Coordinates from ORCA-job PNASCblue
  C   3.25538430001596      1.27319779871959      4.67282982289938
  C   3.79339097118361      1.97196745777678      3.42837956936677
  N   2.86023394217231      2.68884539198640      2.73308894269612
  N   3.16083267428927      3.25926784752890      1.49491533443683
  C   3.35665199898021      2.40140425979968      0.41556560087705
  O   2.93596205831254      1.21938051250146      0.43935966623172
  N   3.99087875166681      2.93892042993455     -0.65277361442820
  H   2.18187494234452      1.48592473553327      4.75097842292647
  H   1.86157849114570      2.62114976740557      2.96406615271084
  H   3.74832532995941      4.09192922450620      1.54364159482885
  H   3.95844025752211      2.42623298520266     -1.52786633694147
  H   4.22245707979351      3.92765361096209     -0.68302700511442
  O   4.98361369218482      1.90835361360308      3.07000671849671
  C   0.15934891399152     -1.20281309151084      1.34889202592574
  C   -0.64808554582397      0.09059305161096      1.38246346784228
  N   0.02941703169013      1.19242431748191      0.94090586921062
  N   -0.52864745994914      2.46881466376854      1.03028661216461
  C   -0.67294121412647      3.02731009701723      2.29755999740575
  O   -0.01907186953083      2.59489311323698      3.27747776561225
  N   -1.52883295024882      4.07257025671215      2.38385349705715
  H   1.17604538047534     -0.96419508417465      1.01272692386718
  H   1.03893887160887      1.15506510220011      0.75706648386413
  H   -1.26332210076173      2.65746457201693      0.34781392465060
  H   -1.49433518663282      4.64109680468399      3.22364036869527
  H   -1.96509058492200      4.46445057891666      1.55440256398890
  O   -1.83152766021486      0.14845877999016      1.76350173089343
  O   2.01877113142494     -0.15707042881926     -1.81646286362728
  H   2.39642288647696      0.34676879324013     -1.05204161161827
  H   1.12410623818257     -0.39589602534842     -1.51209107150300
  C   0.23418373755391     -1.79392145053172      2.77092426964909
  H   0.86499598802800     -2.69151441618124      2.76646224872678
  H   0.66425896598268     -1.07550674706951      3.47918617285414
  H   -0.76480899909732     -2.07557770899200      3.12626614265930
  C   -0.47308621234175     -2.19067713270998      0.34933092510746
  H   -1.48747333053898     -2.46632959122547      0.66436386069924
  H   -0.53195845107358     -1.75844929546449     -0.65814858814995
  H   0.13176797669713     -3.10419505709088      0.29641916288790
  C   3.95809955567229      1.81741316292322      5.93108826659629
  H   5.03763101481290      1.62552156895667      5.88757832042592
  H   3.80465483110781      2.89953426640249      6.03718722246379
  H   3.55607262880194      1.32478570328994      6.82512739627521
  C   3.44846896822302     -0.24887272871417      4.51614471808748
  H   3.00798517767186     -0.77021440436040      5.37479875265552
  H   2.96421353315839     -0.61895304587408      3.60444656903085
  H   4.51533364549845     -0.50143287283336      4.46888080497353
  O   0.90220545160300      4.17684825483040      5.39513737891072
  H   0.50125789093961      3.64779676093074      4.66039783004781
  H   1.84723675608964      3.94080359723061      5.35392308268217
