[
  {
    "molid": "mol5218",
    "smiles": "COC(=O)C12CCC(CC(O)C1)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@]12CC[C@H](C[C@H](O)C1)N2C",
        "std_free_energy": -4.583583831787109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@]12CC[C@H](C[C@H](O)C1)[NH+]2C",
        "std_free_energy": -7.171263217926025,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]