[
  {
    "molid": "mol9676",
    "smiles": "O=C1CNC2=CNC(=O)NC2=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CNC2=CNC(=O)NC2=N1",
        "std_free_energy": -5.9990668296813965,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CNC2=CNC(=O)[N-]C2=N1",
        "std_free_energy": -1.6783554553985596,
        "relative_population": 0.6230876051790176
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1CNC2=C[N-]C(=O)NC2=N1",
        "std_free_energy": -1.1756811141967773,
        "relative_population": 0.37691239482098243
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]