[
  {
    "molid": "mol25949",
    "smiles": "Cn1nnc(-c2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2ccc(Cl)cc2)n1",
        "std_free_energy": -6.244430065155029,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2ccc(Cl)cc2)n1",
        "std_free_energy": 10.764759063720703,
        "relative_population": 0.17516907314160057
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc(-c2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": 11.567082405090332,
        "relative_population": 0.07852588364377547
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccc(Cl)cc2)n[nH+]1",
        "std_free_energy": 9.315376281738281,
        "relative_population": 0.7463050432146239
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]