[
  {
    "molid": "mol3328",
    "smiles": "Oc1ccc(NCc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc(NCc2ccccc2)cc1",
        "std_free_energy": -5.217095851898193,
        "relative_population": 0.9999929084519555
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc([NH2+]Cc2ccccc2)cc1",
        "std_free_energy": -2.348371982574463,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(NCc2ccccc2)cc1",
        "std_free_energy": 2.171138286590576,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]