[
  {
    "molid": "mol3657",
    "smiles": "N#Cc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccccn1",
        "std_free_energy": -8.419269561767578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cccc[nH+]1",
        "std_free_energy": 7.781620502471924,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.25999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]