[
  {
    "molid": "mol25750",
    "smiles": "COCc1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1cnc(C)nc1N",
        "std_free_energy": -5.8364458084106445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1cnc(C)nc1[NH3+]",
        "std_free_energy": -2.866854667663574,
        "relative_population": 0.30324363711321517
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1c[nH+]c(C)nc1N",
        "std_free_energy": -3.0724666118621826,
        "relative_population": 0.37246702465627923
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCc1cnc(C)[nH+]c1N",
        "std_free_energy": -2.9339542388916016,
        "relative_population": 0.32428933823050565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]