[
  {
    "molid": "mol26284",
    "smiles": "Cc1nc(-c2ccccc2)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(-c2ccccc2)nc2nccnc12",
        "std_free_energy": -9.065038681030273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)[nH+]c2nccnc12",
        "std_free_energy": -0.23180478811264038,
        "relative_population": 0.34489861200258615
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)nc2ncc[nH+]c12",
        "std_free_energy": 1.2020564079284668,
        "relative_population": 0.0822192368437892
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)nc2[nH+]ccnc12",
        "std_free_energy": 0.13721740245819092,
        "relative_population": 0.23846637260398426
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c(-c2ccccc2)nc2nccnc12",
        "std_free_energy": -0.2009393572807312,
        "relative_population": 0.33441577854964033
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]