[
  {
    "molid": "mol21286",
    "smiles": "CC1NC(N)=Nc2cccc(Cl)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1NC(N)=Nc2cccc(Cl)c21",
        "std_free_energy": -2.734229564666748,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1NC(N)=[NH+]c2cccc(Cl)c21",
        "std_free_energy": -8.736017227172852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]