[
  {
    "molid": "mol30085",
    "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O",
        "std_free_energy": -1.5453200340270996,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O",
        "std_free_energy": -11.275755882263184,
        "relative_population": 0.9998936527281498
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]",
        "std_free_energy": -9.501124382019043,
        "relative_population": 0.9984690076255914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]