[
  {
    "molid": "mol7268",
    "smiles": "CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.271440029144287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.887989521026611,
        "relative_population": 0.4773333974781164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.858538627624512,
        "relative_population": 0.17050494510168154
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.166643142700195,
        "relative_population": 0.23203049683623342
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.508358478546143,
        "relative_population": 0.12013116058396865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]