[
  {
    "molid": "mol3762",
    "smiles": "C=Cc1ccc(C)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=Cc1ccc(C)nc1",
        "std_free_energy": -5.127492904663086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=Cc1ccc(C)[nH+]c1",
        "std_free_energy": -3.098055601119995,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]