[
  {
    "molid": "mol17496",
    "smiles": "CCc1cccc2cc(C(O)CNC(C)(C)C)oc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12",
        "std_free_energy": -2.4328713417053223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12",
        "std_free_energy": -8.890390396118164,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1cccc2cc([C-](O)CNC(C)(C)C)oc12",
        "std_free_energy": 9.06145191192627,
        "relative_population": 0.9576744422210897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.97000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]