[
  {
    "molid": "mol5755",
    "smiles": "CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1",
        "std_free_energy": -6.500391483306885,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc2[nH+]c3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1",
        "std_free_energy": 1.2869243621826172,
        "relative_population": 0.4464300372014471
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc2nc3ccc([NH+](C)C)cc3[s+]c2c1[N+](=O)[O-]",
        "std_free_energy": 1.428171992301941,
        "relative_population": 0.387623716537415
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)c1ccc2nc3ccc([NH+](C)C)c([N+](=O)[O-])c3[s+]c2c1",
        "std_free_energy": 2.276543140411377,
        "relative_population": 0.1659462462611378
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]