[
  {
    "molid": "mol16476",
    "smiles": "CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1",
        "std_free_energy": -6.149256706237793,
        "relative_population": 0.05246219923245903
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -6.9544782638549805,
        "relative_population": 0.1173680182416385
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -8.751182556152344,
        "relative_population": 0.7076989175563708
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -2.3852920532226562,
        "relative_population": 0.06101098166975243
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1",
        "std_free_energy": -4.555164813995361,
        "relative_population": 0.5342835209206053
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1",
        "std_free_energy": -3.870612621307373,
        "relative_population": 0.2694477363731348
      },
      {
        "id": "3_19",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -2.871694803237915,
        "relative_population": 0.09923161125350106
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.77,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]