[
  {
    "molid": "mol16841",
    "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
        "std_free_energy": -2.8936891555786133,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c([NH2+]c3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1",
        "std_free_energy": -6.484095096588135,
        "relative_population": 0.07118918077506503
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1",
        "std_free_energy": -8.98881721496582,
        "relative_population": 0.8713667620912956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]