[
  {
    "molid": "mol9368",
    "smiles": "Cn1nc2[nH]c(=O)nc(N)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc2[nH]c(=O)nc(N)c2n1",
        "std_free_energy": -5.472665786743164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc2[nH]c(=O)nc(N)c2[nH+]1",
        "std_free_energy": 3.192624568939209,
        "relative_population": 0.38188367345159907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc2c(N)nc(=O)[nH]c2[nH+]1",
        "std_free_energy": 3.6093995571136475,
        "relative_population": 0.25172596473657427
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc2[nH]c(=O)[nH+]c(N)c2n1",
        "std_free_energy": 3.6569082736968994,
        "relative_population": 0.24004642393845355
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nc2[nH]c(=O)nc([NH3+])c2n1",
        "std_free_energy": 4.298732757568359,
        "relative_population": 0.12634393787337317
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc2[n-]c(=O)nc(N)c2n1",
        "std_free_energy": -3.7754404544830322,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]