[
  {
    "molid": "mol7455",
    "smiles": "CNc1ncnc(NC)c1NC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(NC)c1NC=O",
        "std_free_energy": -6.837772846221924,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(NC)c1NC=O",
        "std_free_energy": -2.246699333190918,
        "relative_population": 0.5261216540663147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc([NH2+]C)c1NC=O",
        "std_free_energy": -2.142117500305176,
        "relative_population": 0.4738783459336853
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]