[
  {
    "molid": "mol4131",
    "smiles": "CCOC(=O)c1nc(Cl)nc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1nc(Cl)nc(N)c1N",
        "std_free_energy": -7.017611026763916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(Cl)nc([NH3+])c1N",
        "std_free_energy": 6.253292083740234,
        "relative_population": 0.1697818386167296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(Cl)[nH+]c(N)c1N",
        "std_free_energy": 5.620307445526123,
        "relative_population": 0.3197370530773062
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c(Cl)nc(N)c1N",
        "std_free_energy": 5.60330057144165,
        "relative_population": 0.3252212835025305
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(Cl)nc(N)c1[NH3+]",
        "std_free_energy": 6.166047096252441,
        "relative_population": 0.18525982480343373
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]