[
  {
    "molid": "mol24646",
    "smiles": "C1CCCC(N2CCCCNCC2)CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCCC(N2CCCCNCC2)CCC1",
        "std_free_energy": 0.005562871694564819,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CCCC(N2CCCC[NH2+]CC2)CCC1",
        "std_free_energy": -8.381295204162598,
        "relative_population": 0.5458108474552021
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CCCC([NH+]2CCCCNCC2)CCC1",
        "std_free_energy": -8.19753646850586,
        "relative_population": 0.4541891525447979
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CCCC([NH+]2CCCC[NH2+]CC2)CCC1",
        "std_free_energy": -8.559971809387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]