[
  {
    "molid": "mol13384",
    "smiles": "O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
        "std_free_energy": -5.529465675354004,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21",
        "std_free_energy": -0.5571464896202087,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6800003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.615,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]