[
  {
    "molid": "mol3683",
    "smiles": "CN(C)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccncc1",
        "std_free_energy": -4.585090160369873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccncc1",
        "std_free_energy": -9.290782928466797,
        "relative_population": 0.06997748948662214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]cc1",
        "std_free_energy": -11.87781810760498,
        "relative_population": 0.9300225105133779
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1cc[nH+]cc1",
        "std_free_energy": 21.40747833251953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
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        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
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]