[
  {
    "molid": "mol29576",
    "smiles": "CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2",
        "std_free_energy": -3.364647150039673,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2",
        "std_free_energy": -8.521489143371582,
        "relative_population": 0.9980253496560879
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]