[
  {
    "molid": "mol25471",
    "smiles": "COc1ccc(-n2ccc(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-n2ccc(N)n2)cc1",
        "std_free_energy": -7.2265729904174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-n2ccc(N)[nH+]2)cc1",
        "std_free_energy": 1.402190923690796,
        "relative_population": 0.43660163064460067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-n2ccc([NH3+])n2)cc1",
        "std_free_energy": 1.1472251415252686,
        "relative_population": 0.5633983693553993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]