[
  {
    "molid": "mol8805",
    "smiles": "NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1",
        "std_free_energy": -5.207403659820557,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1",
        "std_free_energy": -6.674315452575684,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)c1ccccc1",
        "std_free_energy": 1.5297154188156128,
        "relative_population": 0.3636618110800031
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)c1ccccc1",
        "std_free_energy": 0.9702095985412598,
        "relative_population": 0.6363381889199968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]