[
  {
    "molid": "mol20271",
    "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[n-]c3ccccc3c21",
        "std_free_energy": -0.05616581439971924,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21",
        "std_free_energy": -5.7435455322265625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]