[
  {
    "molid": "mol16479",
    "smiles": "CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -7.450875282287598,
        "relative_population": 0.08248000417628784
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -7.146571636199951,
        "relative_population": 0.06084029062509445
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -9.704681396484375,
        "relative_population": 0.7855326357237169
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "C[NH+]1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -2.2057785987854004,
        "relative_population": 0.061952241511885525
      },
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -2.057344913482666,
        "relative_population": 0.0534063741375784
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -4.22387170791626,
        "relative_population": 0.4661264266474192
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -2.3668277263641357,
        "relative_population": 0.07277794220460052
      },
      {
        "id": "3_16",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1",
        "std_free_energy": -3.9101076126098633,
        "relative_population": 0.3405945625733521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]