[
  {
    "molid": "mol8502",
    "smiles": "O=C(O)C[C@H](NCc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)O",
        "std_free_energy": -6.347501754760742,
        "relative_population": 0.09310088560082769
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.623592376708984,
        "relative_population": 0.9066661661190657
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)O",
        "std_free_energy": 3.117992877960205,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -14.144461631774902,
        "relative_population": 0.9977592209554712
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](NCc1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.007560729980469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]