[
  {
    "molid": "mol25961",
    "smiles": "COC(O)(c1ccccc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO[C@@](O)(c1ccccc1)n1ccnc1",
        "std_free_energy": -5.81169319152832,
        "relative_population": 0.9942217235928791
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@](O)(c1ccccc1)n1cc[nH+]c1",
        "std_free_energy": -3.6403942108154297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[C@@]([O-])(c1ccccc1)n1ccnc1",
        "std_free_energy": 5.289909839630127,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]