[
  {
    "molid": "mol8030",
    "smiles": "CC(=O)Nc1ncc2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ncc2ncc(O)nc2n1",
        "std_free_energy": -5.991344928741455,
        "relative_population": 0.9999175750924008
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncc2ncc(O)nc2[nH+]1",
        "std_free_energy": 5.402020454406738,
        "relative_population": 0.22035393641106507
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nc(O)cnc2c[nH+]1",
        "std_free_energy": 4.3661298751831055,
        "relative_population": 0.6208724303784993
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncc2[nH+]cc(O)nc2n1",
        "std_free_energy": 6.0642523765563965,
        "relative_population": 0.11363631543612344
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1ncc2ncc([O-])nc2n1",
        "std_free_energy": -4.365787506103516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]