[
  {
    "molid": "mol16670",
    "smiles": "c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1",
        "std_free_energy": -1.90201997756958,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc([C@H]([C@@H](c2ccccc2)[NH+]2CCCCC2)N2CCCCC2)cc1",
        "std_free_energy": -8.997923851013184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]