[
  {
    "molid": "mol16475",
    "smiles": "CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1",
    "microspecies": [
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -7.305716037750244,
        "relative_population": 0.06452758299365918
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -9.717754364013672,
        "relative_population": 0.7199135259603703
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -7.227840423583984,
        "relative_population": 0.05969314331960888
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -3.7413077354431152,
        "relative_population": 0.10503614753486049
      },
      {
        "id": "3_9",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1",
        "std_free_energy": -5.453409671783447,
        "relative_population": 0.5819627774938242
      },
      {
        "id": "3_11",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -3.2520270347595215,
        "relative_population": 0.06439421838605212
      },
      {
        "id": "3_16",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -4.4479875564575195,
        "relative_population": 0.21293445048914458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.68,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]