[
  {
    "molid": "mol15036",
    "smiles": "CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1",
        "std_free_energy": -2.881134033203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc2[nH+]c(/C=C/c3ccccc3)cc(N)c2c1",
        "std_free_energy": -9.69909954071045,
        "relative_population": 0.6382304003247306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc2nc(/C=C/c3ccccc3)cc([NH3+])c2c1",
        "std_free_energy": -9.131407737731934,
        "relative_population": 0.3617695996752695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]