[
  {
    "molid": "mol28090",
    "smiles": "CN(C)C(=Nc1ccc(Cl)cn1)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=Nc1ccc(Cl)cn1)N(C)C",
        "std_free_energy": -2.1643452644348145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=Nc1ccc(Cl)c[nH+]1)N(C)C",
        "std_free_energy": -7.224940299987793,
        "relative_population": 0.11934808630114215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=[NH+]c1ccc(Cl)cn1)N(C)C",
        "std_free_energy": -9.22355842590332,
        "relative_population": 0.8806519136988578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]