[
  {
    "molid": "mol21805",
    "smiles": "CC(=O)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@@]12C",
        "std_free_energy": -1.7692077159881592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@@]4(C)[C@@H]3CC[C@@]12C",
        "std_free_energy": -8.6217679977417,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]