[
  {
    "molid": "mol2983",
    "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1",
        "std_free_energy": -6.387941360473633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1[NH2+]Cc1ccncc1",
        "std_free_energy": -2.0294992923736572,
        "relative_population": 0.2968121732762277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1cc[nH+]cc1",
        "std_free_energy": -2.892023801803589,
        "relative_population": 0.7031878267237722
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]