[
  {
    "molid": "mol8535",
    "smiles": "N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.494377136230469,
        "relative_population": 0.456294779131208
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.669373512268066,
        "relative_population": 0.5435574594646572
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.852460861206055,
        "relative_population": 0.9994050744157535
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O",
        "std_free_energy": -0.8672250509262085,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.595809936523438,
        "relative_population": 0.9999999984918783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]