[
  {
    "molid": "mol26211",
    "smiles": "CC1=Nc2nccnc2[C@@H](O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2nccnc2[C@@H](O)N1",
        "std_free_energy": -6.903818130493164,
        "relative_population": 0.9999746642013267
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2nccnc2[C@@H](O)N1",
        "std_free_energy": -3.1033549308776855,
        "relative_population": 0.6240928538234592
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2ncc[nH+]c2[C@@H](O)N1",
        "std_free_energy": -1.9490416049957275,
        "relative_population": 0.1967602210982235
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2[nH+]ccnc2[C@@H](O)N1",
        "std_free_energy": -1.8552570343017578,
        "relative_population": 0.17914602670784083
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=Nc2nccnc2[C@@H](O)[N-]1",
        "std_free_energy": 0.1483016014099121,
        "relative_population": 0.2556411482338633
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=Nc2nccnc2[C-](O)N1",
        "std_free_energy": -0.9192914962768555,
        "relative_population": 0.7434992774398386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]