[
  {
    "molid": "mol24445",
    "smiles": "CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1",
        "std_free_energy": -3.1664276123046875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1",
        "std_free_energy": -9.072870254516602,
        "relative_population": 0.9783179909586948
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1",
        "std_free_energy": 0.24910570681095123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]