[
  {
    "molid": "mol30009",
    "smiles": "CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21",
    "microspecies": [
      {
        "id": "-4_14",
        "charge": -4,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21",
        "std_free_energy": 6.160462379455566,
        "relative_population": 0.22998888566138456
      },
      {
        "id": "-4_18",
        "charge": -4,
        "smiles": "C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21",
        "std_free_energy": 7.626143455505371,
        "relative_population": 0.053109186045569634
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": 7.183901786804199,
        "relative_population": 0.08264807865187793
      },
      {
        "id": "-4_31",
        "charge": -4,
        "smiles": "C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21",
        "std_free_energy": 7.62291145324707,
        "relative_population": 0.0532811127388761
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": 3.448343276977539,
        "relative_population": 0.5985870261246271
      },
      {
        "id": "-3_23",
        "charge": -3,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21",
        "std_free_energy": 4.619678497314453,
        "relative_population": 0.18553373050970426
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": -6.986327171325684,
        "relative_population": 0.5973970958773607
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": -6.565238952636719,
        "relative_population": 0.39209094906922726
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": 1.117401361465454,
        "relative_population": 0.06699288969262976
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": -1.2241367101669312,
        "relative_population": 0.696539540160605
      },
      {
        "id": "-2_23",
        "charge": -2,
        "smiles": "C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21",
        "std_free_energy": 0.6358098983764648,
        "relative_population": 0.10843793187669427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]