[
  {
    "molid": "mol16053",
    "smiles": "O=C(NOCCO)c1ncc2cncn2c1Nc1ccc(I)cc1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NOCCO)c1ncc2c[nH+]cn2c1Nc1ccc(I)cc1F",
        "std_free_energy": -1.21052885055542,
        "relative_population": 0.6466912443412575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NOCCO)c1ncc2cncn2c1[NH2+]c1ccc(I)cc1F",
        "std_free_energy": 0.5452209115028381,
        "relative_population": 0.11173379450046017
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(NOCCO)c1[nH+]cc2cncn2c1Nc1ccc(I)cc1F",
        "std_free_energy": -0.22583970427513123,
        "relative_population": 0.24157496115828245
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(NOCCO)c1[nH+]cc2c[nH+]cn2c1Nc1ccc(I)cc1F",
        "std_free_energy": 10.269818305969238,
        "relative_population": 0.0820502535726777
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(NOCCO)c1ncc2c[nH+]cn2c1[NH2+]c1ccc(I)cc1F",
        "std_free_energy": 7.869884014129639,
        "relative_population": 0.9043949891245507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]