[
  {
    "molid": "mol15192",
    "smiles": "CC(=O)C1(c2cccc(O)c2)CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C1(c2cccc(O)c2)CCN(C)CC1",
        "std_free_energy": -3.1844186782836914,
        "relative_population": 0.5088792644211031
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1",
        "std_free_energy": -3.148897886276245,
        "relative_population": 0.4911207355788969
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1",
        "std_free_energy": -9.119579315185547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6099997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]