[
  {
    "molid": "mol14781",
    "smiles": "CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -11.582357406616211,
        "relative_population": 0.9996555137611159
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -3.689378261566162,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -7.6578779220581055,
        "relative_population": 0.9999999584039356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]