[
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    "molid": "mol4227",
    "smiles": "Nc1ncc(N)c(N)n1",
    "microspecies": [
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        "smiles": "Nc1ncc(N)c(N)n1",
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        "id": "2_7",
        "charge": 2,
        "smiles": "Nc1nc([NH3+])ncc1[NH3+]",
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        "id": "2_8",
        "charge": 2,
        "smiles": "Nc1ncc([NH3+])c([NH3+])n1",
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        "id": "2_10",
        "charge": 2,
        "smiles": "Nc1cnc([NH3+])nc1[NH3+]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 2.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]