[
  {
    "molid": "mol6380",
    "smiles": "Nc1ccncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccncc1[N+](=O)[O-]",
        "std_free_energy": -6.232664108276367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccncc1[N+](=O)[O-]",
        "std_free_energy": -3.1954727172851562,
        "relative_population": 0.2922617149743915
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": -4.079897403717041,
        "relative_population": 0.7077382850256085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]