[
  {
    "molid": "mol20867",
    "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C",
        "std_free_energy": -6.579545021057129,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C#C[C@]1([O-])CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C",
        "std_free_energy": 7.967517375946045,
        "relative_population": 0.0564936928624585
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)[CH-]4)[C@H]3CC[C@@]21C",
        "std_free_energy": 5.193838596343994,
        "relative_population": 0.9048849248655098
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]