[
  {
    "molid": "mol25134",
    "smiles": "Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([O-])c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C",
        "std_free_energy": 4.040125846862793,
        "relative_population": 0.1321437417946576
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C",
        "std_free_energy": 2.2442004680633545,
        "relative_population": 0.7961723335897921
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(O)c([O-])c(C(=O)Nc2cccc[nH+]2)[n+]1C",
        "std_free_energy": 4.651749610900879,
        "relative_population": 0.07168392461555016
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(O)c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C",
        "std_free_energy": 8.021854400634766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]