[
  {
    "molid": "mol5485",
    "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.392484664916992,
        "relative_population": 0.9999352152043653
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.1178817749023438,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 0.20765945315361023,
        "relative_population": 0.6212039531896179
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": 0.7432020902633667,
        "relative_population": 0.3636227095785825
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 10.398653984069824,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -7.04136848449707,
        "relative_population": 0.7550511810344563
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -5.545011520385742,
        "relative_population": 0.16908956962242763
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -4.735690593719482,
        "relative_population": 0.07527195678778606
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]