[
  {
    "molid": "mol29585",
    "smiles": "NC1=Nc2c(ncn2COCCO)CN1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+]c2c(ncn2COCCO)CN1",
        "std_free_energy": -5.104153633117676,
        "relative_population": 0.6173176282974847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=Nc2c([nH+]cn2COCCO)CN1",
        "std_free_energy": -4.589555263519287,
        "relative_population": 0.36899582015869375
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC1=[NH+]c2c([nH+]cn2COCCO)CN1",
        "std_free_energy": 10.6198091506958,
        "relative_population": 0.9042513482090941
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC1=Nc2c([nH+]cn2COCC[OH2+])CN1",
        "std_free_energy": 12.865631103515625,
        "relative_population": 0.09570642269244693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]