[
  {
    "molid": "mol18650",
    "smiles": "Cc1cc(OCC2CCCN2Cc2ccccc2)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OC[C@@H]2CCC[NH+]2Cc2ccccc2)n(-c2ccccc2)n1",
        "std_free_energy": -8.341336250305176,
        "relative_population": 0.9958901291807384
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(OC[C@@H]2CCC[NH+]2Cc2ccccc2)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 4.43862247467041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]