[
  {
    "molid": "mol29703",
    "smiles": "Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1",
        "std_free_energy": -2.4412238597869873,
        "relative_population": 0.5344000466614885
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -0.92533940076828,
        "relative_population": 0.11736165674580536
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -2.0129661560058594,
        "relative_population": 0.34823829659270605
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -10.26694393157959,
        "relative_population": 0.8222526355871048
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -8.656553268432617,
        "relative_population": 0.16429392137544013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]