[
  {
    "molid": "mol24395",
    "smiles": "NCCC12CC3CC(C1)CC(CCN)(C3)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2",
        "std_free_energy": 0.8412309288978577,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2",
        "std_free_energy": -7.457551956176758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]