[
  {
    "molid": "mol37827",
    "smiles": "CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1",
        "std_free_energy": -5.196077346801758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1",
        "std_free_energy": -7.678003311157227,
        "relative_population": 0.5411468092835371
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1",
        "std_free_energy": -7.411125659942627,
        "relative_population": 0.41439223686323345
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]