[
  {
    "molid": "mol1514",
    "smiles": "CN(C)C[C@H](O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)C[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.478926420211792,
        "relative_population": 0.2371566570121234
      },
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        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)C[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -4.239814758300781,
        "relative_population": 0.5075571223369709
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)C[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.552590847015381,
        "relative_population": 0.25528622065090556
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": 2.5413739681243896,
        "relative_population": 0.5391354957573535
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)C[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": 2.7095494270324707,
        "relative_population": 0.4556802985708141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]