20

H       -2.365690      0.263984     -1.116441
O       -0.359204     -0.076469     -1.398514
C        0.776032      0.338715     -0.637983
C        0.335853      0.580865      0.829221
C       -1.211188      0.384983      0.833000
C       -1.520273     -0.208897     -0.574326
O       -1.812776     -1.563771     -0.597554
H        1.112511      1.281834     -1.129462
C        1.906292     -0.705570     -0.761582
H        0.818495     -0.153577      1.517163
O        0.745665      1.879665      1.186840
O       -1.940688      1.549036      1.097785
H       -1.546620     -0.285358      1.655383
H       -1.161658     -2.037162     -0.091252
H        2.724177     -0.471266     -0.057658
H        2.323500     -0.696656     -1.786878
O        1.523111     -2.003459     -0.400314
H        0.937552     -2.320499     -1.078175
H       -1.692778      2.201449      0.452537
H        0.407686      2.042152      2.058211
20

H       -2.525251      0.082721     -1.029209
O       -0.276238      0.016093     -1.500292
C        0.781968      0.362876     -0.664619
C        0.298813      0.539424      0.806097
C       -1.255589      0.433677      0.826323
C       -1.661748     -0.299528     -0.456206
O       -1.760344     -1.652521     -0.422437
H        1.165661      1.327791     -1.074768
C        1.918233     -0.687881     -0.760607
H        0.725835     -0.263387      1.455650
O        0.776362      1.785721      1.255010
O       -1.909986      1.668993      0.942276
H       -1.615746     -0.100177      1.735646
H       -1.024745     -2.007799      0.067431
H        2.666234     -0.536861      0.036953
H        2.437280     -0.600219     -1.733927
O        1.484099     -2.005300     -0.559613
H        0.937931     -2.232271     -1.303669
H       -1.571659      2.240479      0.262028
H        0.408888      1.928170      2.117932
20

H       -2.645220     -0.108845     -0.938286
O       -0.209198      0.134837     -1.568507
C        0.797654      0.404593     -0.688666
C        0.265553      0.502903      0.789506
C       -1.294763      0.479523      0.816883
C       -1.795250     -0.403125     -0.307140
O       -1.679970     -1.720783     -0.269984
H        1.230903      1.387140     -0.997407
C        1.920738     -0.668458     -0.768551
H        0.634763     -0.362971      1.393355
O        0.788426      1.689456      1.334289
O       -1.879640      1.752595      0.735433
H       -1.668930      0.110163      1.801043
H       -0.903917     -1.974181      0.226514
H        2.610556     -0.606959      0.090946
H        2.517352     -0.527576     -1.689772
O        1.434802     -1.984139     -0.709175
H        0.898380     -2.108209     -1.484376
H       -1.445205      2.219353      0.029714
H        0.422969      1.784683      2.204182
20

H       -2.798554     -0.307369     -0.740567
O       -0.144016      0.277505     -1.608971
C        0.823544      0.455390     -0.697672
C        0.240225      0.486431      0.789750
C       -1.321361      0.527446      0.799105
C       -1.906858     -0.502352     -0.129407
O       -1.585357     -1.758371     -0.141230
H        1.321907      1.436963     -0.894702
C        1.906198     -0.665582     -0.766716
H        0.557703     -0.421491      1.360928
O        0.783308      1.622363      1.409258
O       -1.852147      1.786972      0.486806
H       -1.713336      0.339577      1.828906
H       -0.731910     -1.919253      0.268735
H        2.526507     -0.715801      0.144501
H        2.584402     -0.488346     -1.622286
O        1.351274     -1.954468     -0.862347
H        0.849903     -1.962367     -1.671386
H       -1.352983      2.119361     -0.253864
H        0.461552      1.643393      2.301158
20

H       -3.324041     -0.092767      0.056265
O       -0.222462     -0.201498     -1.596768
C        0.711302      0.246080     -0.645209
C        0.156483      0.187048      0.812084
C       -1.350159      0.545779      0.925270
C       -2.288889     -0.441108      0.222280
O       -1.952805     -1.549787     -0.126367
H        0.882788      1.301327     -0.960192
C        2.054257     -0.519691     -0.756122
H        0.305293     -0.841905      1.222835
O        0.983102      1.027415      1.593948
O       -1.647158      1.860784      0.522883
H       -1.655915      0.567405      2.001457
H       -0.554485     -1.053436     -1.306357
H        2.725774     -0.250584      0.075679
H        2.561778     -0.259953     -1.704792
O        1.924168     -1.908233     -0.638532
H        1.539201     -2.222824     -1.446204
H       -1.276632      1.987850     -0.345273
H        0.428395      1.618099      2.093113
20

