[
  {
    "molid": "mol29520",
    "smiles": "NC(=O)NC1NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N[C@@H]1NC(=O)NC1=O",
        "std_free_energy": -6.139311790466309,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)N[C@@H]1NC(=O)[N-]C1=O",
        "std_free_energy": -1.9230687618255615,
        "relative_population": 0.5522880421181925
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)[N-][C@@H]1NC(=O)NC1=O",
        "std_free_energy": 0.0014785155653953552,
        "relative_population": 0.08060191819858807
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC(=O)N[C@@H]1[N-]C(=O)NC1=O",
        "std_free_energy": -1.4948251247406006,
        "relative_population": 0.3598999544511771
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]