[
  {
    "molid": "mol25425",
    "smiles": "Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1",
        "std_free_energy": -4.534798622131348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c([N+](=O)[O-])c([N+](=O)[O-])[nH+]1",
        "std_free_energy": 11.53664779663086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[n-]1",
        "std_free_energy": -6.175115585327148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]