[
  {
    "molid": "mol2631",
    "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1",
        "std_free_energy": -6.605145454406738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](C[NH+]4CCOCC4)C3)nc2)c(F)c1",
        "std_free_energy": -6.126429080963135,
        "relative_population": 0.9709147032748341
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]