[
  {
    "molid": "mol22647",
    "smiles": "CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@](CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -3.005763530731201,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@](CCC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -8.766766548156738,
        "relative_population": 0.5502526677601949
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@](CCC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -8.565074920654297,
        "relative_population": 0.44974733223980506
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC[C@](CCC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -10.769756317138672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]