[
  {
    "molid": "mol25355",
    "smiles": "COc1nc([N+](=O)[O-])c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc([N+](=O)[O-])c[nH]1",
        "std_free_energy": -6.010189056396484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH]cc([N+](=O)[O-])[nH+]1",
        "std_free_energy": 7.453680038452148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc([N+](=O)[O-])c[n-]1",
        "std_free_energy": -4.532186031341553,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]