[
  {
    "molid": "mol29928",
    "smiles": "CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": -5.526967525482178,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": -7.019833087921143,
        "relative_population": 0.9753170793944641
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]