[
  {
    "molid": "mol21027",
    "smiles": "CN1CCN(C)C(c2nc(N)no2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C)[C@H](c2nc(N)no2)C1",
        "std_free_energy": -5.947985649108887,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](C)C[C@H]1c1nc(N)no1",
        "std_free_energy": -7.777834892272949,
        "relative_population": 0.6899065180567534
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](C)[C@H](c2nc(N)no2)C1",
        "std_free_energy": -6.914733409881592,
        "relative_population": 0.29103822762260545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]