[
  {
    "molid": "mol4812",
    "smiles": "Oc1ncnc2nccnc12",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncnc2nccnc12",
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        "smiles": "Oc1ncnc2ncc[nH+]c12",
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        "id": "1_5",
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        "smiles": "Oc1nc[nH+]c2nccnc12",
        "std_free_energy": 5.096739292144775,
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        "id": "1_6",
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        "smiles": "Oc1ncnc2[nH+]ccnc12",
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        "id": "1_7",
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        "smiles": "Oc1[nH+]cnc2nccnc12",
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        "id": "-1_1",
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        "smiles": "[O-]c1ncnc2nccnc12",
        "std_free_energy": -3.5268259048461914,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8899998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]