[
  {
    "molid": "mol31049",
    "smiles": "O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2",
        "std_free_energy": -1.6970181465148926,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2",
        "std_free_energy": 0.34965234994888306,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2",
        "std_free_energy": -0.882617712020874,
        "relative_population": 0.31968387930710845
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2",
        "std_free_energy": -1.6378426551818848,
        "relative_population": 0.6803161206928915
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2",
        "std_free_energy": -4.559518814086914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3000001907349,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 14.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]