[
  {
    "molid": "mol27979",
    "smiles": "c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1",
        "std_free_energy": -3.253207206726074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C(=NCCc2cccc[nH+]2)c2ccccc2)cc1",
        "std_free_energy": -4.518782138824463,
        "relative_population": 0.08634457755532361
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(=[NH+]CCc2ccccn2)c2ccccc2)cc1",
        "std_free_energy": -6.877889633178711,
        "relative_population": 0.9136554224446765
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C(=[NH+]CCc2cccc[nH+]2)c2ccccc2)cc1",
        "std_free_energy": 1.709671974182129,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]