[
  {
    "molid": "mol32105",
    "smiles": "CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": -6.655643939971924,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[N-]C(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": 0.08787880837917328,
        "relative_population": 0.9002867354860441
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]