[
  {
    "molid": "mol8296",
    "smiles": "CCOc1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ncc2[nH]cnc2n1",
        "std_free_energy": -6.86610221862793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 3.8577558994293213,
        "relative_population": 0.26632965670127606
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": 3.399395227432251,
        "relative_population": 0.4211948378525063
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": 3.697964668273926,
        "relative_population": 0.3124755054462177
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1ncc2[n-]cnc2n1",
        "std_free_energy": -0.8218802213668823,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]