22998   -3.94568    0.00000
H     -1.92552   -2.25938    0.00000
H     -3.15578    1.83971    0.00000
H     -3.73105   -0.59230    0.00000
H     -0.79180    2.56364    0.00000
H      1.98990    0.17089    0.00000
C      1.86413    2.21589    0.00000
O      1.25900    3.26396    0.00000
H      2.97405    2.17944    0.00000
36
C9H9NO3_2H2SO4_1
C     -2.61403    1.10280    0.75375
C     -1.55934    2.63796   -1.30551
C     -1.26128    1.45056    0.78922
C     -3.41399    1.49618   -0.30894
C     -2.89196    2.26811   -1.34698
C     -0.71578    2.24786   -0.25035
C      0.71245    2.61707   -0.28674
N     -0.44919    1.03642    1.84901
O      1.44935    2.41558    0.68440
C      1.29779    3.23271   -1.52683
H      1.07753    2.61960   -2.40944
H      0.87153    4.23304   -1.68907
H      2.38020    3.32129   -1.40159
H     -1.15763    3.24499   -2.11455
H     -4.46288    1.19922   -0.32198
H     -3.52253    2.57810   -2.17917
H     -3.03746    0.51552    1.56440
H      0.42615    1.54520    1.94832
C     -0.53234   -0.13764    2.51615
O     -1.32330   -1.04760    2.31042
O      0.38220   -0.20463    3.47765
S      2.64093   -0.61441   -0.30256
O      3.64239   -1.47893   -0.85775
O      1.71822   -1.14716    0.71446
O      1.74101    0.03650   -1.43586
H      0.81198   -0.34305   -1.40059
O      3.38078    0.65386    0.26368
H      2.74228    1.37737    0.49795
S     -1.17666   -2.22976   -0.93554
O     -1.67195   -3.05773   -1.99517
O     -0.68339   -0.87360   -1.23773
O     -0.01654   -2.99475   -0.17834
H      0.62890   -2.35640    0.22450
O     -2.31174   -2.10785    0.14375
H     -1.97711   -1.63981    0.96278
H      0.34975   -1.08652    3.86610
36
C9H9NO3_2H2SO4_2
C     -4.11461   -1.75414    0.03615
C     -6.60222   -0.52307    0.14867
C     -4.18641   -0.35695    0.00611
C     -5.27501   -2.51418    0.12142
C     -6.52656   -1.90713    0.17822
C     -5.45573    0.28147    0.06322
C     -5.60889    1.76760    0.03562
N     -3.05233    0.46558   -0.07910
O     -4.64276    2.51352   -0.03961
C     -6.99105    2.36922    0.10207
H     -7.60603    2.03255   -0.74419
H     -7.50352    2.07298    1.02795
H     -6.89364    3.45761    0.07147
H     -7.58197   -0.05165    0.19336
H     -5.19129   -3.60114    0.14341
H     -7.43418   -2.50605    0.24490
H     -3.14999   -2.24627   -0.00698
H     -3.28023    1.46967   -0.09116
C     -1.75350    0.16116   -0.14232
O     -0.96561    1.16987   -0.20787
H      0.04648    0.97069   -0.27214
O     -1.36861   -1.05208   -0.13536
S      2.07089   -0.59784   -0.20431
O      2.63444   -0.68301    1.27591
O      1.00783   -1.63961   -0.22706
O      1.48998    0.75800   -0.39209
O      3.17958   -0.87454   -1.12953
H      3.51039   -0.22748    1.33846
H     -0.32822   -1.25313   -0.17504
S      6.08760    0.35966    0.24582
O      5.06046    0.46493    1.27320
O      7.47837    0.22575    0.59108
O      5.88905    1.69390   -0.62959
H      6.66261    1.82243   -1.19574
O      5.72867   -0.78828   -0.75729
H      4.73270   -0.83966   -0.91419
36
C9H9NO3_2H2SO4_3
C     -2.51222   -2.07587    0.63435
C     -4.94015   -0.72099    0.65821
C     -2.62596   -0.86103   -0.05098
C     -3.60395   -2.59587    1.31830
C     -4.82495   -1.92505    1.33559
C     -3.86274   -0.16070   -0.04578
C     -4.04537    1.13954   -0.75500
N     -1.55767   -0.28956   -0.75129
O     -3.14202    1.65500   -1.40063
C     -5.37748    1.84316   -0.67693
H     -5.31023    2.77275   -1.24823
H     -6.17737    1.21471   -1.09279
H     -5.63815    2.07105    0.36597
H     -5.89537   -0.19981    0.67579
H     -3.49273   -3.54352    1.84627
H     -5.67841   -2.33627    1.87360
H     -1.56478   -2.60425    0.62894
