[
  {
    "molid": "mol4846",
    "smiles": "c1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ncc2[nH]cnc2n1",
        "std_free_energy": -6.901002883911133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 3.599165201187134,
        "relative_population": 0.24973636235697536
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 3.202704668045044,
        "relative_population": 0.3712465302712621
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 3.1819896697998047,
        "relative_population": 0.3790171073717626
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1nc2[nH+]c[nH]c2c[nH+]1",
        "std_free_energy": 18.07111167907715,
        "relative_population": 0.14247736553907178
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ncc2[nH]c[nH+]c2[nH+]1",
        "std_free_energy": 16.663578033447266,
        "relative_population": 0.5821433914224605
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1nc2[nH+]c[nH+]cc2[nH]1",
        "std_free_energy": 17.412145614624023,
        "relative_population": 0.2753792430384676
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1[nH]c2c[nH+]c[nH+]c2[nH+]1",
        "std_free_energy": 19.563804626464844,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ncc2[n-]cnc2n1",
        "std_free_energy": -1.7422938346862793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9200001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.93000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.92000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.97999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]