[
  {
    "molid": "mol19638",
    "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1",
        "std_free_energy": -5.374671459197998,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCN(c2ccccc2)CC1",
        "std_free_energy": -7.5719709396362305,
        "relative_population": 0.9182261287931199
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]