[
  {
    "molid": "mol14540",
    "smiles": "O=C(O)c1ccc([N+](=O)[O-])c2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc([N+](=O)[O-])c2cccnc12",
        "std_free_energy": -5.736757278442383,
        "relative_population": 0.499657869392386
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12",
        "std_free_energy": -5.738125801086426,
        "relative_population": 0.500342130607614
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc([N+](=O)[O-])c2ccc[nH+]c12",
        "std_free_energy": 5.478448867797852,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12",
        "std_free_energy": -10.25883674621582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6700001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.67000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]