[
  {
    "molid": "mol12257",
    "smiles": "CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -9.993542671203613,
        "relative_population": 0.9983577535270562
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)O",
        "std_free_energy": -1.5388448238372803,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.048749923706055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]