[
  {
    "molid": "mol17067",
    "smiles": "Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1",
        "std_free_energy": -5.372042179107666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -3.980733633041382,
        "relative_population": 0.07346380280893341
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C3([NH+]4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1",
        "std_free_energy": -3.988016128540039,
        "relative_population": 0.07400075542662123
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C3(N4CC[NH+](C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1",
        "std_free_energy": -6.432155609130859,
        "relative_population": 0.8525354417644454
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]