[
  {
    "molid": "mol12284",
    "smiles": "CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1",
        "std_free_energy": -6.897116661071777,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N(c1c(C)cccc1C)[NH+]1CCN(C(=O)OCc2ccccc2)CC1",
        "std_free_energy": 1.965433955192566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]