[
  {
    "molid": "mol8311",
    "smiles": "CC(=CCc1ncnc2nc[nH]c12)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=CCc1ncnc2nc[nH]c12)CO",
        "std_free_energy": -7.397337436676025,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=CCc1nc[nH+]c2nc[nH]c12)CO",
        "std_free_energy": 2.2780449390411377,
        "relative_population": 0.3249870146943002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=CCc1[nH+]cnc2nc[nH]c12)CO",
        "std_free_energy": 2.0657265186309814,
        "relative_population": 0.40185995093229593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=CCc1ncnc2[nH+]c[nH]c12)CO",
        "std_free_energy": 2.4517979621887207,
        "relative_population": 0.27315303437340394
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=CCc1ncnc2nc[n-]c12)CO",
        "std_free_energy": -0.39191490411758423,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]