[
  {
    "molid": "mol25501",
    "smiles": "Cc1c(N)c(O)[n+](-c2ccccc2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N)c([O-])[n+](-c2ccccc2)n1C",
        "std_free_energy": -4.750072956085205,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N)c(O)[n+](-c2ccccc2)n1C",
        "std_free_energy": 2.759408473968506,
        "relative_population": 0.9924380473129437
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c([NH3+])c(O)[n+](-c2ccccc2)n1C",
        "std_free_energy": 13.744355201721191,
        "relative_population": 0.45294754071389
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1c(N)c([OH2+])[n+](-c2ccccc2)n1C",
        "std_free_energy": 13.555586814880371,
        "relative_population": 0.5470524592861101
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]