[
  {
    "molid": "mol28996",
    "smiles": "COc1cc([N+](=O)[O-])ccc1P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([N+](=O)[O-])ccc1P(=O)(O)O",
        "std_free_energy": -0.14766600728034973,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O",
        "std_free_energy": -12.233238220214844,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc([N+](=O)[O-])ccc1P(=O)([O-])[O-]",
        "std_free_energy": -13.30597972869873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.52999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.96000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]