[
  {
    "molid": "mol16471",
    "smiles": "CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1",
    "microspecies": [
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -7.830142021179199,
        "relative_population": 0.09487967854022987
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -7.251504421234131,
        "relative_population": 0.053195401105832346
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -7.491652965545654,
        "relative_population": 0.06763465445382032
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -9.747464179992676,
        "relative_population": 0.6454396457984953
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1",
        "std_free_energy": -6.597549915313721,
        "relative_population": 0.3685920277467405
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -4.857954502105713,
        "relative_population": 0.06472160058265108
      },
      {
        "id": "3_9",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -4.921335220336914,
        "relative_population": 0.06895648969445588
      },
      {
        "id": "3_12",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -6.829928398132324,
        "relative_population": 0.4650146448314246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]