[
  {
    "molid": "mol12564",
    "smiles": "COc1cc(N)c(C#N)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c(C#N)c(N)n1",
        "std_free_energy": -7.283265590667725,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N)c(C#N)c(N)[nH+]1",
        "std_free_energy": -0.10724043846130371,
        "relative_population": 0.20697423616049176
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH3+])c(C#N)c(N)n1",
        "std_free_energy": -0.6656715273857117,
        "relative_population": 0.36177606355739167
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(N)c(C#N)c([NH3+])n1",
        "std_free_energy": -0.8413333892822266,
        "relative_population": 0.43124970028211657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]