[
  {
    "molid": "mol12777",
    "smiles": "CN1CC=CC1c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC=C[C@@H]1c1cccnc1",
        "std_free_energy": -5.744608402252197,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CC=C[C@@H]1c1cccnc1",
        "std_free_energy": -6.84808349609375,
        "relative_population": 0.9646041941454022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]