[
  {
    "molid": "mol29875",
    "smiles": "CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5",
        "std_free_energy": -2.994842767715454,
        "relative_population": 0.27242094630873775
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5",
        "std_free_energy": -3.977216958999634,
        "relative_population": 0.7275790536912623
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5",
        "std_free_energy": -8.429343223571777,
        "relative_population": 0.9979284941834344
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@@H]1O5",
        "std_free_energy": 2.743530750274658,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]