[
  {
    "molid": "mol2",
    "smiles": "NC(Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -12.7623872756958,
        "relative_population": 0.9999913740903468
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -2.8068325519561768,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -4.967803001403809,
        "relative_population": 0.3156360005759243
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -5.7409210205078125,
        "relative_population": 0.6838288532973485
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 2.646094799041748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.22999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.97000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.4300003051758,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.98999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]