[
  {
    "molid": "mol7051",
    "smiles": "Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.769864082336426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -0.4543263912200928,
        "relative_population": 0.27840472408990663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -1.406714916229248,
        "relative_population": 0.7215952759100934
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]