[
  {
    "molid": "mol4794",
    "smiles": "Oc1nc(O)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1nc(O)c2nccnc2n1",
        "std_free_energy": -6.185293674468994,
        "relative_population": 0.9999924288988458
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc(O)c2nccnc2[nH+]1",
        "std_free_energy": 10.211563110351562,
        "relative_population": 0.06847875801966553
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc(O)c2ncc[nH+]c2n1",
        "std_free_energy": 8.388223648071289,
        "relative_population": 0.4240549549457076
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Oc1nc2nccnc2c(O)[nH+]1",
        "std_free_energy": 10.311375617980957,
        "relative_population": 0.06197376111498441
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Oc1nc(O)c2[nH+]ccnc2n1",
        "std_free_energy": 8.340564727783203,
        "relative_population": 0.4447542924347716
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c2nccnc2n1",
        "std_free_energy": -4.219819068908691,
        "relative_population": 0.4467424126330251
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc2nccnc12",
        "std_free_energy": -4.433560848236084,
        "relative_population": 0.5532024064021009
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.94999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]