[
  {
    "molid": "mol7294",
    "smiles": "CCC(=O)Nc1c(N)nc(N)nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(=O)Nc1c(N)nc(N)nc1O",
        "std_free_energy": -7.597818851470947,
        "relative_population": 0.9999972520232356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)Nc1c(N)nc(N)[nH+]c1O",
        "std_free_energy": 1.9556689262390137,
        "relative_population": 0.1517516863385412
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(=O)Nc1c(N)nc([NH3+])nc1O",
        "std_free_energy": 0.8079428672790527,
        "relative_population": 0.47817252648891573
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCC(=O)Nc1c([NH3+])nc(N)nc1O",
        "std_free_energy": 2.226463556289673,
        "relative_population": 0.1157521089229437
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCC(=O)Nc1c(O)nc(N)[nH+]c1N",
        "std_free_energy": 1.4401741027832031,
        "relative_population": 0.254103170074151
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(=O)Nc1c(N)nc(N)nc1[O-]",
        "std_free_energy": 0.5297095775604248,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]