[
  {
    "molid": "mol27975",
    "smiles": "c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1",
        "std_free_energy": -4.745530128479004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1",
        "std_free_energy": -4.959455490112305,
        "relative_population": 0.8693212704999632
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1",
        "std_free_energy": -3.0644845962524414,
        "relative_population": 0.13067872950003676
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C(=[NH+]Cc2cccc[nH+]2)c2ccccc2)cc1",
        "std_free_energy": 5.08101749420166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]