[
  {
    "molid": "mol26315",
    "smiles": "NC1=NC2OC(c3ccc(Cl)cc3)=NC2C(N)=N1",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=N[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -0.5132272243499756,
        "relative_population": 0.9311935438837078
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@@H]2C(N)=[NH+]1",
        "std_free_energy": 5.544072151184082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]