[
  {
    "molid": "mol9715",
    "smiles": "N#CCNc1c(N)nc[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCNc1c(N)nc[nH]c1=O",
        "std_free_energy": -6.835065841674805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCNc1c(N)nc[n-]c1=O",
        "std_free_energy": -0.3348029553890228,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]