H     -1.80868    0.59417   -1.21277
C     -0.29363   -0.72647   -0.86888
O      0.45004    0.13409   -1.57952
H      1.39511   -0.14636   -1.55769
O      0.16466   -1.76574   -0.41055
S      3.53229   -1.42507   -0.22946
O      2.57953   -2.63435   -0.49246
O      3.26212   -1.00836    1.26474
O      4.88728   -1.86303   -0.35968
O      3.05580   -0.29440   -1.07892
H      1.61322   -2.33647   -0.47509
H      2.54832   -0.31447    1.33017
S      1.72927    2.26989    0.76226
O      1.44475    0.91325    1.25737
O      1.80468    3.38259    1.65724
O      0.62354    2.61233   -0.32437
H      0.45268    1.82312   -0.88248
O      3.07095    2.20619   -0.07321
H      3.18325    1.31409   -0.49083
36
C9H9NO3_2H2SO4_4
C     -2.13930   -1.64708   -1.72236
C     -3.83729    0.15755   -0.46632
C     -2.02107   -1.42199   -0.35346
C     -3.09960   -0.96420   -2.46182
C     -3.95130   -0.05924   -1.83446
C     -2.88694   -0.52421    0.30136
C     -2.78405   -0.29080    1.77837
N     -0.98657   -2.06632    0.36930
O     -2.29569   -1.13642    2.50614
C     -3.29430    1.01097    2.33491
H     -2.98583    1.09229    3.38093
H     -2.90832    1.85794    1.75138
H     -4.39274    1.03955    2.28552
H     -4.50235    0.87319    0.01456
H     -3.18062   -1.14224   -3.53437
H     -4.70073    0.48231   -2.41075
H     -1.46367   -2.35170   -2.20531
H     -1.21241   -2.32709    1.32708
C      0.31429   -1.88642    0.09608
O      1.11260   -2.46059    0.95688
H      2.05159   -2.17721    0.83939
O      0.72701   -1.21904   -0.87679
S     -0.12509    2.07217   -0.21334
O     -0.47613    1.09056   -1.39214
O     -0.05790    1.07623    1.05131
O      1.21515    2.62037   -0.40498
O     -1.25005    2.94340   -0.02507
H     -0.03113    0.20294   -1.28841
H      0.87086    0.83700    1.23271
S      3.77566   -0.19612    0.01600
O      3.58162   -1.43280    0.76590
O      5.08060    0.37196   -0.14785
O      2.79323    0.84732    0.75305
H      2.58696    1.63552    0.19543
O      3.11231   -0.33178   -1.40554
H      2.22043   -0.77617   -1.29700
36
C9H9NO3_2H2SO4_5
C      2.50443   -2.50301    0.22506
C      4.62160   -0.88199   -0.55606
C      2.37842   -1.11366    0.34861
C      3.66650   -3.06033   -0.28858
C      4.73663   -2.25509   -0.67980
C      3.45450   -0.27431   -0.05531
C      3.38164    1.20489   -0.00823
N      1.23328   -0.54113    0.90578
O      2.36268    1.79707    0.34952
C      4.57561    2.02713   -0.41889
H      5.45906    1.76526    0.17863
H      4.82120    1.84902   -1.47514
H      4.33501    3.08379   -0.27622
H      5.45767   -0.25828   -0.86549
H      3.73824   -4.14505   -0.37494
H      5.64975   -2.69675   -1.07694
H      1.68203   -3.14017    0.53478
H      1.31311    0.44939    1.11654
C     -0.01801   -1.06863    0.95288
O     -0.87275   -0.23277    1.53973
H     -1.82044   -0.56144    1.44774
O     -0.34506   -2.16041    0.51938
S     -3.54242   -1.41953   -0.29025
O     -2.74294   -0.48915   -1.29516
O     -2.74115   -2.75999   -0.46508
O     -3.30819   -0.89415    1.06877
O     -4.89206   -1.63968   -0.71968
H     -2.70128    0.45469   -0.99096
H     -1.82372   -2.63945   -0.09560
S     -1.17759    2.71639   -0.16123
O     -1.00892    4.12204   -0.39373
O     -2.41882    2.04701   -0.52772
O     -0.85974    2.46390    1.37443
H     -0.91652    1.49790    1.56366
O     -0.04302    1.85552   -0.87758
H      0.84505    2.05402   -0.50396
29
C9H9NO3_H2SO4_1
C      1.73021    1.77499   -0.05385
C      4.39370    0.99764    0.06659
C      2.03987    0.40706   -0.03673
C      2.74084    2.72550   -0.01150
C      4.08099    2.34718    0.04910
C      3.40315    0.00237    0.02517
C      3.81071   -1.43220    0.04696
N      1.05786   -0.58211   -0.07871
