[
  {
    "molid": "mol5093",
    "smiles": "c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1",
        "std_free_energy": -5.130415439605713,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1",
        "std_free_energy": -3.0671024322509766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]