[
  {
    "molid": "mol37418",
    "smiles": "COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
        "std_free_energy": -6.449057579040527,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
        "std_free_energy": 3.602290630340576,
        "relative_population": 0.7891668268225981
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 4.981478214263916,
        "relative_population": 0.1986988089667781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]