[
  {
    "molid": "mol29407",
    "smiles": "O=C(O)CC[C@H](NCc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.361865997314453,
        "relative_population": 0.9974706016673336
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H](CCC(O)=[OH+])NCc1ccccc1",
        "std_free_energy": 4.2062835693359375,
        "relative_population": 0.12302004772854559
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)O",
        "std_free_energy": 2.2856173515319824,
        "relative_population": 0.839673855817202
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -13.667088508605957,
        "relative_population": 0.9973553143500162
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]