[
  {
    "molid": "mol31536",
    "smiles": "N#Cc1ccc(/C=N/O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#Cc1ccc(/C=N/O)cc1",
        "std_free_energy": -6.771636486053467,
        "relative_population": 0.9999998674654639
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(/C=N/[O-])cc1",
        "std_free_energy": 1.2398204803466797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2700004577637,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]