[
  {
    "molid": "mol29454",
    "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.142277717590332,
        "relative_population": 0.9998995270900103
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -3.0357649326324463,
        "relative_population": 0.9895997003434355
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.0357027053833,
        "relative_population": 0.9999870702609465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]