[
  {
    "molid": "mol17045",
    "smiles": "Oc1noc2c1CNCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1noc2c1C[NH2+]CC2",
        "std_free_energy": -8.452718734741211,
        "relative_population": 0.987607476100289
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1noc2c1C[NH2+]CC2",
        "std_free_energy": -3.3399064540863037,
        "relative_population": 0.9805239681474894
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1noc2c1CNCC2",
        "std_free_energy": -3.9522042274475098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]