[
  {
    "molid": "mol8163",
    "smiles": "Cc1nc2cnc(N(C)C)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(N(C)C)nc2n(C)c1=O",
        "std_free_energy": -7.627140522003174,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(N(C)C)nc2n(C)c1=O",
        "std_free_energy": 0.7445969581604004,
        "relative_population": 0.2582949125166555
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(N(C)C)nc2n(C)c1=O",
        "std_free_energy": 1.194100260734558,
        "relative_population": 0.16477793209332947
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N(C)C)[nH+]c2n(C)c1=O",
        "std_free_energy": 1.1645394563674927,
        "relative_population": 0.16972160985975576
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2cnc([NH+](C)C)nc2n(C)c1=O",
        "std_free_energy": 0.28938087821006775,
        "relative_population": 0.4072055455302593
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]