[
  {
    "molid": "mol7820",
    "smiles": "C1CN[C@@H]2CCCN[C@H]2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CN[C@@H]2CCCN[C@H]2C1",
        "std_free_energy": 1.245912790298462,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CN[C@@H]2CCC[NH2+][C@H]2C1",
        "std_free_energy": -8.167061805725098,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1C[NH2+][C@@H]2CCC[NH2+][C@H]2C1",
        "std_free_energy": -9.358711242675781,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]