[
  {
    "molid": "mol8062",
    "smiles": "COc1cnc2nc(N)n(C)c(=O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc2nc(N)n(C)c(=O)c2n1",
        "std_free_energy": -7.365818023681641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc2[nH+]c(N)n(C)c(=O)c2n1",
        "std_free_energy": 1.597713828086853,
        "relative_population": 0.463872596276675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c2nc(N)n(C)c(=O)c2n1",
        "std_free_energy": 2.8411176204681396,
        "relative_population": 0.1337812689710737
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc2nc([NH3+])n(C)c(=O)c2n1",
        "std_free_energy": 2.155569553375244,
        "relative_population": 0.265537005728632
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cnc2nc(N)n(C)c(=O)c2[nH+]1",
        "std_free_energy": 2.818737030029297,
        "relative_population": 0.1368091290236193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]