[
  {
    "molid": "mol4727",
    "smiles": "Cc1nc2ncnc(N)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ncnc(N)c2nc1C",
        "std_free_energy": -7.595464706420898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc[nH+]c(N)c2nc1C",
        "std_free_energy": -0.35786333680152893,
        "relative_population": 0.16182199923474438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ncnc(N)c2[nH+]c1C",
        "std_free_energy": -0.571469783782959,
        "relative_population": 0.2003575274682736
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2ncnc([NH3+])c2nc1C",
        "std_free_energy": -0.30839306116104126,
        "relative_population": 0.15401140919411999
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]cnc(N)c2nc1C",
        "std_free_energy": -0.7345800399780273,
        "relative_population": 0.23585416383459884
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2c(N)ncnc2[nH+]c1C",
        "std_free_energy": -0.7846132516860962,
        "relative_population": 0.24795490026826328
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]