[
  {
    "molid": "mol16950",
    "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccco3)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccco3)ccnc2c1",
        "std_free_energy": -2.0642173290252686,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1",
        "std_free_energy": -7.520279407501221,
        "relative_population": 0.31521583297198874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1",
        "std_free_energy": -7.520195484161377,
        "relative_population": 0.3151893801165356
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1",
        "std_free_energy": -7.679429054260254,
        "relative_population": 0.3695947869114757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]