[
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    "molid": "mol30165",
    "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C",
        "std_free_energy": -8.30720043182373,
        "relative_population": 0.6146748865923756
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C",
        "std_free_energy": -7.840138912200928,
        "relative_population": 0.3853037440111124
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C",
        "std_free_energy": -8.844470977783203,
        "relative_population": 0.9999761175410649
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.086666667,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.923333333,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]