[
  {
    "molid": "mol8540",
    "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]",
        "std_free_energy": -10.466838836669922,
        "relative_population": 0.9993136424967832
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": -1.1364130973815918,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": 11.356466293334961,
        "relative_population": 0.18394416345144798
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": 12.244368553161621,
        "relative_population": 0.07569635375377301
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(=[OH+])NCC(=O)NCC(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)O",
        "std_free_energy": 11.300522804260254,
        "relative_population": 0.19452792793930002
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": 10.298480987548828,
        "relative_population": 0.5298625100217532
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]",
        "std_free_energy": -9.483457565307617,
        "relative_population": 0.9999999708197694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]