[
  {
    "molid": "mol14848",
    "smiles": "[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1",
        "std_free_energy": -6.989899158477783,
        "relative_population": 0.9999988343872055
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[n+]1cnc2[nH]cnc2c1NCc1ccccc1",
        "std_free_energy": 2.2255008220672607,
        "relative_population": 0.9925874790849764
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1",
        "std_free_energy": -2.5197396278381348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2200003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]