[
  {
    "molid": "mol25470",
    "smiles": "COc1cccc(-n2ccc(N)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-n2ccc(N)n2)c1",
        "std_free_energy": -7.38705587387085,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-n2ccc([NH3+])n2)c1",
        "std_free_energy": 1.3931459188461304,
        "relative_population": 0.5632794015762597
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-n2ccc(N)[nH+]2)c1",
        "std_free_energy": 1.6476280689239502,
        "relative_population": 0.4367205984237403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]