[
  {
    "molid": "mol8012",
    "smiles": "c1cnc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2cncnc2c1",
        "std_free_energy": -8.535036087036133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2cnc[nH+]c2c1",
        "std_free_energy": 0.016892485320568085,
        "relative_population": 0.418251571414239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]c2cncnc2c1",
        "std_free_energy": 0.8850120306015015,
        "relative_population": 0.17555696053426853
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cnc2c[nH+]cnc2c1",
        "std_free_energy": 0.04615093767642975,
        "relative_population": 0.4061914680514924
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.36000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]