[
  {
    "molid": "mol22986",
    "smiles": "COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1",
        "std_free_energy": 0.9326074719429016,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(C(=O)O)c(C(=O)[O-])c1",
        "std_free_energy": -8.601858139038086,
        "relative_population": 0.4705786043050349
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(C(=O)[O-])c(C(=O)O)c1",
        "std_free_energy": -8.719679832458496,
        "relative_population": 0.5294213956949652
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1",
        "std_free_energy": -13.211695671081543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]