[
  {
    "molid": "mol20004",
    "smiles": "CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -4.887927055358887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/[NH2+]c3ccccc3/2)CC1",
        "std_free_energy": -5.955173015594482,
        "relative_population": 0.0769984356278194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -8.016897201538086,
        "relative_population": 0.6051699278476932
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -7.332280158996582,
        "relative_population": 0.30517709533011006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]