[
  {
    "molid": "mol26246",
    "smiles": "OC1=Nc2ncc(O)nc2C(O)N1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cnc2c(n1)[C@H](O)NC(O)=N2",
        "std_free_energy": -3.6381449699401855,
        "relative_population": 0.44994210284743513
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "OC1=Nc2ncc(O)nc2[C-](O)N1",
        "std_free_energy": -3.175337791442871,
        "relative_population": 0.28324485502077673
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "[O-]C1=Nc2ncc(O)nc2[C@H](O)N1",
        "std_free_energy": -3.0067880153656006,
        "relative_population": 0.239310520974165
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1cnc2c(n1)[C@H](O)[N-]C(O)=N2",
        "std_free_energy": 5.526544094085693,
        "relative_population": 0.1290288703035737
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]C1=Nc2ncc(O)nc2[C@H](O)[N-]1",
        "std_free_energy": 5.41959810256958,
        "relative_population": 0.14359289413368037
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "[O-][C-]1NC(O)=Nc2ncc(O)nc21",
        "std_free_energy": 4.986232757568359,
        "relative_population": 0.2214833719894502
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "[O-]c1cnc2c(n1)[C-](O)NC(O)=N2",
        "std_free_energy": 6.12270975112915,
        "relative_population": 0.07108458621497768
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "OC1=Nc2ncc(O)nc2[C-](O)[N-]1",
        "std_free_energy": 4.962300777435303,
        "relative_population": 0.22684784281768527
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "[O-]C1=Nc2ncc(O)nc2[C-](O)N1",
        "std_free_energy": 6.007378578186035,
        "relative_population": 0.07977432381881767
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.695,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]