[
  {
    "molid": "mol20750",
    "smiles": "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1",
        "std_free_energy": -3.42387056350708,
        "relative_population": 0.30752532410274086
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2cccc([O-])c2)CC1",
        "std_free_energy": -4.23391056060791,
        "relative_population": 0.6913162822499026
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc([O-])c2)CC1",
        "std_free_energy": 2.0255441665649414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]