[
  {
    "molid": "mol7227",
    "smiles": "CNc1cc(Cl)nc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(Cl)nc(N(C)C)n1",
        "std_free_energy": -7.43781042098999,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(Cl)nc(N(C)C)n1",
        "std_free_energy": 0.37567293643951416,
        "relative_population": 0.1901098731323833
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc(N(C)C)[nH+]1",
        "std_free_energy": 0.7784234881401062,
        "relative_population": 0.12708442545549917
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(Cl)[nH+]c(N(C)C)n1",
        "std_free_energy": 0.21987660229206085,
        "relative_population": 0.22216015013895052
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc([NH+](C)C)n1",
        "std_free_energy": -0.509353756904602,
        "relative_population": 0.46064555127316714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]