[
  {
    "molid": "mol7050",
    "smiles": "Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.903391361236572,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -0.442909836769104,
        "relative_population": 0.3036348022856416
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -1.2729583978652954,
        "relative_population": 0.6963651977143585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]