[
  {
    "molid": "mol25670",
    "smiles": "Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
        "std_free_energy": -5.312908172607422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
        "std_free_energy": -6.974350452423096,
        "relative_population": 0.9360020472859133
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ccnc1CCOC(=O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl",
        "std_free_energy": -4.092726230621338,
        "relative_population": 0.05245698193218352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]