[
  {
    "molid": "mol26273",
    "smiles": "c1ccc(-c2ncc3nccnc3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ncc3nccnc3n2)cc1",
        "std_free_energy": -7.47377872467041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ncc3nccnc3[nH+]2)cc1",
        "std_free_energy": -0.7717505693435669,
        "relative_population": 0.30282724902027097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ncc3ncc[nH+]c3n2)cc1",
        "std_free_energy": -0.29854094982147217,
        "relative_population": 0.18866121401780658
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2nc3nccnc3c[nH+]2)cc1",
        "std_free_energy": -1.1182230710983276,
        "relative_population": 0.42821911239402655
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc(-c2ncc3[nH+]ccnc3n2)cc1",
        "std_free_energy": 0.5557366609573364,
        "relative_population": 0.08029242456789584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]