[
  {
    "molid": "mol3696",
    "smiles": "c1ccc(-c2cccc(-c3ccccn3)n2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cccc(-c3ccccn3)n2)nc1",
        "std_free_energy": -6.814305305480957,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1",
        "std_free_energy": -2.174884080886841,
        "relative_population": 0.6507043000706038
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      {
        "id": "1_2",
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        "smiles": "c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1",
        "std_free_energy": -1.5527476072311401,
        "relative_population": 0.3492956999293962
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        "id": "2_1",
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        "smiles": "c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1",
        "std_free_energy": 6.298172473907471,
        "relative_population": 0.45815657232631324
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      {
        "id": "2_2",
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        "smiles": "c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1",
        "std_free_energy": 6.130406379699707,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.68,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.66,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.65999984741211,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.07999992370605,
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        "data_source": "QSARToolbox"
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    ]
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]