[
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    "molid": "mol15002",
    "smiles": "CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O",
        "std_free_energy": -2.7924070358276367,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O",
        "std_free_energy": 2.35955810546875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O",
        "std_free_energy": -9.44505500793457,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O",
        "std_free_energy": -1.625127911567688,
        "relative_population": 0.6571035431709392
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O",
        "std_free_energy": 0.9203425645828247,
        "relative_population": 0.05154066614066675
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)O)C1=O",
        "std_free_energy": -0.8118314743041992,
        "relative_population": 0.291355790688394
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      }
    ]
  }
]