[
  {
    "molid": "mol24504",
    "smiles": "CC1CN2CCN1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CN2CCN1CC2",
        "std_free_energy": -3.4601941108703613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH+]2CCN1CC2",
        "std_free_energy": -8.538589477539062,
        "relative_population": 0.521795994568136
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1CN2CC[NH+]1CC2",
        "std_free_energy": -8.451350212097168,
        "relative_population": 0.47820400543186403
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1C[NH+]2CC[NH+]1CC2",
        "std_free_energy": -1.918947458267212,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]