[
  {
    "molid": "mol17989",
    "smiles": "Cc1ccc2ccn3ccnc3c2n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2ccn3cc[nH+]c3c2n1",
        "std_free_energy": -3.6927144527435303,
        "relative_population": 0.706637777576545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2ccn3ccnc3c2[nH+]1",
        "std_free_energy": -2.8136043548583984,
        "relative_population": 0.293362222423455
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2ccn3cc[nH+]c3c2[nH+]1",
        "std_free_energy": 8.273872375488281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]