[
  {
    "molid": "mol30176",
    "smiles": "CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3([O-])[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -10.125504493713379,
        "relative_population": 0.9940196983767028
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -7.547032356262207,
        "relative_population": 0.9830469640697543
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]