[
  {
    "molid": "mol19635",
    "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1",
        "std_free_energy": -5.364963054656982,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1",
        "std_free_energy": -7.436697006225586,
        "relative_population": 0.9091218101696732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]