[
  {
    "molid": "mol5386",
    "smiles": "NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)C[NH3+]",
        "std_free_energy": -10.256732940673828,
        "relative_population": 0.6051738595395361
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)CN)C(=O)CN",
        "std_free_energy": -9.829546928405762,
        "relative_population": 0.39478044527438394
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)CN)C(=O)C[NH3+]",
        "std_free_energy": -10.340705871582031,
        "relative_population": 0.30177833190137043
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": -10.816985130310059,
        "relative_population": 0.4858850174337119
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCC(=O)C(C(=O)[O-])(C(=O)CN)N(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": -9.988615036010742,
        "relative_population": 0.21221542448456115
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NCC(=O)C(C(=O)[O-])(C(=O)C[NH3+])N(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": -11.172775268554688,
        "relative_population": 0.57560764937647
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NCC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": -10.86782455444336,
        "relative_population": 0.4243147650489457
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": -10.37824535369873,
        "relative_population": 0.999844315480651
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)O)(C(=O)C[NH3+])C(=O)C[NH3+]",
        "std_free_energy": 1.3385229110717773,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)CN",
        "std_free_energy": -6.924027919769287,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.05,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]