[
  {
    "molid": "mol6328",
    "smiles": "C1COC(CNCCNC2CCCO2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CO[C@@H](CNCCN[C@@H]2CCCO2)C1",
        "std_free_energy": -2.5132689476013184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CO[C@@H](CNCC[NH2+][C@@H]2CCCO2)C1",
        "std_free_energy": -6.816741466522217,
        "relative_population": 0.38247418885124324
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CO[C@@H](C[NH2+]CCN[C@@H]2CCCO2)C1",
        "std_free_energy": -7.295801162719727,
        "relative_population": 0.6175258111487568
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CO[C@@H](C[NH2+]CC[NH2+][C@@H]2CCCO2)C1",
        "std_free_energy": -6.220227241516113,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]