[
  {
    "molid": "mol25520",
    "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[CH2-][n+]1c[nH]cc1C[C@H]1COC(=O)[C@H]1CC",
        "std_free_energy": 4.509541034698486,
        "relative_population": 0.08889399024863409
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n-]c[n+]1C",
        "std_free_energy": 2.182326316833496,
        "relative_population": 0.9111060097513659
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C",
        "std_free_energy": -6.634756565093994,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]