[
  {
    "molid": "mol25851",
    "smiles": "COCNc1nc(N(COC)COC)nc(N(COC)COC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCNc1nc(N(COC)COC)nc(N(COC)COC)n1",
        "std_free_energy": -6.364498138427734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[NH2+]c1nc(N(COC)COC)nc(N(COC)COC)n1",
        "std_free_energy": -0.5533562898635864,
        "relative_population": 0.2643164111469222
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCNc1nc(N(COC)COC)nc(N(COC)COC)[nH+]1",
        "std_free_energy": -0.38976728916168213,
        "relative_population": 0.2244286662845783
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCNc1nc(N(COC)COC)nc([NH+](COC)COC)n1",
        "std_free_energy": -0.7058918476104736,
        "relative_population": 0.3078714945133274
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCNc1nc(N(COC)COC)[nH+]c(N(COC)COC)n1",
        "std_free_energy": -0.2913023829460144,
        "relative_population": 0.20338342805517204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]