[
  {
    "molid": "mol31835",
    "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]",
        "std_free_energy": -10.638557434082031,
        "relative_population": 0.9996594609376916
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)O",
        "std_free_energy": -1.9464447498321533,
        "relative_population": 0.9986580340483255
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-]",
        "std_free_energy": -8.096548080444336,
        "relative_population": 0.9999530217265525
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]