[
  {
    "molid": "mol16052",
    "smiles": "O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F",
        "std_free_energy": -6.191125869750977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NOCCO)c1ccc2c[nH+]cn2c1Nc1ccc(I)cc1F",
        "std_free_energy": -2.893925666809082,
        "relative_population": 0.772662672312035
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NOCCO)c1ccc2cncn2c1[NH2+]c1ccc(I)cc1F",
        "std_free_energy": -1.6705180406570435,
        "relative_population": 0.2273373276879649
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]