[
  {
    "molid": "mol14849",
    "smiles": "[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21",
        "std_free_energy": -6.568209648132324,
        "relative_population": 0.9999940693190027
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[n+]1cnc(NCc2ccccc2)c2nc[nH]c21",
        "std_free_energy": 2.2840731143951416,
        "relative_population": 0.9979792602055866
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-][n+]1cnc(NCc2ccccc2)c2nc[n-]c21",
        "std_free_energy": -5.117281436920166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.85999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]