[
  {
    "molid": "mol4355",
    "smiles": "CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1",
        "std_free_energy": -2.8927783966064453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc2nc(C=CC=Cc3ccccc3)cc([NH3+])c2c1",
        "std_free_energy": -9.178159713745117,
        "relative_population": 0.36254835509318917
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc2[nH+]c(C=CC=Cc3ccccc3)cc(N)c2c1",
        "std_free_energy": -9.742480278015137,
        "relative_population": 0.6374516449068108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]