[
  {
    "molid": "mol16392",
    "smiles": "COc1cc(/C=C2\\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1",
        "std_free_energy": -3.010901689529419,
        "relative_population": 0.11227691633760206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1",
        "std_free_energy": -5.0785932540893555,
        "relative_population": 0.8877230836623979
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1",
        "std_free_energy": 2.5137369632720947,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]