[
  {
    "molid": "mol25860",
    "smiles": "O=C(O)c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1nnn[nH]1",
        "std_free_energy": -0.8714641332626343,
        "relative_population": 0.9999153471580537
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)c1[nH]nn[nH+]1",
        "std_free_energy": 9.959887504577637,
        "relative_population": 0.8098236805119386
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "O=C(O)c1n[nH+]n[nH]1",
        "std_free_energy": 11.526034355163574,
        "relative_population": 0.16913034587439957
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nnn[nH]1",
        "std_free_energy": -10.396502494812012,
        "relative_population": 0.8210661107225985
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1nnn[n-]1",
        "std_free_energy": -8.872915267944336,
        "relative_population": 0.17893388927740161
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nnn[n-]1",
        "std_free_energy": -13.912837982177734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]