[
  {
    "molid": "mol29906",
    "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2",
        "std_free_energy": -4.174554824829102,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)c1ccc2c(c1)[NH+](C[C@@H](C)N(C)C)c1ccccc1S2",
        "std_free_energy": -5.254208087921143,
        "relative_population": 0.06658329164185652
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(=O)c1ccc2c(c1)N(C[C@@H](C)[NH+](C)C)c1ccccc1S2",
        "std_free_energy": -7.89015007019043,
        "relative_population": 0.9292665806768339
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]