[
  {
    "molid": "mol8297",
    "smiles": "CCOc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ncnc2nc[nH]c12",
        "std_free_energy": -6.796727180480957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 3.814455509185791,
        "relative_population": 0.25291232640566186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 3.1312241554260254,
        "relative_population": 0.5008337684287625
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 3.841135263442993,
        "relative_population": 0.24625390516557558
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1ncnc2nc[n-]c12",
        "std_free_energy": -0.7809553742408752,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]