[
  {
    "molid": "mol13598",
    "smiles": "CN(C)c1ncc(Br)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc(Br)s1",
        "std_free_energy": -6.473825454711914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc(Br)s1",
        "std_free_energy": 0.06372644752264023,
        "relative_population": 0.7603652410193864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cc(Br)s1",
        "std_free_energy": 1.2184094190597534,
        "relative_population": 0.2396347589806136
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]