[
  {
    "molid": "mol28107",
    "smiles": "CN(C)C(=Nc1cnc2ccccc2c1)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=Nc1cnc2ccccc2c1)N(C)C",
        "std_free_energy": -1.418459415435791,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=Nc1c[nH+]c2ccccc2c1)N(C)C",
        "std_free_energy": -6.582393646240234,
        "relative_population": 0.056155517392153444
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=[NH+]c1cnc2ccccc2c1)N(C)C",
        "std_free_energy": -9.404230117797852,
        "relative_population": 0.9438444826078465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]