[
  {
    "molid": "mol29695",
    "smiles": "CCCC(C)CNCCc1cccc2c1CC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@H](C)CNCCc1cccc2c1CC(=O)N2",
        "std_free_energy": -2.9668989181518555,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[C@H](C)C[NH2+]CCc1cccc2c1CC(=O)N2",
        "std_free_energy": -9.387060165405273,
        "relative_population": 0.9964296707701814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]