[
  {
    "molid": "mol2929",
    "smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1",
        "std_free_energy": -6.821008682250977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1",
        "std_free_energy": -0.6874033212661743,
        "relative_population": 0.2712655056746612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1ccc[nH+]c1",
        "std_free_energy": -1.6756147146224976,
        "relative_population": 0.7287344943253389
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]