[
  {
    "molid": "mol21820",
    "smiles": "CCC(=O)OC1(c2ccccc2)CCN(C)CC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C",
        "std_free_energy": -2.997941732406616,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C",
        "std_free_energy": -8.113224029541016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 8.6599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]