[
  {
    "molid": "mol4858",
    "smiles": "Clc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ncnc2nc[nH]c12",
        "std_free_energy": -5.925402641296387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 7.754731178283691,
        "relative_population": 0.19099814019312897
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 7.165284156799316,
        "relative_population": 0.34436795153124944
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 6.8657450675964355,
        "relative_population": 0.4646339082756216
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1ncnc2nc[n-]c12",
        "std_free_energy": -3.421232223510742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.67999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]