[
  {
    "molid": "mol5319",
    "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -12.480022430419922,
        "relative_population": 0.8044111174328549
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.064114570617676,
        "relative_population": 0.19523473791530077
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -13.555014610290527,
        "relative_population": 0.9988479489317337
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -7.01046085357666,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 5.150575160980225,
        "relative_population": 0.9968180165890572
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[N-]=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 13.699281692504883,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -5.028748035430908,
        "relative_population": 0.6766422192479037
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -4.25385856628418,
        "relative_population": 0.3117660866582561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]