[
  {
    "molid": "mol1357",
    "smiles": "CNc1nccc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccc(OC)n1",
        "std_free_energy": -6.736126899719238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nccc(OC)[nH+]1",
        "std_free_energy": -1.7273977994918823,
        "relative_population": 0.2637922482588353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nccc(OC)n1",
        "std_free_energy": -2.04087233543396,
        "relative_population": 0.36091280468038095
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(OC)cc[nH+]1",
        "std_free_energy": -2.0799481868743896,
        "relative_population": 0.3752949470607838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]