[
  {
    "molid": "mol17558",
    "smiles": "Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12",
        "std_free_energy": -4.2851667404174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3[nH+]c12",
        "std_free_energy": -7.658856391906738,
        "relative_population": 0.23976781165238792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2c([NH3+])c3cccc(C(=O)NCCN(C)C)c3nc12",
        "std_free_energy": -8.157418251037598,
        "relative_population": 0.3947421878190788
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3nc12",
        "std_free_energy": -8.080424308776855,
        "relative_population": 0.36549000052853314
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]