[
  {
    "molid": "mol26287",
    "smiles": "CCC1=Nc2cnc(O)nc2NC1(O)CC",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC1=Nc2cnc(O)nc2[N-][C@]1(O)CC",
        "std_free_energy": 0.05153432488441467,
        "relative_population": 0.5271813323461655
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC1=Nc2cnc([O-])nc2N[C@]1(O)CC",
        "std_free_energy": 0.6419143080711365,
        "relative_population": 0.2921199747513913
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCC1=Nc2cnc(O)nc2N[C@]1([O-])CC",
        "std_free_energy": 1.1222479343414307,
        "relative_population": 0.18069869290244311
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC1=Nc2cnc(O)nc2[N-][C@]1([O-])CC",
        "std_free_energy": 8.375120162963867,
        "relative_population": 0.6479190251405891
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCC1=Nc2cnc([O-])nc2N[C@]1([O-])CC",
        "std_free_energy": 10.285629272460938,
        "relative_population": 0.0958952661049003
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCC1=Nc2cnc([O-])nc2[N-][C@]1(O)CC",
        "std_free_energy": 9.302983283996582,
        "relative_population": 0.2561857087545107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]