[
  {
    "molid": "mol22645",
    "smiles": "C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21",
        "std_free_energy": -8.389952659606934,
        "relative_population": 0.6025992039727609
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21",
        "std_free_energy": -7.9736456871032715,
        "relative_population": 0.3974007960272392
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21",
        "std_free_energy": -9.57828426361084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]