[
  {
    "molid": "mol2982",
    "smiles": "O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1",
        "std_free_energy": -7.5400590896606445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2nccc[nH+]2)CC1",
        "std_free_energy": -0.07628518342971802,
        "relative_population": 0.36715057341799945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(F)c(Cl)c1)C1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -0.6207456588745117,
        "relative_population": 0.6328494265820005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]