[
  {
    "molid": "mol19110",
    "smiles": "Cc1cc(NCc2ccccc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(NCc2ccccc2)nc(N)n1",
        "std_free_energy": -4.8711652755737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(NCc2ccccc2)nc(N)[nH+]1",
        "std_free_energy": -7.206303119659424,
        "relative_population": 0.3161019825275316
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(NCc2ccccc2)nc([NH3+])n1",
        "std_free_energy": -7.055521011352539,
        "relative_population": 0.27185879153726406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]Cc2ccccc2)nc(N)n1",
        "std_free_energy": -7.181519031524658,
        "relative_population": 0.30836396902350305
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(NCc2ccccc2)[nH+]c(N)n1",
        "std_free_energy": -6.091501712799072,
        "relative_population": 0.10367525691170126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]