[
  {
    "molid": "mol9374",
    "smiles": "Cc1c[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -6.824099063873291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH]c(=O)[nH]c1=[OH+]",
        "std_free_energy": 7.832480430603027,
        "relative_population": 0.8529409822339736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH]c(=[OH+])[nH]c1=O",
        "std_free_energy": 9.590336799621582,
        "relative_population": 0.14705901776602637
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH]c(=[OH+])[nH]c1=[OH+]",
        "std_free_energy": 21.349651336669922,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1c[n-]c(=O)[n-]c1=O",
        "std_free_energy": 6.960803508758545,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "Cc1c[n-]c(=O)[nH]c1=O",
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        "relative_population": 0.7601787223303893
      },
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        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1c[nH]c(=O)[n-]c1=O",
        "std_free_energy": 0.00870455801486969,
        "relative_population": 0.23982127766961076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.9399995803833,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 9.53999996185303,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.96000003814697,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.75,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.65999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.51000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.825,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]