[
  {
    "molid": "mol1272",
    "smiles": "O=Cc1ccncc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1cc[nH+]cc1[O-]",
        "std_free_energy": -2.934511184692383,
        "relative_population": 0.1289001605527584
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=Cc1ccncc1O",
        "std_free_energy": -4.845229625701904,
        "relative_population": 0.8710998394472416
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=Cc1cc[nH+]cc1O",
        "std_free_energy": 1.1365594863891602,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Cc1ccncc1[O-]",
        "std_free_energy": -4.098576545715332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]