[
  {
    "molid": "mol32661",
    "smiles": "COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314",
        "std_free_energy": -4.472992897033691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)[NH+](C)CC[C@@]314",
        "std_free_energy": -7.949613094329834,
        "relative_population": 0.9885054587641783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]