[
  {
    "molid": "mol2963",
    "smiles": "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1",
        "std_free_energy": -7.234807014465332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc[nH+]2)c1",
        "std_free_energy": -0.3820623755455017,
        "relative_population": 0.5764445454106577
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)[nH+]cn2)c1",
        "std_free_energy": 0.18361523747444153,
        "relative_population": 0.32740617655634746
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)c1cccc(-c2cc([NH2+]c3ccc(OC(F)(F)F)cc3)ncn2)c1",
        "std_free_energy": 1.4089148044586182,
        "relative_population": 0.09614927803299497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]