[
  {
    "molid": "mol2597",
    "smiles": "CCOc1ccc(/N=C(\\C)Nc2ccc(OCC)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc(/N=C(\\C)Nc2ccc(OCC)cc2)cc1",
        "std_free_energy": -3.654977798461914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc(N/C(C)=[NH+]/c2ccc(OCC)cc2)cc1",
        "std_free_energy": -8.028776168823242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      }
    ]
  }
]