[
  {
    "molid": "mol4124",
    "smiles": "Nc1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(N)n1",
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        "smiles": "Nc1ccnc(N)[nH+]1",
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        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nccc([NH3+])n1",
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        "id": "1_3",
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        "id": "1_4",
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        "smiles": "Nc1ccnc([NH3+])n1",
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        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1cc[nH+]c(N)[nH+]1",
        "std_free_energy": 7.951653003692627,
        "relative_population": 0.49192282619447464
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ccnc([NH3+])n1",
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      {
        "id": "2_4",
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        "smiles": "Nc1cc[nH+]c([NH3+])n1",
        "std_free_energy": 9.121594429016113,
        "relative_population": 0.152685526148028
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        "id": "2_6",
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        "smiles": "Nc1ccnc([NH3+])[nH+]1",
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        "relative_population": 0.13723827174441203
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.990000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]