[
  {
    "molid": "mol8593",
    "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.282953262329102,
        "relative_population": 0.9999149455966566
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.4267075061798096,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -7.368529319763184,
        "relative_population": 0.9679878582436828
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 0.5437636375427246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]