[
  {
    "molid": "mol11977",
    "smiles": "NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O",
        "std_free_energy": -6.847373962402344,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C([NH-])=O",
        "std_free_energy": 10.139724731445312,
        "relative_population": 0.12713969519958987
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O",
        "std_free_energy": 9.740138053894043,
        "relative_population": 0.1895917586226706
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C([NH-])=O",
        "std_free_energy": 8.458123207092285,
        "relative_population": 0.6832685461777396
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O",
        "std_free_energy": -1.7387356758117676,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O",
        "std_free_energy": 9.206963539123535,
        "relative_population": 0.10625243040478267
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C([NH-])=O",
        "std_free_energy": 8.968679428100586,
        "relative_population": 0.13484173979753217
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O",
        "std_free_energy": 7.744348526000977,
        "relative_population": 0.4587166481123457
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "NC(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O",
        "std_free_energy": 8.168368339538574,
        "relative_population": 0.3001891816853394
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.21,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]