[
  {
    "molid": "mol8521",
    "smiles": "COC(=O)C(N)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](N)CCN",
        "std_free_energy": -2.1386780738830566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H]([NH3+])CCN",
        "std_free_energy": -5.830183029174805,
        "relative_population": 0.06147211049356225
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)[C@H](N)CC[NH3+]",
        "std_free_energy": -8.555912017822266,
        "relative_population": 0.9385278895064377
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)[C@H]([NH3+])CC[NH3+]",
        "std_free_energy": -7.9933624267578125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.74,
        "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"
      }
    ]
  }
]