[
  {
    "molid": "mol11741",
    "smiles": "NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -9.653434753417969,
        "relative_population": 0.2053503062430011
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -11.00650405883789,
        "relative_population": 0.7945585180069124
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -11.245924949645996,
        "relative_population": 0.9996859213154248
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -1.5846891403198242,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -8.358424186706543,
        "relative_population": 0.999999939033356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]