[
  {
    "molid": "mol31942",
    "smiles": "O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccn1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.1827392578125,
        "relative_population": 0.09751495826645173
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.7220897674560547,
        "relative_population": 0.16722768950012898
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccn1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.163875579833984,
        "relative_population": 0.7070787928087919
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.4801276922225952,
        "relative_population": 0.8865465786827068
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.5884281396865845,
        "relative_population": 0.1120312482317066
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]