[
  {
    "molid": "mol19859",
    "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1",
        "std_free_energy": -3.9602627754211426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CC[C@H]([NH+]4CCC[C@@H]4C)C3)cc2C)n1",
        "std_free_energy": -9.611967086791992,
        "relative_population": 0.8691021925313143
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)[nH+]1",
        "std_free_energy": -6.8543572425842285,
        "relative_population": 0.05513864723375267
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(C(=O)Nc2ccc([NH+]3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1",
        "std_free_energy": -7.172065734863281,
        "relative_population": 0.07575916023493298
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]