[
  {
    "molid": "mol7827",
    "smiles": "C1CNC2CNCCC2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CN[C@@H]2CNCC[C@H]2C1",
        "std_free_energy": 1.0085866451263428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1C[NH2+][C@@H]2CNCC[C@H]2C1",
        "std_free_energy": -8.329943656921387,
        "relative_population": 0.565237107872906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CN[C@@H]2C[NH2+]CC[C@H]2C1",
        "std_free_energy": -8.067499160766602,
        "relative_population": 0.43476289212709396
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1C[NH2+][C@@H]2C[NH2+]CC[C@H]2C1",
        "std_free_energy": -9.657618522644043,
        "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": 7.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]