[
  {
    "molid": "mol2802",
    "smiles": "CC1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)C1",
        "std_free_energy": -7.030336856842041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1CCCN(C(=O)c2ccc([NH2+]c3ccc(Cl)cc3)nc2)C1",
        "std_free_energy": 0.04349604994058609,
        "relative_population": 0.17683402628285194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)[nH+]c2)C1",
        "std_free_energy": -1.4944502115249634,
        "relative_population": 0.8231659737171481
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]