[
  {
    "molid": "mol13695",
    "smiles": "C=C(C)C(=O)OCCNCCCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(C)C(=O)OCCNCCCC",
        "std_free_energy": -2.4675862789154053,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(C)C(=O)OCC[NH2+]CCCC",
        "std_free_energy": -8.17838191986084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]