[
  {
    "molid": "mol8821",
    "smiles": "CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": -5.091378211975098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@@H]([NH3+])C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": -7.28762674331665,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@H](N)C(=O)NNC(=O)C[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 3.7032527923583984,
        "relative_population": 0.11096987410083559
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)[C@@H](N)C(=O)N[N-]C(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 2.3613481521606445,
        "relative_population": 0.4246067303484913
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)[C@@H](N)C(=O)[N-]NC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 2.271714925765991,
        "relative_population": 0.46442339555067313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]