[
  {
    "molid": "mol17518",
    "smiles": "CCC1(c2cccc(O)c2)CCCCN(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(c2cccc(O)c2)CCCCN(C)C1",
        "std_free_energy": -2.9648258686065674,
        "relative_population": 0.47128817555831026
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@]1(c2cccc([O-])c2)CCCC[NH+](C)C1",
        "std_free_energy": -3.0797996520996094,
        "relative_population": 0.5287118244416896
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@]1(c2cccc(O)c2)CCCC[NH+](C)C1",
        "std_free_energy": -9.457440376281738,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]