[
  {
    "molid": "mol7252",
    "smiles": "COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC",
        "std_free_energy": -6.292618751525879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2c[nH+]c(N)nc2N)cc(Br)c1OC",
        "std_free_energy": -0.94427490234375,
        "relative_population": 0.305313006761206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc(N)nc2[NH3+])cc(Br)c1OC",
        "std_free_energy": -0.2935977876186371,
        "relative_population": 0.15927947876759638
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc(N)[nH+]c2N)cc(Br)c1OC",
        "std_free_energy": -0.26256030797958374,
        "relative_population": 0.15441177655136124
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc([NH3+])nc2N)cc(Br)c1OC",
        "std_free_energy": -1.165725588798523,
        "relative_population": 0.3809957379198364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]