[
  {
    "molid": "mol5143",
    "smiles": "CCN(CC)CCC(C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC[C@H](C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
        "std_free_energy": -1.2135618925094604,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC[C@H](C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
        "std_free_energy": -6.892518520355225,
        "relative_population": 0.9516512884741058
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]