[
  {
    "molid": "mol4691",
    "smiles": "Oc1nc2cccnc2nc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1nc2cccnc2nc1O",
        "std_free_energy": -6.547175884246826,
        "relative_population": 0.9999677268954155
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc2cccnc2[nH+]c1O",
        "std_free_energy": 7.959925174713135,
        "relative_population": 0.07870019340499725
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2ccc[nH+]c2nc1O",
        "std_free_energy": 5.536949157714844,
        "relative_population": 0.8876891540066424
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2cccnc2nc1O",
        "std_free_energy": -4.549270153045654,
        "relative_population": 0.5331000023871607
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc2ncccc2nc1O",
        "std_free_energy": -4.416658878326416,
        "relative_population": 0.4668919001071892
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2cccnc2nc1[O-]",
        "std_free_energy": 6.684898376464844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.100000001490116,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.86,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.8599996566772,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]