[
  {
    "molid": "mol4527",
    "smiles": "Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1",
        "std_free_energy": -6.450218200683594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1",
        "std_free_energy": 0.307654470205307,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1",
        "std_free_energy": -0.1207575798034668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]