[
  {
    "molid": "mol28068",
    "smiles": "Cc1ccc(N=C(N(C)C)N(C)C)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N=C(N(C)C)N(C)C)nc1",
        "std_free_energy": -1.2608141899108887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N=C(N(C)C)N(C)C)[nH+]c1",
        "std_free_energy": -8.076765060424805,
        "relative_population": 0.18678969531602638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH+]=C(N(C)C)N(C)C)nc1",
        "std_free_energy": -9.547771453857422,
        "relative_population": 0.8132103046839736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]