[
  {
    "molid": "mol4278",
    "smiles": "COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC",
        "std_free_energy": -6.250537872314453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(Nc1nc(NC(OC)OC)[nH+]c(NC(OC)OC)n1)OC",
        "std_free_energy": 1.4475687742233276,
        "relative_population": 0.4572966189951907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(Nc1nc(NC(OC)OC)nc([NH2+]C(OC)OC)n1)OC",
        "std_free_energy": 1.2763381004333496,
        "relative_population": 0.5427033810048092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]