[
  {
    "molid": "mol30060",
    "smiles": "CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C",
        "std_free_energy": -5.231906414031982,
        "relative_population": 0.9244253371991296
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C",
        "std_free_energy": -2.7278552055358887,
        "relative_population": 0.07557466280087041
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C",
        "std_free_energy": -6.833734512329102,
        "relative_population": 0.9918401920720614
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]