[
  {
    "molid": "mol166",
    "smiles": "O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F",
        "std_free_energy": -2.9619529247283936,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NC[C@@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F",
        "std_free_energy": -8.87634563446045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]