[
  {
    "molid": "mol5960",
    "smiles": "CC1CCCCC1CNCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCCC[C@H]1CNCCN",
        "std_free_energy": 0.04360496997833252,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CCCC[C@H]1C[NH2+]CCN",
        "std_free_energy": -8.170690536499023,
        "relative_population": 0.7515998198263053
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1CCCC[C@H]1CNCC[NH3+]",
        "std_free_energy": -7.063527584075928,
        "relative_population": 0.24840018017369472
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1CCCC[C@H]1C[NH2+]CC[NH3+]",
        "std_free_energy": -9.591532707214355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]