[
  {
    "molid": "mol8545",
    "smiles": "NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O",
        "std_free_energy": -5.297163009643555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)C[NH3+]",
        "std_free_energy": -7.666900634765625,
        "relative_population": 0.6626905260811821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O",
        "std_free_energy": -6.991593360900879,
        "relative_population": 0.33730947391881794
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)C[NH3+]",
        "std_free_energy": -7.713411331176758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]