[
  {
    "molid": "mol13323",
    "smiles": "N#CCCN(CCC#N)c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCCN(CCC#N)c1nnn[nH]1",
        "std_free_energy": -4.266180038452148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCN(CCC#N)c1nnn[n-]1",
        "std_free_energy": -8.312889099121094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8499999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]