[
  {
    "molid": "mol15539",
    "smiles": "Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1",
        "std_free_energy": -6.955735206604004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1",
        "std_free_energy": 1.5753880739212036,
        "relative_population": 0.247089085925054
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1",
        "std_free_energy": 0.4611901044845581,
        "relative_population": 0.7529109140749459
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1",
        "std_free_energy": 15.151995658874512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.259999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]