[
  {
    "molid": "mol2812",
    "smiles": "CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1",
        "std_free_energy": -4.786111831665039,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC(C)(C[NH+]2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1",
        "std_free_energy": -8.306020736694336,
        "relative_population": 0.9908894023645298
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]