H       -3.311035      0.028700     -0.108204
O       -0.137347     -0.141043     -1.654018
C        0.713807      0.256975     -0.606231
C        0.077367      0.060063      0.805302
C       -1.390725      0.565927      0.934504
C       -2.438045     -0.414493      0.400577
O       -2.352307     -1.611920      0.535036
H        0.855868      1.341968     -0.824539
C        2.093064     -0.446056     -0.696568
H        0.122205     -1.016114      1.097572
O        0.881954      0.665389      1.788314
O       -1.582351      1.853107      0.402905
H       -1.624068      0.735924      2.014934
H       -0.387044     -1.043836     -1.491239
H        2.686965     -0.259023      0.215601
H        2.661628     -0.056718     -1.562681
O        2.007015     -1.842187     -0.745441
H        1.733273     -2.082071     -1.622071
H       -1.450062      1.800562     -0.536705
H        0.839833      1.604846      1.652954
20

H       -3.475382      0.065984      0.193552
O       -0.030682     -0.096576     -1.736464
C        0.742990      0.272145     -0.619207
C        0.032353      0.007633      0.746607
C       -1.405773      0.601186      0.888122
C       -2.543332     -0.379578      0.581163
O       -2.465743     -1.570411      0.764449
H        0.878000      1.367378     -0.782895
C        2.137584     -0.407479     -0.665618
H        0.004796     -1.088926      0.952992
O        0.833717      0.477234      1.805093
O       -1.591556      1.814074      0.204242
H       -1.564723      0.924041      1.948266
H       -0.289184     -1.003138     -1.616245
H        2.687711     -0.248917      0.278650
H        2.739281      0.022069     -1.489505
O        2.075859     -1.801896     -0.770848
H        1.843642     -2.012215     -1.667024
H       -1.518312      1.637862     -0.726370
H        0.908752      1.419530      1.711041
20

H       -3.600169      0.174517      0.564785
O        0.074395     -0.062220     -1.809467
C        0.764424      0.283420     -0.630010
C       -0.027591     -0.059170      0.673306
C       -1.419666      0.642877      0.827930
C       -2.631400     -0.300635      0.795242
O       -2.570931     -1.484507      1.022162
H        0.873726      1.388031     -0.739079
C        2.180210     -0.354388     -0.627644
H       -0.145794     -1.165728      0.759346
O        0.749777      0.227215      1.812170
O       -1.629138      1.734580     -0.029743
H       -1.472898      1.145836      1.827158
H       -0.163363     -0.979684     -1.741393
H        2.679575     -0.223934      0.348482
H        2.809550      0.129421     -1.399296
O        2.165159     -1.743664     -0.798475
H        2.008546     -1.917281     -1.718345
H       -1.611417      1.413410     -0.923455
H        0.967003      1.151904      1.786324
20

H       -3.625487      0.399391      1.052704
O        0.184447     -0.028223     -1.878255
C        0.779628      0.291851     -0.639625
C       -0.107800     -0.149361      0.568984
C       -1.421855      0.687495      0.743385
C       -2.671075     -0.154101      1.056508
O       -2.652952     -1.335448      1.299845
H        0.840008      1.404054     -0.688644
C        2.222169     -0.277308     -0.575783
H       -0.344132     -1.236757      0.480733
O        0.605827     -0.120634      1.780396
O       -1.715132      1.578656     -0.301230
H       -1.309203      1.397261      1.600247
H        0.004819     -0.961819     -1.876283
H        2.659926     -0.171423      0.432172
H        2.869991      0.275558     -1.283403
O        2.291166     -1.654976     -0.813109
H        2.204424     -1.788607     -1.748969
H       -1.750135      1.081623     -1.109759
H        0.935361      0.762766      1.900087
20

H        2.194449     -0.892456      2.307401
O       -0.671845     -0.886948     -1.684402
C       -1.014948     -0.486338     -0.381376
C        0.137223      0.201011      0.420481
C        1.522193     -0.486749      0.197279
C        2.439525     -0.298106      1.413588
O        3.388566      0.447369      1.409356
H       -1.282823     -1.461300      0.090737
C       -2.272063      0.422406     -0.406164
H        0.200188      1.281181      0.145471
O       -0.193284      0.271492      1.785865
O        2.103149     -0.051173     -1.005667
H        1.393074     -1.578387      0.010387
H       -0.149664     -0.195716     -2.074326
H       -2.471470      0.845948      0.593811
H       -3.159284     -0.163175     -0.714388
O       -2.122479      1.556051     -1.214074
H       -2.125923      1.264201     -2.117753
H        2.447105      0.823544     -0.865378
H       -0.361685     -0.612854      2.089153
