[
  {
    "molid": "mol19108",
    "smiles": "Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)n2)cc1",
        "std_free_energy": -6.850462913513184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(Oc2cc(NCc3ccccc3)[nH+]c(N)n2)cc1",
        "std_free_energy": -1.7954546213150024,
        "relative_population": 0.23029416019934223
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(Oc2cc([NH2+]Cc3ccccc3)nc(N)n2)cc1",
        "std_free_energy": -2.1891725063323975,
        "relative_population": 0.3414070068970086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)[nH+]2)cc1",
        "std_free_energy": -1.4155062437057495,
        "relative_population": 0.15749741911075765
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(Oc2cc(NCc3ccccc3)nc([NH3+])n2)cc1",
        "std_free_energy": -1.957482933998108,
        "relative_population": 0.27080141379289147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]