[
  {
    "molid": "mol30113",
    "smiles": "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
        "std_free_energy": -5.934576988220215,
        "relative_population": 0.9929257389674938
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1",
        "std_free_energy": -5.659862041473389,
        "relative_population": 0.9854054180960337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]