[
  {
    "molid": "mol4087",
    "smiles": "Nc1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(O)ncn1",
        "std_free_energy": -7.470036506652832,
        "relative_population": 0.9981130599067382
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)ncn1",
        "std_free_energy": 3.5018043518066406,
        "relative_population": 0.23308934909474097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(O)nc[nH+]1",
        "std_free_energy": 3.0230183601379395,
        "relative_population": 0.37623270349810006
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(O)[nH+]cn1",
        "std_free_energy": 2.9877207279205322,
        "relative_population": 0.3897499877294032
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])ncn1",
        "std_free_energy": 0.7670701146125793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.36000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]