[
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    "molid": "mol7623",
    "smiles": "Nc1nc(N)nc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(O)n1",
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        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(O)n1",
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        "relative_population": 0.1924072376084648
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        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(O)n1",
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        "relative_population": 0.5344763787729379
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        "id": "1_4",
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        "smiles": "Nc1nc(O)nc(N)[nH+]1",
        "std_free_energy": -0.8949044346809387,
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]c1nc([O-])nc([NH3+])[nH+]1",
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        "relative_population": 0.7899906548879644
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        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1nc([NH3+])nc(O)n1",
        "std_free_energy": 12.847900390625,
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      {
        "id": "-1_1",
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        "smiles": "Nc1nc(N)nc([O-])n1",
        "std_free_energy": -0.8305221796035767,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]