[
  {
    "molid": "mol7262",
    "smiles": "CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.021801948547363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1nc(N)nc([NH3+])c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.749022483825684,
        "relative_population": 0.2630163888073509
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1nc([NH3+])nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.850250720977783,
        "relative_population": 0.29103530482791573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCc1[nH+]c(N)nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -6.0229034423828125,
        "relative_population": 0.34588187106298923
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCc1nc(N)[nH+]c(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -4.78264045715332,
        "relative_population": 0.10006643530174412
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]