[
  {
    "molid": "mol29902",
    "smiles": "CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)([NH3+])C1",
        "std_free_energy": -8.075775146484375,
        "relative_population": 0.5786542041720336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1",
        "std_free_energy": -7.758523941040039,
        "relative_population": 0.42134579582796644
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCC[C@H](CC)C[NH+]1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1",
        "std_free_energy": -5.279323577880859,
        "relative_population": 0.08855137238854908
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)([NH3+])C1",
        "std_free_energy": -7.610775947570801,
        "relative_population": 0.9114486276114508
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]