[
  {
    "molid": "mol13140",
    "smiles": "CN(CCC#N)CCC#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCC#N)CCC#N",
        "std_free_energy": -7.398406028747559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](CCC#N)CCC#N",
        "std_free_energy": -2.787914276123047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]