[
  {
    "molid": "mol19829",
    "smiles": "CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": -7.094539642333984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 2.526921510696411,
        "relative_population": 0.139569683885429
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 1.4267741441726685,
        "relative_population": 0.4193522962383793
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 1.3762637376785278,
        "relative_population": 0.44107801987619166
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 2.456834316253662,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]