[
  {
    "molid": "mol16259",
    "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1",
        "std_free_energy": -6.354267120361328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccn[nH+]1",
        "std_free_energy": 0.5302401781082153,
        "relative_population": 0.10660633172089215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)[nH+]cnc2cc1OCCn1ccnn1",
        "std_free_energy": -0.4119568467140198,
        "relative_population": 0.2735104779677907
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1cc[nH+]n1",
        "std_free_energy": 0.6199631690979004,
        "relative_population": 0.09745784406920627
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2c([NH2+]c3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1",
        "std_free_energy": 0.14519593119621277,
        "relative_population": 0.15667712417888668
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)nc[nH+]c2cc1OCCn1ccnn1",
        "std_free_energy": -0.7025620937347412,
        "relative_population": 0.3657482220632242
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]