[
  {
    "molid": "mol37419",
    "smiles": "NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
        "std_free_energy": -6.789324760437012,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 5.496273994445801,
        "relative_population": 0.1800465086772936
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH-]C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
        "std_free_energy": 6.120382308959961,
        "relative_population": 0.09645792322900544
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1",
        "std_free_energy": 4.118488311767578,
        "relative_population": 0.714084199412024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]