[
  {
    "molid": "mol25135",
    "smiles": "Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C",
        "std_free_energy": -6.7995123863220215,
        "relative_population": 0.9992460179115245
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(=O)c(O)c(C(=O)Nc2cccc[nH+]2)n1C",
        "std_free_energy": 0.055397748947143555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(=O)c([O-])c(C(=O)Nc2ccccn2)n1C",
        "std_free_energy": -2.1775851249694824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]