[
  {
    "molid": "mol26711",
    "smiles": "CCOc1ccc2nc3cc(N)ccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc2nc3cc(N)ccc3c(N)c2c1",
        "std_free_energy": -1.886304497718811,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1",
        "std_free_energy": -13.412951469421387,
        "relative_population": 0.5658046787512684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc2nc3cc(N)ccc3c([NH3+])c2c1",
        "std_free_energy": -12.941975593566895,
        "relative_population": 0.3532842777510851
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1ccc2nc3cc([NH3+])ccc3c(N)c2c1",
        "std_free_energy": -11.468052864074707,
        "relative_population": 0.0809110434976466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]