[
  {
    "molid": "mol4724",
    "smiles": "Cc1cnc2nc(N)nc(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2nc(N)nc(C)c2n1",
        "std_free_energy": -7.821035385131836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2nc(N)nc(C)c2[nH+]1",
        "std_free_energy": -1.8759514093399048,
        "relative_population": 0.17325609522717814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2[nH+]c(N)nc(C)c2n1",
        "std_free_energy": -1.6790317296981812,
        "relative_population": 0.14228771070582447
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2nc([NH3+])nc(C)c2n1",
        "std_free_energy": -2.3248870372772217,
        "relative_population": 0.27143058841518514
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2nc(N)nc(C)c2n1",
        "std_free_energy": -1.8762658834457397,
        "relative_population": 0.1733105883506942
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cnc2nc(N)[nH+]c(C)c2n1",
        "std_free_energy": -2.2006313800811768,
        "relative_population": 0.23971501730111808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]