[
  {
    "molid": "mol25472",
    "smiles": "COc1cccc(-n2cc(N)cn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-n2cc(N)cn2)c1",
        "std_free_energy": -6.835952281951904,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc([NH3+])cn2)c1",
        "std_free_energy": -0.38501447439193726,
        "relative_population": 0.8927570302176066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc(N)c[nH+]2)c1",
        "std_free_energy": 1.7342029809951782,
        "relative_population": 0.10724296978239348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]