O      2.99169   -2.33963    0.01362
C      5.27941   -1.78208    0.11220
H      5.81930   -1.37370   -0.75347
H      5.74141   -1.36996    1.02015
H      5.37186   -2.87142    0.11858
H      5.44108    0.70614    0.11391
H      2.47081    3.78214   -0.02654
H      4.87178    3.09600    0.08213
H      0.69049    2.08002   -0.10056
H      1.42736   -1.53725   -0.06041
C     -0.28789   -0.45202   -0.13972
O     -0.88151   -1.62548   -0.16924
H     -1.86033   -1.52726   -0.19930
O     -0.89055    0.62297   -0.16364
S     -4.26488   -0.03631   -0.04860
O     -4.35425    0.11428    1.55373
O     -3.34634    1.15328   -0.47031
O     -3.55520   -1.29480   -0.24154
O     -5.57599    0.17558   -0.60423
H     -5.03228    0.76790    1.77315
H     -2.35724    0.92298   -0.33559
29
C9H9NO3_H2SO4_3
C      1.39504    0.80688   -1.85819
C      2.05497   -1.56034   -0.56522
C      1.34182    0.74346   -0.46623
C      1.77019   -0.30942   -2.59668
C      2.10416   -1.49782   -1.95214
C      1.69039   -0.44782    0.20152
C      1.64877   -0.53173    1.69562
N      0.91292    1.86774    0.27043
O      1.78990    0.46644    2.37914
C      1.43005   -1.87948    2.33020
H      1.22907   -1.73804    3.39588
H      0.59320   -2.40030    1.84607
H      2.32962   -2.50246    2.21697
H      2.30511   -2.49588   -0.06697
H      1.80143   -0.24748   -3.68487
H      2.39404   -2.37612   -2.52819
H      1.12756    1.73570   -2.35896
H      1.29438    1.94322    1.21180
C     -0.24469    2.51187    0.02420
O     -0.45577    3.50400    0.88665
H     -1.32398    3.87836    0.69927
O     -1.04116    2.26190   -0.87666
S     -1.88476   -0.97144    0.02501
O     -1.65735   -0.22057   -1.33687
O     -3.48633   -0.89862    0.20150
O     -1.52308   -2.35751   -0.17428
O     -1.35203   -0.19182    1.12153
H     -1.43048    0.75288   -1.19209
H     -3.89189   -1.60531   -0.31862
22
C9H9NO3
C      0.36145    1.82658   -0.00001
C     -2.23725    0.84283    0.00001
C      0.15937    0.43673   -0.00000
C     -0.72122    2.69374   -0.00001
C     -2.03063    2.21193    0.00000
C     -1.17049   -0.07283    0.00000
C     -1.46357   -1.53248    0.00001
N      1.21925   -0.46227   -0.00000
O     -0.57649   -2.37508    0.00002
C     -2.90295   -1.99646    0.00001
H     -2.91024   -3.08979    0.00002
H     -3.43508   -1.62671    0.88760
H     -3.43508   -1.62672   -0.88758
H     -3.25965    0.46956    0.00001
H     -0.53467    3.76852   -0.00001
H     -2.87798    2.89703    0.00000
H      1.37804    2.20809   -0.00001
H      0.93840   -1.44524   -0.00000
C      2.55484   -0.18701   -0.00001
O      3.25058   -1.34069   -0.00001
H      4.18455   -1.10565   -0.00001
O      3.09087    0.89685   -0.00001
19
C9H9N
C      0.67127   -1.50954    0.00002
C      1.78549    1.10691   -0.00000
C     -0.17376   -0.38715    0.00000
C      2.04381   -1.31735    0.00003
C      2.59457   -0.01933    0.00002
C      0.40019    0.90718   -0.00001
N     -0.63412    1.81147   -0.00002
C     -1.60681   -0.22321   -0.00001
C     -1.83255    1.12646   -0.00002
H     -0.53658    2.81285   -0.00003
H     -2.77720    1.66421   -0.00003
C     -2.62180   -1.32107   -0.00000
H      0.25195   -2.51713    0.00003
H      2.71169   -2.17967    0.00004
H      3.67895    0.10083    0.00002
H      2.21494    2.10990   -0.00001
H     -2.51230   -1.96496   -0.88569
H     -2.51231   -1.96494    0.88570
H     -3.64280   -0.91881   -0.00001
7
H2SO4
S     -0.00000    0.00000   -0.16227
O      0.66900    1.08464   -0.83148
O     -0.66900   -1.08464   -0.83148
O     -1.03829    0.69035    0.85433
H     -1.70689    0.04140    1.11543
O      1.03829   -0.69035    0.85432
H      1.70689   -0.04141    1.11542
