[
  {
    "molid": "mol16472",
    "smiles": "CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1",
        "std_free_energy": -6.838598728179932,
        "relative_population": 0.05696482363037219
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -7.524349689483643,
        "relative_population": 0.11309010714837539
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -9.340926170349121,
        "relative_population": 0.6955906843988338
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -4.032087326049805,
        "relative_population": 0.06845064080139364
      },
      {
        "id": "3_13",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1",
        "std_free_energy": -6.090640068054199,
        "relative_population": 0.5362849566228896
      },
      {
        "id": "3_17",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1",
        "std_free_energy": -5.641453742980957,
        "relative_population": 0.34222873531672315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]