[
  {
    "molid": "mol32687",
    "smiles": "CC1C(=O)OC2C1CCC1(C)C3CC(=NO)C(C)C21OC(c1ccccc1)=N3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C",
        "std_free_energy": -6.1195478439331055,
        "relative_population": 0.9992345749544679
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C(=[NH+]O)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C",
        "std_free_energy": -0.5592620968818665,
        "relative_population": 0.31581931375475364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=[OH+])[C@H](C)[C@@H]1CC[C@@]23C",
        "std_free_energy": 0.8594570159912109,
        "relative_population": 0.07643579789461924
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1C(=NO)C[C@H]2[NH+]=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C",
        "std_free_energy": -1.213847041130066,
        "relative_population": 0.6077448883506271
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6750002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]