[
  {
    "molid": "mol8542",
    "smiles": "O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]",
        "std_free_energy": -10.35575008392334,
        "relative_population": 0.99914099403979
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": -1.4252485036849976,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(CCNC(=[OH+])OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": 11.744903564453125,
        "relative_population": 0.7256539152417377
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C(NCCC(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O)OCc1ccccc1",
        "std_free_energy": 12.843486785888672,
        "relative_population": 0.24189166943313636
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]",
        "std_free_energy": -9.28579330444336,
        "relative_population": 0.9999999801092925
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.964,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]