[
  {
    "molid": "mol33030",
    "smiles": "CC(CC(N)C(=O)O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F",
        "std_free_energy": -11.767108917236328,
        "relative_population": 0.9999761200725011
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F",
        "std_free_energy": -1.8719323873519897,
        "relative_population": 0.9997343829945594
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](C[C@H](N)C(=O)[O-])C(F)(F)F",
        "std_free_energy": -6.798714637756348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94200038909912,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.045,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.45000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]