[
  {
    "molid": "mol30017",
    "smiles": "CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32",
        "std_free_energy": -4.067615032196045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3[C@H](C[C@H]21)C[NH+]4C",
        "std_free_energy": -6.304468154907227,
        "relative_population": 0.13285268901491448
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)C[NH+]3C)c3cccc1c32",
        "std_free_energy": -8.17624568939209,
        "relative_population": 0.8635211990855144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]