[
  {
    "molid": "mol4432",
    "smiles": "COc1cc(NCCCCCNC(C)C)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NCCCCCNC(C)C)c2ncccc2c1",
        "std_free_energy": -0.2340312898159027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NCCCCC[NH2+]C(C)C)c2ncccc2c1",
        "std_free_energy": -9.827825546264648,
        "relative_population": 0.9576597765133711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]