[
  {
    "molid": "mol15101",
    "smiles": "NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1",
        "std_free_energy": -6.656736373901367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1",
        "std_free_energy": -6.105884075164795,
        "relative_population": 0.9944041333028835
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1",
        "std_free_energy": 3.244107723236084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]