[
  {
    "molid": "mol11370",
    "smiles": "NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)[O-]",
        "std_free_energy": -7.647423267364502,
        "relative_population": 0.7006063422071005
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)O",
        "std_free_energy": -6.79644250869751,
        "relative_population": 0.29915606824627977
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O",
        "std_free_energy": 0.6240538358688354,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -15.105144500732422,
        "relative_population": 0.9997004465836401
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -8.345246315002441,
        "relative_population": 0.9621058110005567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]