[
  {
    "molid": "mol25862",
    "smiles": "OC(O)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(O)n1ccnc1",
        "std_free_energy": -5.6239447593688965,
        "relative_population": 0.9989908093999254
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC(O)n1cc[nH+]c1",
        "std_free_energy": -5.928001403808594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C(O)n1ccnc1",
        "std_free_energy": 7.0930352210998535,
        "relative_population": 0.5591947254816125
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]C([O-])n1cc[nH+]c1",
        "std_free_energy": 7.330929756164551,
        "relative_population": 0.44080527451838747
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]C([O-])n1ccnc1",
        "std_free_energy": 11.201759338378906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.98,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]