[
  {
    "molid": "mol7047",
    "smiles": "CN(C)c1nc(N)ncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)ncc1[N+](=O)[O-]",
        "std_free_energy": -7.800434589385986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-]",
        "std_free_energy": 3.9701836109161377,
        "relative_population": 0.06628908279388955
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)ncc1[N+](=O)[O-]",
        "std_free_energy": 2.528071165084839,
        "relative_population": 0.28037771204739104
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])ncc1[N+](=O)[O-]",
        "std_free_energy": 2.390880823135376,
        "relative_population": 0.3216062617309751
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 2.359896659851074,
        "relative_population": 0.33172694342774417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]