[
  {
    "molid": "mol8555",
    "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1",
        "std_free_energy": -5.124756813049316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1",
        "std_free_energy": -6.887970447540283,
        "relative_population": 0.6684408828870303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1",
        "std_free_energy": -6.18682861328125,
        "relative_population": 0.3315591171129698
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1",
        "std_free_energy": -5.222496032714844,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[n-]cn1",
        "std_free_energy": 9.438552856445312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]