[
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    "molid": "mol32379",
    "smiles": "COC(=O)C1C(O)CCC2C[n+]3ccc4c([nH]c5ccccc54)c3CC21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O",
        "std_free_energy": 3.530489921569824,
        "relative_population": 0.520971181735457
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)[C@@H]1[C@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1O",
        "std_free_energy": 3.710716724395752,
        "relative_population": 0.43505302666117435
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1O",
        "std_free_energy": 5.82024621963501,
        "relative_population": 0.6969042159490135
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)[C@@H]1[C@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1[O-]",
        "std_free_energy": 7.975008964538574,
        "relative_population": 0.0807925883596731
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1[O-]",
        "std_free_energy": 6.9628520011901855,
        "relative_population": 0.22230319569131324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]