[
  {
    "molid": "mol10257",
    "smiles": "NCCCCC1NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCC[C@H]1NC(=O)NC1=O",
        "std_free_energy": -2.221837043762207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@H]1NC(=O)NC1=O",
        "std_free_energy": -9.325906753540039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCC[C@H]1NC(=O)[N-]C1=O",
        "std_free_energy": 4.665483474731445,
        "relative_population": 0.5896923670735913
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCCC[C@H]1[N-]C(=O)NC1=O",
        "std_free_energy": 5.028177261352539,
        "relative_population": 0.41030763292640865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]