[
  {
    "molid": "mol18645",
    "smiles": "Cc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1",
        "std_free_energy": -7.226102828979492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1",
        "std_free_energy": 3.2417867183685303,
        "relative_population": 0.43416167959838464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 2.976895332336426,
        "relative_population": 0.5658383204016153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]