[
  {
    "molid": "mol2788",
    "smiles": "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1",
        "std_free_energy": -2.6617159843444824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)c1cc(Cl)c(N)c(Cl)c1",
        "std_free_energy": -9.777030944824219,
        "relative_population": 0.9631429012370604
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]