[
  {
    "molid": "mol25405",
    "smiles": "OC(c1c[nH]cn1)c1cnc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H](c1c[nH]cn1)c1cnc[nH]1",
        "std_free_energy": -5.925588607788086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1",
        "std_free_energy": -6.842589855194092,
        "relative_population": 0.6101355843617355
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1",
        "std_free_energy": -6.394707679748535,
        "relative_population": 0.38986441563826446
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OC(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1",
        "std_free_energy": -3.4236297607421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]