[
  {
    "molid": "mol4082",
    "smiles": "CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N",
        "std_free_energy": -7.011200904846191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1[nH+]c(N(C)C)nc(C(=O)OCC)c1N",
        "std_free_energy": 3.0945823192596436,
        "relative_population": 0.10914770404356601
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc([NH+](C)C)nc(C(=O)OCC)c1N",
        "std_free_energy": 2.1359901428222656,
        "relative_population": 0.2846596409574849
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1[NH3+]",
        "std_free_energy": 2.8476438522338867,
        "relative_population": 0.13972001327178274
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+]c1nc(N(C)C)nc(C(=O)OCC)c1N",
        "std_free_energy": 2.0133066177368164,
        "relative_population": 0.32181529064709075
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(N(C)C)[nH+]c(C(=O)OCC)c1N",
        "std_free_energy": 2.8129165172576904,
        "relative_population": 0.1446573510800755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]