[
  {
    "molid": "mol7222",
    "smiles": "CNc1cc(Cl)n(C)c(=N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(Cl)n(C)c(=N)n1",
        "std_free_energy": -2.8008384704589844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(Cl)n(C)c(=[NH2+])n1",
        "std_free_energy": -8.536737442016602,
        "relative_population": 0.5354817968016607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(Cl)n(C)c(=N)n1",
        "std_free_energy": -6.27680778503418,
        "relative_population": 0.055881715823872344
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(Cl)n(C)c(=N)[nH+]1",
        "std_free_energy": -8.266396522521973,
        "relative_population": 0.4086364873744669
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]