[
  {
    "molid": "mol31992",
    "smiles": "O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.385499954223633,
        "relative_population": 0.34542562114761166
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.947319507598877,
        "relative_population": 0.6058284708069654
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.48504638671875,
        "relative_population": 0.9634161892140134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]