[
  {
    "molid": "mol6982",
    "smiles": "CC(=O)Nc1c(N)nc(N)nc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)Nc1c(N)nc(N)nc1O",
        "std_free_energy": -7.695445537567139,
        "relative_population": 0.9999953805192839
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(N)nc([NH3+])nc1O",
        "std_free_energy": 0.4255319833755493,
        "relative_population": 0.43969674733723774
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(N)nc(N)[nH+]c1O",
        "std_free_energy": 1.7796096801757812,
        "relative_population": 0.1135232409342248
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(=O)Nc1c([NH3+])nc(N)nc1O",
        "std_free_energy": 0.9614591002464294,
        "relative_population": 0.257278244285805
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(O)nc(N)[nH+]c1N",
        "std_free_energy": 1.2678687572479248,
        "relative_population": 0.18937866038223977
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1c(N)nc(N)nc1[O-]",
        "std_free_energy": 0.4186537563800812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]