[
  {
    "molid": "mol8544",
    "smiles": "NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1",
        "std_free_energy": -6.12906551361084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1",
        "std_free_energy": -7.561605930328369,
        "relative_population": 0.659137696999398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)c[nH+]1",
        "std_free_energy": -6.902152061462402,
        "relative_population": 0.340862303000602
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)c[nH+]1",
        "std_free_energy": -5.494417190551758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]