[
  {
    "molid": "mol14951",
    "smiles": "CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1",
        "std_free_energy": -3.0775949954986572,
        "relative_population": 0.4588514518416568
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1",
        "std_free_energy": -3.2425622940063477,
        "relative_population": 0.5411485481583432
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1",
        "std_free_energy": -9.239851951599121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]