[
  {
    "molid": "mol4726",
    "smiles": "Cc1nc2cnc(N)nc2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(N)nc2nc1C",
        "std_free_energy": -7.8751091957092285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N)nc2[nH+]c1C",
        "std_free_energy": -1.3990752696990967,
        "relative_population": 0.22262811382690623
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)ncc2[nH+]c1C",
        "std_free_energy": -1.300635576248169,
        "relative_population": 0.2017568046945497
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N)[nH+]c2nc1C",
        "std_free_energy": -1.3329741954803467,
        "relative_population": 0.20838798489514299
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2cnc([NH3+])nc2nc1C",
        "std_free_energy": -1.3777726888656616,
        "relative_population": 0.21793571795688405
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(N)nc2nc1C",
        "std_free_energy": -0.9994724988937378,
        "relative_population": 0.14929137862651698
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]