[
  {
    "molid": "mol7103",
    "smiles": "Cc1ncc([N+](=O)[O-])c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc([N+](=O)[O-])c(N)n1",
        "std_free_energy": -7.320778846740723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc([N+](=O)[O-])c(N)[nH+]1",
        "std_free_energy": 3.3363044261932373,
        "relative_population": 0.13475765051465
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c([N+](=O)[O-])c[nH+]1",
        "std_free_energy": 1.9200118780136108,
        "relative_population": 0.5554455208405162
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc([N+](=O)[O-])c([NH3+])n1",
        "std_free_energy": 2.5038657188415527,
        "relative_population": 0.3097968286448337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]