[
  {
    "molid": "mol10590",
    "smiles": "Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]",
        "std_free_energy": 0.13786809146404266,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]",
        "std_free_energy": -8.499015808105469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3925,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]