[
  {
    "molid": "mol7215",
    "smiles": "CNc1ncc(C(N)=O)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(C(N)=O)c(C)n1",
        "std_free_energy": -7.684098243713379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc(C(N)=O)c(C)[nH+]1",
        "std_free_energy": -0.8064451217651367,
        "relative_population": 0.3610658141440716
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)c(C(N)=O)c[nH+]1",
        "std_free_energy": -0.18513530492782593,
        "relative_population": 0.1939791027596127
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(C(N)=O)c(C)n1",
        "std_free_energy": -1.0153582096099854,
        "relative_population": 0.44495508309631576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]