[
  {
    "molid": "mol19111",
    "smiles": "COc1cc(NCc2ccccc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NCc2ccccc2)nc(N)n1",
        "std_free_energy": -6.479413986206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NCc2ccccc2)[nH+]c(N)n1",
        "std_free_energy": -2.420915126800537,
        "relative_population": 0.19387912608800703
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NCc2ccccc2)nc([NH3+])n1",
        "std_free_energy": -2.6973328590393066,
        "relative_population": 0.25560994641083495
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NCc2ccccc2)nc(N)[nH+]1",
        "std_free_energy": -2.4482176303863525,
        "relative_population": 0.19924543511392237
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc([NH2+]Cc2ccccc2)nc(N)n1",
        "std_free_energy": -3.0152225494384766,
        "relative_population": 0.35126549238723564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]