[
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    "molid": "mol30030",
    "smiles": "CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21",
    "microspecies": [
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": 5.247830390930176,
        "relative_population": 0.10064177792390154
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      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": 4.941396236419678,
        "relative_population": 0.13672910239252153
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        "id": "-3_21",
        "charge": -3,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21",
        "std_free_energy": 4.044632911682129,
        "relative_population": 0.335212593570407
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      {
        "id": "-3_25",
        "charge": -3,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": 4.798251628875732,
        "relative_population": 0.1577712534492372
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        "id": "-2_4",
        "charge": -2,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": 0.08624321222305298,
        "relative_population": 0.15671999997558872
      },
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        "id": "-2_11",
        "charge": -2,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": -0.6329718232154846,
        "relative_population": 0.3217181362438587
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      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": -0.4251188337802887,
        "relative_population": 0.2613401510344047
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      {
        "id": "-2_26",
        "charge": -2,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": 0.2268950343132019,
        "relative_population": 0.13615704353083008
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": -7.211508750915527,
        "relative_population": 0.6220639893988021
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21",
        "std_free_energy": -6.697381973266602,
        "relative_population": 0.3720083077353711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]