[
  {
    "molid": "mol7228",
    "smiles": "CNc1nc(Cl)cc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(Cl)cc(N(C)C)n1",
        "std_free_energy": -7.534684181213379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(Cl)cc(N(C)C)n1",
        "std_free_energy": -0.35920238494873047,
        "relative_population": 0.4369030606454241
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(Cl)cc(N(C)C)[nH+]1",
        "std_free_energy": 0.9299498200416565,
        "relative_population": 0.12036865233529287
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(Cl)cc([NH+](C)C)n1",
        "std_free_energy": 0.18368791043758392,
        "relative_population": 0.25386967528522625
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)cc(Cl)[nH+]1",
        "std_free_energy": 0.4795103073120117,
        "relative_population": 0.18885861173405677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]