[
  {
    "molid": "mol1438",
    "smiles": "Oc1ncc2cccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncc2cccnc2n1",
        "std_free_energy": -7.156036376953125,
        "relative_population": 0.9997519827599297
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2cccnc2[nH+]1",
        "std_free_energy": 2.3775148391723633,
        "relative_population": 0.25626561406286047
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2ncccc2c[nH+]1",
        "std_free_energy": 2.826566219329834,
        "relative_population": 0.16355724990411663
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ncc2ccc[nH+]c2n1",
        "std_free_energy": 1.5603958368301392,
        "relative_population": 0.5801771360330229
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncc2cccnc2n1",
        "std_free_energy": -1.1333261728286743,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]