[
  {
    "molid": "mol18175",
    "smiles": "CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1",
        "std_free_energy": -6.260482311248779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2noc(C[NH+](C)C)n2)c2ccccc21",
        "std_free_energy": -7.814585208892822,
        "relative_population": 0.9939928454377323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]