[
  {
    "molid": "mol4083",
    "smiles": "CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N",
        "std_free_energy": -6.859223365783691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+]c1nc(OCC)nc(C(=O)OCC)c1N",
        "std_free_energy": 4.528573036193848,
        "relative_population": 0.21173145783876343
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1[NH3+]",
        "std_free_energy": 4.1834716796875,
        "relative_population": 0.29899298749376
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(OCC)[nH+]c(C(=O)OCC)c1N",
        "std_free_energy": 4.205435752868652,
        "relative_population": 0.292497478679723
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1[nH+]c(OCC)nc(C(=O)OCC)c1N",
        "std_free_energy": 4.601815223693848,
        "relative_population": 0.19677807598775354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]