[
  {
    "molid": "mol9405",
    "smiles": "Cc1nnc(N)n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(N)n(C)c1=O",
        "std_free_energy": -7.1209821701049805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc([NH3+])n(C)c1=O",
        "std_free_energy": 1.0261588096618652,
        "relative_population": 0.27127691678644
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(N)n(C)c1=O",
        "std_free_energy": 0.596321702003479,
        "relative_population": 0.41695455705877144
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]nc(N)n(C)c1=O",
        "std_free_energy": 0.8870379328727722,
        "relative_population": 0.3117685261547885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]