[
  {
    "molid": "mol169",
    "smiles": "CN1CC(C(=O)N[C@]2(C)O[C@]3(O)C(C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -5.510673999786377,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -6.211750030517578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]