[
  {
    "molid": "mol31969",
    "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.4574191570281982,
        "relative_population": 0.18895494666581122
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.3681979179382324,
        "relative_population": 0.17282635638645014
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.674386978149414,
        "relative_population": 0.6380881438679377
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.1762690544128418,
        "relative_population": 0.8078457943526028
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.2623369097709656,
        "relative_population": 0.19166809946097602
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]