[
  {
    "molid": "mol6075",
    "smiles": "CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": -6.236424922943115,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": -2.105179786682129,
        "relative_population": 0.7119347206232755
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": -1.2003806829452515,
        "relative_population": 0.28806527937672455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.49,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]