[
  {
    "molid": "mol18317",
    "smiles": "Nc1c2ccccc2nc2c(C(=O)NCCc3ccccn3)cccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2c(C(=O)NCCc3cccc[nH+]3)cccc12",
        "std_free_energy": -7.650413513183594,
        "relative_population": 0.13805859619340977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c(C(=O)NCCc3ccccn3)cccc12",
        "std_free_energy": -8.959543228149414,
        "relative_population": 0.5112240356735938
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c(C(=O)NCCc3ccccn3)cccc12",
        "std_free_energy": -8.58271598815918,
        "relative_population": 0.3507173681329964
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1c2ccccc2[nH+]c2c(C(=O)NCCc3cccc[nH+]3)cccc12",
        "std_free_energy": -5.609289646148682,
        "relative_population": 0.9983660322881235
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]