[
  {
    "molid": "mol20272",
    "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[nH]c3ccccc3c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3[O-])CC2)c2[nH]c3ccccc3c21",
        "std_free_energy": -1.0143918991088867,
        "relative_population": 0.7628326973747216
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[n-]c3ccccc3c21",
        "std_free_energy": 0.1538810282945633,
        "relative_population": 0.23716730262527835
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3[O-])CC2)c2[n-]c3ccccc3c21",
        "std_free_energy": 9.008251190185547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]