[
  {
    "molid": "mol26210",
    "smiles": "C[C@]1(O)NC=Nc2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(O)NC=Nc2nccnc21",
        "std_free_energy": -7.889589786529541,
        "relative_population": 0.9999975941890009
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(O)NC=Nc2ncc[nH+]c21",
        "std_free_energy": 1.6616638898849487,
        "relative_population": 0.36437552183476174
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(O)NC=[NH+]c2nccnc21",
        "std_free_energy": 1.5456171035766602,
        "relative_population": 0.40921135196744
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]1(O)NC=Nc2[nH+]ccnc21",
        "std_free_energy": 2.13753342628479,
        "relative_population": 0.22640274093077917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]