[
  {
    "molid": "mol5976",
    "smiles": "Nc1ccc(C(=O)O)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)[O-])ccc1[NH3+]",
        "std_free_energy": -5.007148265838623,
        "relative_population": 0.28486488039246577
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)[O-])cc1[NH3+]",
        "std_free_energy": -5.553779125213623,
        "relative_population": 0.4920822234363559
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)O)cc1N",
        "std_free_energy": -4.762542247772217,
        "relative_population": 0.22305289617117835
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(C(=O)O)cc1[NH3+]",
        "std_free_energy": 1.6996506452560425,
        "relative_population": 0.6491698241543055
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(C(=O)O)ccc1[NH3+]",
        "std_free_energy": 2.3177521228790283,
        "relative_population": 0.349880922564589
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(C(=O)O)cc1[NH3+]",
        "std_free_energy": 11.527910232543945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[O-])cc1N",
        "std_free_energy": -8.882257461547852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.5699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.25999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]