[
  {
    "molid": "mol29878",
    "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1",
        "std_free_energy": -5.513029098510742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2[NH+](C)C1",
        "std_free_energy": -7.6976470947265625,
        "relative_population": 0.9467193088579122
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]