[
  {
    "molid": "mol4697",
    "smiles": "Oc1nc2ccncc2nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1nc2ccncc2nc1O",
        "std_free_energy": -7.301718235015869,
        "relative_population": 0.9957266668377864
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2cc[nH+]cc2nc1O",
        "std_free_energy": 2.1023013591766357,
        "relative_population": 0.8576928413635656
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1nc2ccncc2[nH+]c1O",
        "std_free_energy": 4.306342601776123,
        "relative_population": 0.094651790926443
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2ccncc2nc1O",
        "std_free_energy": -4.881122589111328,
        "relative_population": 0.501761538134192
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc2cnccc2nc1O",
        "std_free_energy": -4.874055862426758,
        "relative_population": 0.49822822566417846
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2ccncc2nc1[O-]",
        "std_free_energy": 6.4385762214660645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]