[
  {
    "molid": "mol34554",
    "smiles": "c1ccc(CN2CC3CC(C2)CN(Cc2ccccn2)C3)nc1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C[NH+]2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)nc1",
        "std_free_energy": -0.4295312166213989,
        "relative_population": 0.927522552296896
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1ccc(CN2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)[nH+]c1",
        "std_free_energy": 2.1197104454040527,
        "relative_population": 0.07247744770310399
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc(C[NH+]2C[C@H]3C[NH+](Cc4cccc[nH+]4)C[C@@H](C2)C3)[nH+]c1",
        "std_free_energy": 4.768198013305664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.699999988079071,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]