[
  {
    "molid": "mol2916",
    "smiles": "Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1",
        "std_free_energy": -6.138324737548828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)c[nH+]1",
        "std_free_energy": -2.9886081218719482,
        "relative_population": 0.5471738792152248
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]c2ncc(C(=O)N3CCCCC3)cc2Cl)cn1",
        "std_free_energy": -2.1819777488708496,
        "relative_population": 0.2442363140527325
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(Nc2[nH+]cc(C(=O)N3CCCCC3)cc2Cl)cn1",
        "std_free_energy": -2.0242111682891846,
        "relative_population": 0.2085898067320427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]