[
  {
    "molid": "mol16379",
    "smiles": "Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1",
        "std_free_energy": -6.148917198181152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@H]3CCC1",
        "std_free_energy": -6.581426620483398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]