[
  {
    "molid": "mol3103",
    "smiles": "CC(O)CNCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)CNCCN",
        "std_free_energy": -1.4586536884307861,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](O)CNCC[NH3+]",
        "std_free_energy": -8.169354438781738,
        "relative_population": 0.5548478470552721
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](O)C[NH2+]CCN",
        "std_free_energy": -7.9490766525268555,
        "relative_population": 0.4451521529447279
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H](O)C[NH2+]CC[NH3+]",
        "std_free_energy": -9.471010208129883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8599997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]