[
  {
    "molid": "mol2605",
    "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2ccnc2)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2ccnc2)c(F)c1",
        "std_free_energy": -6.0123677253723145,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2cc[nH+]c2)c(F)c1",
        "std_free_energy": -3.610064744949341,
        "relative_population": 0.9071227221939835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]